SMEC 2017
FORT LAUDERDALE, FLORIDA; LABADEE, HAITI; SAN JUAN, PUERTO RICO;
PHILIPSBURG, ST. MAARTEN; BASSETERRE, ST KITTS & NEVIS; FORT LAUDERDALE
April 1-9, 2017
Sponsored by:
High Pressure Science Society of America
(HIPSSA)
Center of the Study of Matter at Extreme
Conditions (CeSMEC)
Florida International University, Miami, FL USA
Cubic boron nitride (cBN)
products for high pressure research
and
industrial applications
For all inquiries, please contact:
e - mail: [email protected]
Phone: +38093-851-35-19
Skype: linatec438
2
Preface
It has been a very successful history for the biannual international conference series on the
Study of Matter at Extreme Conditions (SMEC). We are particularly proud that the 9th SMEC
meeting (April 1-9, 2017) is held in honor of Professor Surendra Saxena for his 50-year
magnificent contributions to the research field of SMEC. In addition to his nearly 250 scientific
papers and 10 authored/ edited books, Prof. Saxena has been the driving force for organizing the
SMEC conference series since the first meeting in 2001. He also initiated the tradition of holding
the conference on a cruise ship so that the cost of the conference is reduced and opportunity for
scientific discussions among the participants is enhanced.
In recent years, study of mater at extreme conditions has been significantly advanced and
has made a number of major breakthroughs in a wide range of science fields. The highest record
of Tc has been kept for matter at high pressures. The new oxidation state of iron (FeO 2) is
discovered under high pressure condition. More challenging issues like these are discussed at the
9th SMEC meeting. Consisting of 16 symposia and 1 plenary session, the meeting brings together
nearly 100 participants from 12 counties (Canada, China, France, Germany, India, Japan, Korea,
Poland, Russia, Sweden, United Kingdom and USA). The scientific contributions cover a wide
range of themes, including structure and electronic structures of ultra light materials,
Nanostructured and disordered carbon at extreme conditions, Correlated Electron Systems and
Thermoelectric Materials at High Pressures, 2D Materials beyond graphene, Hydrogen Storage &
Hydrides, Production & Fuel Cell, Layered superconductors and related functional materials,
Orbital control for novel functions in multiband systems, Physics and Chemistry of Earth and
Planetary Interiors, High-Pressure Synthesis of Novel Materials, Nanostructured materials and
devices, Spin-Orbit Coupled Materials, Advanced Technologies for Advanced Characterizations
of Advanced Materials under Extreme Conditions, Nano Materials at High Pressure, HighPressure Researches in China: Theories and Experiments, Biology and biological materials under
extreme conditions, Computational Materials Structure and Property Predictions - Methods and
Applications for High Pressure and Low-Dimensional Systems.
On behalf of all the organizers and symposium conveners, I have great pleasure to welcome
all of you to the 9th SMEC conference in honor of Professor Surendra Saxena, and thank you all
for your enthusiastic participations.
Jiuhua Chen
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CONFERENCE SCHEDULE
18:00-19:00
8:30-10:30
10:30-11:00
11:00-12:30
12:30-14:00
14:00-15:00
15:30-16:00
16:00-18:00
19:00-20:00
16:30-19:00
8:30-10:30
10:30-11:00
11:00-12:30
9:00 – 17:00
9:00 – 15:00
16:30-17:00
17:00-18:30
8:00-10:30
Saturday, April 1, 2017
Registration – Conference Center
Sunday, April 2, 2017
Plenary Sessions
Coffee Break
Physics and Chemistry of Earth and Planetary Interiors
Lunch
Physics and Chemistry of Earth and Planetary Interiors
Coffee Break
Physics and Chemistry of Earth and Planetary Interiors/
Biology and biological materials under extreme conditions/
Reception – Olive or Twist
Monday, April 3, 2017
Plenary Sessions
Tuesday, April 4, 2017
Structure and electronic structures
Nano Materials at High Pressure/
of ultra light materials/
High-Pressure Synthesis of Novel
Orbital control for novel functions Materials
in multiband systems
Coffee Break
Orbital control for novel functions High-Pressure Synthesis of Novel
in multiband systems
Materials
Hydrogen: Storage & Hydrides,
Production & Fuel Cell
Wednesday, April 5, 2017
Work in groups
Thursday, April 6, 2017
HIPSSA meeting
Plenary Sessions
Poster Session
Friday, April 8, 2017
Layered superconductors and
High-Pressure Researches in China:
related functional materials
Theories and Experiments
10:30-11:00
11:30-12:30
Spin-Orbit Coupled Materials
12:30-14:00
14:00 -15:30
Spin-Orbit Coupled Materials
Coffee Break
High-Pressure Researches in China:
Theories and Experiments
Lunch
High-Pressure Researches in China:
Theories and Experiments/
Advanced Technologies for Advanced
Characterizations of Advanced
Materials under Extreme Conditions
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15:30-16:00
16:30-18:00
8:00-10:30
10:30-11:00
11:00-12:30
12:30-14:00
14:00-15:30
15:30-16:00
16:00-17:00
17:00-18:00
18:30-19:30
Coffee Break
Structure and electronic structures
Advanced Technologies for Advanced
of ultra light materials
Characterizations of Advanced
Materials under Extreme Conditions
Saturday, April 9, 2017
Computational Materials Structure Nanostructured materials and devices/
and Property Predictions
Nanostructured and disordered carbon at
extreme conditions
Coffee Break
Nano Materials at High Pressure
Nanostructured and disordered carbon at
extreme conditions/
2D Materials beyond graphene
Lunch
Correlated Electron Systems and Thermoelectric Materials at High Pressures
Coffee Break
Correlated Electron Systems and Thermoelectric Materials at High Pressures/
Hydrogen Storage & Hydrides, Production & Fuel Cell
Plenary Sessions
Farewell Party - Solarium
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Cruise Itinerary Freedom of the Seas: April 1, - April 9, 2017
Date
Port Location
1-Apr
FORT LAUDERDALE, FLORIDA
2-Apr
CRUISING
3-Apr
LABADEE, HAITI
8:00 AM
4:00 PM
4-Apr
SAN JUAN, PUERTO RICO
1:30 PM
9:00 PM
5-Apr
PHILIPSBURG, ST. MAARTEN
9:00 AM
6:00 PM
6-Apr
BASSETERRE, ST KITTS & NEVIS
7:00 AM
4:00 PM
7-Apr
CRUISING
8-Apr
CRUISING
9-Apr
FORT LAUDERDALE, FLORIDA
6
Arrive
Depart
5:30 PM
5:30 AM
Sunday, April 2, 2017
Chairperson: Surendra Saxena
Plenary Session
8:30 - 9:30
Ho-Kwang Mao
Superoxidation, hydrogen generation, and new paradigm of the Earth
9:30 - 10:30
Arun Bansil
Topological Materials, Doughnuts and Soccer Balls
10:30-11:00
Coffee Break
Chairperson: J. Tse
Physics and Chemistry of Earth and Planetary Interiors
11:00 - 11:30
Tomoo Katsura, Zhaodong Liu and Takayuki Ishii
Development of ultrahigh-pressure multi-anvil press and phase relations in the
system MgO–SiO2–Al2O3 to 50 GPa
11:30 - 12:00
Jiuhua Chen, Shu Huang, Dawei Fan, Suying Chien, Ruilian Tang, Xue Liang
Water influence on the equation of state of pyrope
12:00 - 12:30
Shun-ichiro Karato, Jennifer Girard, Anwar Mohiuddin, and Noriyoshi Tsujino
Recent progress in the experimental studies on plastic deformation under the
deep Earth conditions
Lunch
Chairperson: Shun-ichiro Karato
Robert C. Liebermann
Indoor vs Outdoor Geophysics
12:30-14:00
14:00 - 14:30
14:30 - 15:00
Xinguo Hong
Polyamorphs of vitreous GeO2 up to lower mantle pressures
15:00 - 15:30
Jinfu Shu
Research micro-nano mineral , Discover new mineral—Study
mineralogy under extreme conditions
15:30 - 16:00
Coffee Break
Chairperson: Robert C. Liebermann
16:00 - 16:30
J.S. Tse
Thermal conductivity of mineral materials
16:30 - 17:00
Alexander F. Goncharov
Chemistry of carbon in carbonates at the Earth’s mantle conditions
Biology and biological materials under extreme conditions
17:00 - 17:30
Shinsuke Matsuda, Yoshihisa Mori, Rachael Hazael, Filip Meersman, Paul F.
McMillan, Simon Galas, Naurang L. Saini and Fumihisa Ono
High-pressure tolerance of Artemia eggs observed by using water as a pressure
medium
Hydrogen Storage & Hydrides, Production & Fuel Cell
17:30-18:00
M. A. Kuzovnikov, H. Meng, M. Tkacz
X-ray investigations of selected transition metals under high pressure of
hydrogen
7
Monday, April 3, 2017
Plenary Session
Chairperson: Jiuhua Chen
16:30 - 17:00
Surendra K Saxena
Earth was not created in six days
17:00 - 18:00
J.S. Tse
Atomic sizes and oxidation states of minerals at high pressure
18:00 - 19:00
Robert C. Liebermann
The role of serendipity in my carrier…
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Tuesday, April 4, 2017
Room 1
Room 2
Orbital control for novel functions
in multiband systems
Chairperson: Cheng-Chien Chen
Maosheng Miao, Activating inner-shell
electrons and idle orbitals by high
pressure
High-Pressure Synthesis of Novel
Materials
Chairperson: Qiang Zhu
Zhisheng Zhao, Haidong Zhang, Duck
Young Kim, Wentao Hu, Emma S. Bullock,
Timothy A. Strobel, Properties of exotic
metastable Ge: the case of ST12
9:00 – 9:30
Hyowon Park, Energetics of spin-state
transitions in LaCoO3: DFT+DMFT
and DFT+U study
Elissaios Stavrou, Yansun Yao, Sergey
Lobanov, Joseph M. Zaug, Hanyu Liu,
Paulius V. Grivickas, Eran Greenberg, Vitali
B. Prakapenka, Alexander F. Goncharov,
Synthesis of Xenon-Iron/Nickel
intermetallic compounds at extreme
thermobaric conditions
9:30 – 10:00
Alex Taekyung Lee, Chris A.
Marianetti, Orbital ordering in
rhenium based double perovskites: a
first-principles investigation
A. Hermann, M. Mookherjee, X. Zhong, Y.
Wang, Y. Ma
New hydrous mineral phases stable at
Earth lower mantle conditions and inside
super-Earths
8:30 – 9:00
10:00 – 10:30 Changyoung Kim, Towards controlling
the octahedron distortion of transition
metal oxides
Ashkan Salamat, John Kearney, Christian
Childs, Eunja Kim, Chris Pickard, Dean
Smith Unexpected structural and electronic
behavior in the Group 14 nitrides
10:30 – 11:00
Coffee Break
Chairperson: Hyowon Park
Chairperson: Ashkan Salamat
Orbital control for novel functions High-Pressure Synthesis of Novel
in multiband systems
Materials
11:00 – 11:30 Myung Joon Han, Magnetism, spinlattice-orbital coupling and exchangecorrelation energy in oxide heterostructures: nickelate, titanate, and
ruthenate
Qiang Zhu, Structure prediction from
perfect crystals to defects
11:30 – 12:00 Cheng-Chien Chen,
Topological order and symmetryprotected topological phase on
frustrated lattices
Xiao-Jia ChenSuperconductivity from
compressed narrow bandgap
semiconductors
12:00 – 12:30 N.L. Saini,
Different electronic phases in ironbased superconductors
Hydrogen: Storage & Hydrides,
Production & Fuel Cell
H. Meng, T. Palasyuk, S. Saxena, V. Drozd,
M. Tkacz, X-ray and Raman investigations
of dysprosium trihydride under high
pressure
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Thursday, April 6, 2017
16:30
G.P. Das The Legacy of Walter Kohn
17:00 -18:30 Poster Session
Qisheng Wang, Jie Li, Jean Besbas, Chuang-Han Hsu, Tay-Rong Chang, Hsin Lin, Haixin Chang and
Hyunsoo Yang, Room-temperature nanosecond spin relaxation in few-layer WTe2 and MoTe2
M.A. Kuzovnikov, M.I. Eremets, A.P. Drozdov, S. Besedin, M.Tkacz, Metallization of erbium and yttrium
trihydrides under high pressure
Tomoo Katsura, Norimasa Nishiyama, Stefan Sonntag, Eleonora Kulik, Norbert Gaida, Wolfgang Drube
and Astrid Holzheid, Introduction of an experimental station for high-pressure and high-temperature in
situ X-ray observation with a large-volume press in a damping Wiggler beam line in PETRA-III
Extension, DESY
Hang Cui, Hongyang Zhu, Guangyan Fu, and Qiliang Cui, High-pressure phase transition behaviors of
Nd:NaY(WO4)2
Changyoung Kim, Towards controlling the octahedron distortion of transition metal oxides
Shu Nagano, Shinsuke Matsuda, Yoshihisa Mori, Rachael Hazael, Filip Meersman, Paul F. McMillan,
Simon Galas, Naurang L. Saini and Fumihisa Ono, High-pressure tolerance of turnip leaf seeds observed
using water as a pressure medium
Melania Antillon, Pranjal Nautiyal, Laura Reyes, Arvind Agarwal Synthesis of boron nitride nanotubes
reinforced aluminum composites by roll-bonding technique
Weiwei Zhang, Artem R. Oganov, Qiang Zhu, Sergey Lobanov, Elissaios Stavrou, Alexander F.
Goncharov, Stability of numerous novel potassium chlorides at high pressure
Xiaoling Zhou, Yield strength of nano nickel: Probing the lower size limit of Hall-Petch effect
10
Friday, April 7, 2017: Morning Sessions
Room 1
Room 2
Chairperson: Naurang L. Saini
Layered superconductors and
related functional materials:
8:00 – 8:30
Vadim Ksenofontov, S. Shylin, S. A.
Medvedev, P. Naumov, G. Wortmann, C.
Felser, Local and itinerant magnetism in
Fe-based superconductors
8:30:9:00
Hidetomo Usui
First principles study and model analysis
on thermoelectrics and superconductivity
in layered Bi(S,Se)2-based compounds
8:30 – 9:00
Yang Ding Correlation of Novel Micronscale Ribbon-like Phase and TC in
Bi2Sr2CaCu2O8+b Superconductor
9:30 – 10:00 E. Paris, T. Wakita, Y.Mizuguchi, T.
Mizokawa, T. Yokoya, N. L. Saini
Mixed valence, local structure and
superconductivity in BiS2-based layered
superconductors
Spin-Orbit Coupled Materials
10:00 – 10:30 Katsumi Tanigaki, Preparation of
topological materials and their electronic
properties: From graphene to topological
insulators
10:30 – 11:00
11:00 – 11:30
11:30 – 12:00
12:00 – 12:30
Chairperson: Yang Ding
High-Pressure Researches in China:
Theories and Experiments
Mingliang Tian
Introduction of Research on High
Pressure and Magnetic Fields in CHMFL
Fei Zhang, Hongbo Lou, Zhidan Zeng,
Qiaoshi Zeng
Polymorphism in a high-entropy alloy
Wenge Yang
Formed at High Pressure for LithiumAir Batteries
Quanjun Li, Benyuan Cheng, Huafang
Zhang, and Bingbing Liu
Pressure-induced structural phase
transitions and insulator-metal
transitions in VO2 nanomaterials
Xigui Yang, Xiangying Wu, Mingguang
Yao, Shijie Liu, Shuanglong Chen,Ke
Yang, Ran Liu, Tian Cui, Bertil Sundqvist,
and Bingbing Liu
Novel Superhard sp3 Carbon Allotrope
from Cold Compressed C70 Peapods
Coffee Break
Chairperson: Richard G. Hennig
Chairperson: Wenge Yang
Spin-Orbit Coupled Materials
High-Pressure Researches in China:
Theories and Experiments
Sergey Borisenko, Experimental
Mingguang Yao, Bingbing Liu
realization of type-II Weyl state
High pressure study on noncrystalline
in non-centrosymmetric TaIrTe4
carbon materials
Yan Zhang, Chenlu Wang, Li Yu, et al.,
Ling-Yun PAN,a Yan LUO,a Zhi-Wei
WANG,a Yong-Jun BAO,a Xiao-Li
Electronic evidence of temperatureHUANG,a Qiang ZHOU,a Dong-Xiao
induced lifshitz transition and
LU,a Tian CUI a
topological nature in ZrTe5
High-pressure Affected Exciton
Dynamics of CdSe/ZnS Core-shell
Quantum Dots
Tay-Rong Chang, Su-Yang Xu, Daniel S. Jianlin Luo
Sanchez, et al., Type-II symmetrySuperconductivity and magnetism in
protected topological dirac semimetals
CrAs and MnP under physical and
chemical pressure.
11
Friday, April 7, 2017: Afternoon Sessions
Room 1
Room 2
14:00 – 14:30
Chairperson: Arun Bansil
Chairperson: Luhong Wang
Spin-Orbit Coupled Materials
High-Pressure Researches in China: Theories
and Experiments
Richard G. Hennig, Michael Ashton, Benjamin
Zhaorong Yang
Revard, et al., Magnetic order and spin-orbit
Pressure effect on topological electronic materials
interactions in 2D materials
14:30 – 15:00
Kyungwha Park
Engineering and probing topological properties
of Dirac semimetal films by asymmetric charge
transfer
Advanced Technologies for Advanced
Characterizations of Advanced Materials under
Extreme Conditions
Xiaoling Zhou, Nobumichi Tamura, and Bin Chen
Reversal in the Size Dependence of Grain
Rotation
15:00 – 15:30
Jin-Qin Huang, Chuang-Han Hsu, Hsin Lin,
Dao-Xin Yao and Wei-Feng Tsai
Topological superconductivity in Sb(111) thin
films close to Van Hove singularities
15:30 – 16:00
16:00 – 16:30
16:30 – 17:00
17:00 – 17:30
17:30 – 18:00
18:00-18:30
Robert C. Liebermann, Xuebing Wang, Ting Chen,
Xintong Qi, Baosheng Li
Recent Advances in Measurements of Sound
Velocities in Minerals by Ultrasonic
Interferometry at High Pressures and
Temperatures using Synchrotron X-radiation
Coffee Break
Chairperson: A. F. Goncharov
Chairperson: Haozhe Liu
Advanced Technologies for Advanced
Spin-Orbit Coupled Materials
Characterizations of Advanced Materials under
Extreme Conditions
E. Paris, B. Joseph, M. Nohara, T. Mizokawa, N. T Katsura、 H Fei, S Koizumi, M Wiedenbeck, N
L. Saini
Sakamoto, H. Yurimoto
Spectroscopy of IrTe2 based dichalcogenides
Measurement of element self-diffusion coefficient
at high pressures and high temperatures
Structure and electronic structures of ultra
light materials
A. F. Goncharov, S. S. Lobanov, V. B.
Haozhe Liu, Luhong Wang, Shengyi Xie,
Prakapenka, Eran Greenberg
Chenglong Lin, Vitali Prakapenka
Stable high-pressure phases in the H-S system
Coordination number evolution during pressure
determined by chemically reacting hydrogen
induced phase transitions
and sulfur
V N Robinson Yanchao Wang Yanming Ma
Changzeng Fan
Andreas Hermann
Manipulating weak reflections in Aperiodic
Stabilization of ionic ammonia-water phases
Crystals
inside icy planets
K. Shimizu, M. Einaga, M. Sakata, H. Nakao, A. Chen-Zhong Li, Shaoming Shuang, Pratik Shah,
Masuda, M. Eremets, A. Drozdov, I. Troyan, N.
Chuan Dong
Hirao, Y. Ohishi
MEMS Devices for Neural Chemicals Recording
Pressure-Induced Superconductivity and New
and Mapping
Structure in Sulfur Hydride
Jose A. Flores-Livas, StefanGoecker
Emergence of superconductivity in H2O ice
under pressure
12
Saturday, April 8, 2017: Morning Sessions
Room 1
Room 2
8:00 – 8:30
Chairperson: Artem R. Oganov
Computational Materials Structure
and Property Predictions
Benjamin Revard, Arunima Singh, Rohit
Ramanathan, et al., Computational
discovery of two-dimensional materials
with a genetic algorithm for structure
prediction
8:30 – 9:00
Michael Ashton, Dorde Gluhovic, Joshua
Paul, et al., Half-metals in the 2D
materials landscape
9:00 – 9:30
Artem R. Oganov, Computational
materials discovery using evolutionary
algorithms
Vladan Stevanović, Predicting
polymorphism in inorganic solids
9:30 – 10:00
10:00 – 10:30
10:30 – 11:00
11:00 – 11:30
11:30 – 12:00
12:00 – 12:30
Chairperson: A. V. Soldatov
Nanostructured materials and
devices
P. Nautiyal, L.Embrey, B.Boesl, A.
Agarwal
Multi-Scale Mechanics and Electrical
Transport in a Free-Standing 3D
Architecture of Graphene and Carbon
Nanotubes by Pressure Assisted Welding
R. Agrawal, Y.Hao, E.Adelowo,
A.Henriques, C.Wang
Materials and Architecture Perspectives
for On-Chip Energy Storage and Power
Generation
Nanostructured and disordered carbon
at extreme conditions
Vladimir Blank Phase transitions and
carbon stability at high pressures
J. Cui, M. Yao, H. Yang, Z. Liu, S. Liu, M.
Du, Q. Li, R. Liu, T Cui, B. Sundqvist, B.
Liu, Structural Stability and Deformation
of Sm-containing metallofullerenes under
High Pressure
J.S. Tse, X. Yong and C.S. Yoo,
Meng Hu, Julong He,at al.
Structures and dynamical properties of
Advanced Hybrid carbons: Glassy carbon
extended CO2
and Compressed Glassy carbon
Coffee Break
Chairperson: Lin Wang
Chairperson: G.P. Das
Nanostructured and disordered carbon
Nano Materials at High Pressure
at extreme conditions
Hao Yan, Superlattice formation and
A. V. Soldatov, P. Botella, X. Devaux,
M.Dossot, M. Mases,
phase transition of monodispersed gold
nanoparticles
Single-walled carbon nanotubes under
high dynamic compression: structural
integrity limits and beyond
Zhidan Zeng, Phase transition dominated 2D Materials beyond graphene
plastic deformation in silicon
A. Loganathan, A.Sharma, P. Nautiyal, S.
nanoparticles
Suwas, B. Boesl, Ar.Agarwal
Reaction Synthesis of 2D Boron Nitride
Nanoplatelet and Graphene Nanoplatelet
by Spark Plasm Sintering for BCN
formation
Ming-Guang Yao, Tian-yi Wang, Shuang- Maria C. Asensio
long Chen, Ye Yuan, Bing-Bing Liu,
Imaging electronic structure of smart low
High pressure study of one-dimensional dimensional materials by NanoARPES:
nanostructures
graphene, hBN, MoS2 among others
13
Saturday, April 8, 2017: Afternoon Sessions
Room 1
Room 2
Chairperson: Dan Dessau
Correlated Electron Systems and Thermoelectric Materials at High Pressures
14:00 – 14:30 Emma Pugh High Pressure Structural and Resistivity Measurements around
Magnetic Quantum Critical Points
14:30 – 15:00 Yang Ding RIXS Study of Electron Strongly Correlated Systems at High Pressure
15:00 – 15:30 Jason Baker, Ravhi Kumar, Changyong Park, Curtis Kenney-Benson, Andrew
Cornelius, and Nenad Velisavljevic Crystal Structure and Thermoelectric Properties
of half-Heusler Alloys at High Pressures
15:30 – 16:00
Coffee Break
Chairperson: Naurang Saini
Correlated Electron Systems and Thermoelectric Materials at High Pressures
16:00 – 16:30 Lin Wang Structural evaluations of pressure-induced superconducting hydrogenenriched systems
Layered superconductors and related functional materials
16:30 – 17:00 Dan Dessau Electronic Structure of Electron and Hole Doped Spin-Orbit Mott
Insulators, and of XMR Materials
Plenary Session
17:00 – 18:00 G.P. Das, 2D Nanostructures: an emerging paradigm in materials science and device
physics
14
Sunday, April 2, 2017
PLENARY SESSION
Sunday, April 2, 2017, 8:30
SUPEROXIDATION, HYDROGEN GENERATION, AND NEW
PARADIGM OF THE EARTH
David H. K. Mao
Center for High-Pressure Science and Technology Advanced Research &
Geophysical Laboratory, Carnegie Institution for Science
With pressure drastically changing chemistry, the concept of stoichiometry is no longer
constrained by the apparent ionic charge consideration. Our recent high P-T experiments found
that the fundamental assumption of oxide stoichiometry based on Mg2+ and Fe2+- Fe3+ no longer
holds. Under the deep lower mantle high P-T conditions above 70 GPa, water will convert the
major mineral (Mg,Fe)O into (Mg,Fe)O 2Hx (0<x<1), with pyrite structure and release hydrogen.
Similarly at the core-mantle boundary, water will convert the Fe from the core into FeO 2Hx with
pyrite structure and release hydrogen. These reactions essentially turn the deep lower mantle into
a giant hydrogen generator. Meanwhile, the accumulation of pyrite-structured phases form largescale, oxygen-rich reservoirs which could cause global geological events such as the great
oxidation event, banded-iron formation, snowball Earth, and mass extinctions.
Sunday, April 2, 2017, 9:30
TOPOLOGICAL MATERIALS, DOUGHNUTS AND SOCCER BALLS
Arun Bansil
Physics Department, Northeastern University, Boston
The revolution started by the discovery of topological insulators a few years ago has turned out to
be the proverbial tip of the much larger iceberg of exotic phases of quantum matter driven by spinorbit coupling effects. Consideration of electronic states protected by time-reversal, crystalline and
particle-hole symmetries has led to the prediction of many novel materials, which can support
Weyl, Dirac and Majorana fermions, and to new types of insulators such as topological crystalline
insulators and topological Kondo insulators, as well as quantum spin Hall insulators with large
band gaps capable of surviving room temperature thermal excitations. [1] I will discuss our recent
theoretical work aimed at predicting topological materials and identify cases where robust
experimental evidence has been obtained toward their successful materials realization. [2-10] I
will also comment on potential of topological materials as next generation platforms for
manipulating spin and charge transport and other applications.
[1] Bansil, Lin and Das, Reviews of Modern Physics 88, 021004 (2016). [2] Chang et al, Science Advances 2, e1600295 (2016). [3]
Huang et al., Proc. National Academy of Sciences 113, 1180 (2016). [4] Zheng et al., ACS Nano 10, 1378 (2016). [5] Xu et al.,
Science 349, 613 (2015). [6] Zeljkovic et al., Nature Materials 14, 318 (2015). [7] He et al., Nature Materials 14, 577 (2015). [8]
Xu et al., Nature Physics 11, 748 (2015). [9] Crisostomo et al., Nano Letters 15, 6568 (2015). [10] Xu et al., Science Advances 1,
e1501092 (2015).
15
Sunday, April 2, 2017, 11:00
DEVELOPMENT OF ULTRAHIGH-PRESSURE MULTI-ANVIL PRESS
AND PHASE RELATIONS IN THE SYSTEM MGO–SIO2–AL2O3 TO 50
GPA
Tomoo Katsura, Zhaodong Liu and Takayuki Ishii
Bayerisches Geoinstitut, University of Bayreuth, Bayreuth, Germany
Mineralogy of the upper mantle and uppermost part of the lower mantle has been studied in detail
by using multi-anvil press (MAP). On the other hand, our knowledge about mineralogy in the
deeper part of the lower mantle is limited, because conventional MAPs can generate pressures only
up to 27 GPa. Hence extension of pressure range generated by MAPs is expected. Although
significant efforts have been made for generating high pressures using sintered diamond (SD)
anvils, this technology requires very high skills. For this reason, we attempted to generate higher
pressure using hard carbide anvils with tapering. This technique allows us generating pressures of
65 and 45 GPa at ambient and high temperature of 2000 K, respectively.
By using MAP technology generating higher than 27 GPa, we studied Al2O3 incorporation in
MgSiO3 bridgmanite (Brg). We first determined the Al2O3 solubility in bridgmanite coexisting
with corundum (Crn) at temperatures of 1700, 2000 and 2300 K and pressures up to 50 GPa (Fig.
1). We found that the Al2O3 solubility increases with increasing pressure and temperature. It was
also found that bridgmanite can be richer in Al2O3 than the pyrope composition by at least 5 mol.%.
Next, we studied incorporation of the MgAlO 2.5 component. We found that the MgAlO 2.5
component increases with increasing Al content in Brg up to 5 mol.%, but it decreases at higher
Al content. It was also found that this component decreases with increasing pressure. Hence, the
MgAlO2.5 component is important only at the top of the lower mantle.
Fig. Phase relations in the system MgSiO 3-Al2O3 at pressures up to 50 GPa and temperatures of
1700, 2000 and 2300 K.
16
Sunday, April 2, 2017, 11:30
WATER INFLUENCE ON THE EQUATION OF STATE OF PYROPE
Jiuhua Chen1,2, Shu Huang2, Dawei Fan1,3, Suying Chien1,4, Ruilian Tang1, Xue Liang2
1
Center for High Pressure Science and Technology Advanced Research
2
Center for the Study of Matter at Extreme Conditions, FIU
3
Institute of Geochemistry, Chinese Academy of Sciences
4
Institute of Earth Sciences, Academia Sinica
Hydrous magnesium pyrope (Mg3Al2Si3O12) was synthesized at pressures from 4 to 9 GPa and
temperature of 1000oC under water saturated condition. Fourier transform infrared spectroscopy
(FTIR) was used to measure the water concentration in the synthetic sample. The result indicates
that solubility of water in pyrope increases as a function of synthesis pressure from 700 wt ppm at
4 GPa to 2000 wt ppm at 7 GPa. Above 7 GPa, the solubility drops back down to 700 wt ppm at 9
GPa. The FTIR spectra show that the mechanism of water uptake in pyrope may change at this
pressure. In situ high-pressure synchrotron x-ray diffraction of both single-crystal and powder
hydrous pyrope was conducted for samples containing different water concentrations. The
pressure-volume (P-V) single-crystal data from room pressure to 30 GPa at ambient temperature
were fitted by a second order Birch-Murnaghan equation of state (BM-EoS) indicating a significant
hydroxyl induced weakening isothermal bulk modulus of pyrope: K0= 173 GPa for anhydrous
pyrope and 160 GPa for hydrous pyrope with 2000 wt ppm water content. The pressure-volumetemperature (P-V-T) EoS of the synthetic hydrous pyrope with 700 wt ppm H2O was also measured
at temperatures up to 900 K and pressures up to 17 GPa, using a diamond anvil cell in conjunction
with in situ synchrotron angle-dispersive powder X-ray diffraction. The high-temperature thirdorder BM-EoS fitting yields K0=162 GPa, K′0= 4.9, (∂K0/∂T)P= -0.018 GPa K-1, and the thermal
expansion coefficient α0= 3.2×10-5 K-1.
Sunday, April 2, 2017, 12:00
RECENT PROGRESS IN THE EXPERIMENTAL STUDIES ON PLASTIC
DEFORMATION UNDER THE DEEP EARTH CONDITIONS
Shun-ichiro Karato, Jennifer Girard, Anwar Mohiuddin, and Noriyoshi Tsujino
Yale University, Department of Geology & Geophysics, New Haven, CT 06520
Studies of plastic deformation of minerals under the deep Earth conditions are critical in
understanding the dynamics of material circulation in Earth. However, quantitative studies on
plastic deformation under the deep Earth conditions are challenging not only due to the difficulties
in quantitative experimental studies but also due to the challenge in the extrapolation. I will review
two topics in this connection: (i) plastic deformation of minerals and their aggregates under the
lower mantle conditions and (ii) grain-size evolution during a phase transformation and its
influence on plastic properties.
We have conducted the first quantitative deformation experiments under the lower mantle
conditions on the mixture of bridgmanite and ferro-periclase. The results show a marked contrast
17
in the creep strength suggesting that strain might be concentrated in a weaker phase (ferropericlase) that leads to shear localization.
Shear localization is also a viable process in the mantle transition zone where substantial grainsize reduction may occur due to the phase transformations. We conduct an experimental study on
the evolution of grain-size during the olivine to wadsleyite phase transformation. The results show
that the phase transformation occurs mostly through the nucleation of new grains at grainboundaries and the size of new grains is strongly dependent on temperature at which the phase
transformation occurs.
Some possible implications of these results on the dynamics of mantle convection will be
discussed.
Sunday, April 2, 2017, 14:00
INDOOR VS OUTDOOR GEOPHYSICS
Robert C. Liebermann1,2
1
Department of Geosciences, Stony Brook University, Stony Brook, NY USA
2
Mineral Physics Institute, Stony Brook University, Stony Brook, NY USA
Knowledge of the composition and mineralogy of the Earth’s interior is provided by direct
sampling [geology], direct observation of wave propagation [seismology] and indirect experiments
[mineral physics and chemistry]. Mineral physicists use the techniques of condensed matter
physics and solid-state chemistry to determine the fundamental physical and chemical properties
of minerals and rocks, and then apply these studies to Earth problems from the atomic to global
scale. These mineral physics studies impact many other geoscience disciplines, including
petrology, seismology, geodynamics, geomagnetism, geochemistry, and planetary science, as well
as materials science and climate science.
Planetary Science
Petrology
Phase Equilibria,
Magma Formation
Volatile
Degassing,
Retention
Climate
Seismology
Chemistry/Physics of
Interiors, Impact
Processes
Elastic and Anelastic
Properties
Mineral Physics
Interior Chemistry,
Partitioning,
Diffusion
Electromagnetic and
Iron Alloy Properties
Materials
Science
Superhard
and Novel
Materials
Thermal and
Rheological
Properties
Geodynamics
Geochemistry
Geomagnetism
18
Sunday, April 2, 2017, 14:30
POLYAMORPHS OF VITREOUS GEO2 UP TO LOWER MANTLE
PRESSURES
Xinguo Hong1,2
1
Center for High Pressure Science and Technology Advanced Research, Beijing 100094, P.R.
China; 2Mineral Physics Institute, Stony Brook University, Stony Brook, NY 11794
The high-pressure behavior of SiO2 and GeO2 have been extensively investigated because
of their importance in condensed-matter physics, materials science, and geology. Structure and
properties of silicate glass and melts have significant implications on the dynamics and properties
of Earth’s interior. Germanium dioxide (GeO 2) is regarded as a chemical and structural analogue
of silica (SiO2) [1] displaying similar compression behavior but at lower pressures. GeO 2 glass is
of particular interest because the local structure of Ge atoms can be studied at high pressures by
X-ray absorption fine structure (XAFS) techniques in a diamond anvil cell (DAC). Density of noncrystalline materials (glass, liquid and melt) is a key physical quantity for distinguishing emerging
polyamorphs of non-crystalline materials under extreme conditions [2,3]. We will present recent
progress of density measurement of non-crystalline materials at high pressure and the pressureinduced multiple polyamorphs of GeO 2 glass using several cutting-edge synchrotron techniques
[2-8].
[1] M. Micoulaut, L. Cormier, and G. S. Henderson, Journal of Physics: Condensed Matter 18, R753 (2006). [2] X. Hong, G. Shen,
V. B. Prakapenka, M. Newville, M. L. Rivers, and S. R. Sutton, Physical Review B (Condensed Matter and Materials Physics) 75,
104201 (2007). [3] X. Hong, M. Newville, T. S. Duffy, S. R. Sutton, and M. L. Rivers, Journal of Physics: Condensed Matter 26,
035104 (2014). [4] X. Hong, G. Shen, V. B. Prakapenka, M. L. Rivers, and S. R. Sutton, Review of Scientific Instruments 78,
103905 (2007). [5] G. Shen, H.-P. Liermann, S. Sinogeikin, W. Yang, X. Hong, C.-S. Yoo, and H. Cynn, Proceedings of the
National Academy of Sciences 104, 14576 (2007). [6] X. Hong, M. Newville, V. B. Prakapenka, M. L. Rivers, and S. R. Sutton,
Review of Scientific Instruments 80, 073908 (2009). [7] X. Hong, L. Ehm, and T. S. Duffy, Applied Physics Letters 105, 081904
(2014). [8] X. Hong, L. Ehm, Z. Zhong, S. Ghose, T. S. Duffy, and D. J. Weidner, Scientific Reports 6, 21434 (2016).
Sunday, April 2, 2017, 15:00
RESEARCH MICRO-NANO MINERAL , DISCOVER NEW MINERAL—
STUDY MINERALOGY UNDER EXTREME CONDITIONS
研究超微细矿物，发现新矿物——极端条件的矿物学研究
Jinfu Shu束今赋
Center for High Pressure science & Technology Advanced Research (Shanghai)
北京高压科学研究中心（上海）
1690 cailun Road ,Bldg. #6 , Pudong, Shanghai
Micro-nano-minerals occur in many geological settings of the Earth’s crust and mantle, as well as
in lunar rocks, meteorites and mineral inclusions in diamonds that provide an important source of
information about the deep Earth and planetary. The composition and structure of new micronano-minerals are of great importance for the understanding the Earth’s interior and other
terrestrial or Jovian planets. We have studied the micro-nano minerals, such as :
1.Magnetite lamellae exsolved from harzburgitic olivine of Dabie, China;
2. Hydroxyl-rich topaz zoning with OH and F from SU-LU area; and
19
3. Diamond inclusions:
a. Coesite in the diamond from Venezuelan of Russia;
b. Diamond inclusion from Tibet, China;
c. Diamond inclusion from the Chinese Continental Scientific Drilling Project Main Hole (CCSDMH).
We have found some new minerals:
1: Tuite ：(g--Ca3(PO4)2) from Suizhou meteorite.随州陨石高压冲击的磷酸盐矿物—涂氏石
(g-Ca3(PO4)2)
2: Xieite : (FeCr2O4): New high pressure CaTi2O4 (CT) type Chromite .随州陨石高压冲击新矿
物—谢氏石: (FeCr2O4):
New high pressure CaFe2O4 (CF) type Chromite
3：Hapkeite (Fe2Si): New natural Fe-Si Lunar mineral from Moon Oman Dhofar area. Oman
Dhofar地区月岩碎片中的铁-硅新矿物：(Fe2Si)( Hapkeite)
4：Luobusaite: a new Fe-Si mineral from Tibet, China. 西藏高压带铁-硅矿新矿物:罗布莎矿
Luobusaite：(Fe0.83Si2)
5: New HTHP MgFe2O4 (Maohokite) in Xuyan input cretor 中国东北岫岩陨石坑高温高压镁
铁氧化物新矿物: MgFe2O4
We Due to the study natural micro-nano mineral sample are very rare and small, we need to use a
much stronger X-ray source as well as a smaller X-ray spots. Synchrotron x-ray diffraction
technique which has been successfully applied to study of very high-pressure experiments and
micro- nano minerals in natural rock is powerful to identify new mineral and crystal structure of
micro-nano minerals. Synchrotron light source x-ray is very brilliant (105-7 times conventional xray), and can be focused to a couple of micron size spots by mirror. Since the system at APS
HPCAT Beam 16 and at BNL NSLS X17C beam are built for high-pressure experiments, the
angle and energy-dispersive X-ray diffraction system combined with the Ge detector provides the
state-of-the-art technique to investigate the micro-mineral experiment. In summary these results
obtained by the Synchrotron x-ray diffraction technique combining with other petrologic and
mineralogic data will provide important information of origin and evolution of these rocks
containing micro-nano mineral and develop a new micro-nano-mineralogy
Reference
参考文献:
1. R. Y. Zhang, J. F. Shu, H-k. Mao, and J. G. Liou (1999) Magnetite lamellae in olivine and
clinohumite from Dabie UHF ultramafic rocks, Central China. American Mineralogist 84, 564569.
2. R. Y. Zhang, J. G. Liou and J. F. Shu (2002) Hydroxyl-rich topaz in high-pressure and ultrahighpressure kyanite quarzites,with retrograde woodhouseite, from the Sulu terrane, eastern China.
American Mineralogist 87, 445-457.
3. N. V. Sobolev, B. A. Fursenko, S. V. Goryainov, J. F. Shu, R. J. Hemley, H-k. Mao, and Francis
R. Boyd (2000) Fossilized high pressure from the Earth’s deep interior: The coesite-in-diamond
barometer. PNAS 97, 11875-11879.
20
4.ZM.Zhang , JS.Yang , H.Rong, JZ,Hu, JF. Shu and HK. Mao (2007) Discovery of Diamond in
eclogite from the Chinese Continental Scientific Driiiing Project Main Hole (CCSD-MH) in the
Sulu UHPM belt. Acta Petrologica Sinica, 23 (12) 3201-3206.
5. X. Xie, M. E. Minitti, M. Chen, D. Wang, H-k. Mao, J. F. Shu, and Y. Fei (2000) A high pressure
hase of Ca3 (PO4)2 in the shock melt veins of the Suizhou meteorite.
6. M. Chen, J. F. Shu, X. Xie, and H-k. Mao (2003) Natural CaTi2O4-structured FeCr2O4
polymorph in Suizhou meteorite and its significance in mantle mineralogy. Geochimica et
Cosmochimica Acta 67, 3937-3942.
7. M. Anand, L. A. Nazaraov, J. F. Shu, H-k. Mao (2003) New lunar Mineral HAPKEITE: product
of Impact-Induced Vapor-Phase Deposition in the Regolith? Lunar and Planetary Science XXXIV.
8. M. Chen, J. F. Shu, H-k. Mao, X. Xie, and R. J. Hemley (2003) Natural occurrence and synthesis
of two new postspinel polymorphs of chromite. PNAS 100, 14651-14654.
9.Bai Wenji et al (2006) Luobusate_A New Mineral, Acta Geologica Sinaca,Vol 80,No.10,17871490.
10. Study diamond inclution from Luobusa chromitite ophiolite type diamond, Tibet 中国西藏罗
布莎蛇绿岩金刚石的发现及金刚石包裹体的研究 束今赋 Jinfu Shu , 杨经绥Jingshui Yang,
戎合He Rong, 毛河光 Ho-kwang Mao
7th WCG Chengdu June 14-17 2013 第七屆世界華人地質大會 成都 四川2013 6月14-17日
11.Phase Transition Mechanism and Ostensible Amorphization in Compressed Coesite
Qingyang Hu, Jinfu Shu , Adam Cadien , Yue Meng , Wenge Yang , Howard Sheng , Ho-kwang
Mao Nature Materials (2014)
12. Siderite transform to post-spinel magnetite at high temperature and high pressure高温高压导
致菱铁矿转变为后尖晶石结构磁铁矿
Jinfu Shu束今赋, Ming Chen陈鸣, Liuxiang Yang杨留响, Wenge Yang杨文革, Ho-kwang Mao
毛河光 第十八届中国高压科学学术会议 成都 四川2016 7月15-21日
13. Decomposition of ankerite to high-pressure polymorph of MgFe2O4 and nano-diamond at
Inpact-induced high temperature and high pressure 铁白云石经陨石冲击自然分解成高压多晶
型的MgFe2O4和纳米金刚石.
Ming Chen陈鸣, Jinfu Shu束今赋, Xiande Xie谢先德 Ho-kwang Mao毛河光,Dayong Tan 谭大
勇 Submitted Manuscript （2016）
14. Decomposition of ankerite to high-pressure polymorph of MgFe2O4 and Diamond at Inpactinduced high temperature and high pressure 铁白云石经陨石冲击自然分解成高压多晶型的
MgFe2O4和金刚石
Ming Chen陈鸣, Jinfu Shu束今赋, Xiande Xie谢先德 Ho-kwang Mao毛河光,Dayong Tan 谭大
勇 Submitted Manuscript （2016）
21
Sunday, April 2, 2017, 16:00
THERMAL CONDUCTIVITY OF MINERAL MATERIALS
J.S. Tse, N.J. English and T. Iitaka
Department of Physics and Engineering Physics, University Saskatchewan, Saskatoon, SK
Canada S7N 5E2
School of Chemical and Bioprocess Engineering, University College Dublin, Belfield, Dublin 4,
Ireland
Computational Astrophysics Lab, RIKEN,2-1 Hirosawa, Wako, Saitama, 351-0198 JAPAN.
Thermal conductivity plays a critical role in the performance of thermoelectric materials and heat
transport in the Earth interior. However, the computation of thermal conductivity from first
principles is a challenging and laborious process. Here, we present results on the calculations of
the lattice thermal conductivities of a variety of several selected systems using a very efficient
scheme based on the Einstein relationship for the energy moment sampled from ab initio BornOppenheimer molecular dynamics employing large scale Density Functional Theory. In
particular, our procedure correctly reproduced the reduction of thermal conductivities of doped
silicon clathrate, skutterudite and periclase from the corresponding pure materials. The large
discrepancies found in previous theoretically calculated thermal conductivities of MgO with high
pressure experiments is shown to be underestimations of the heat capacity at constant pressure
using the empirical formulae used to convert measured thermal diffusivities into thermal
conductivities.
Sunday, April 2, 2017, 16:30
CHEMISTRY OF CARBON IN CARBONATES AT THE EARTH’S
MANTLE CONDITIONS
Alexander F. Goncharov1, Sergey S. Lobanov1,2, Xiao Dong3, Naira S. Martirosyan1,2, Artem
R. Oganov4,5,6,7, Pavel N. Gavryshkin2,8, Konstantin D. Litasov2,8, Eran Greenberg9, Vitali B.
Prakapenka9
1
Geophysical Laboratory, Carnegie Institution of Washington, Washington, DC 20015, USA
Sobolev Institute of Geology and Mineralogy Siberian Branch Russian Academy of Sciences, 3
Pr. Ac. Koptyga, Novosibirsk 630090, Russia
3
Center for High Pressure Science and Technology Advanced Research, Beijing 100193, China
4
Skolkovo Institute of Science and Technology, Skolkovo Innovation Center, 5 Nobel St., Moscow
143026, Russia
5
Moscow Institute of Physics and Technology, 9 Institutskiy Lane, Dolgoprudny City, Moscow
Region 141700, Russia
6
School of Materials Science, Northwestern Polytechnical University, Xi’an 710072, China
7
Department of Geosciences, Center for Materials by Design, Institute for Advanced
Computational Science, Stony Brook University, Stony Brook, New York 11794, United States
8
Novosibirsk State University, Novosibirsk 630090, Russian Federation
9
Center for Advanced Radiations Sources, University of Chicago, Chicago, IL 60632, USA
2
Carbonates play a major role in the return of carbon into the mantle, but are very reactive and
prone to pressure-induced phase transitions. Of importance are the theoretically predicted phase
22
transitions from structures with trigonally-coordinated (sp2) to tetrahedrally-coordinated (sp3)
carbon, as these may promote carbon solubility in the mantle and lead to contrasting carbonate
chemical and physical behavior with depth. Despite the importance, experimental evidence for the
stability of sp3-carbonates at lower mantle conditions has been incomplete. Here we use laserheated diamond anvil cells combined with synchrotron x-ray diffraction (XRD), Raman
spectroscopy, and first-principles calculations to identify phase transitions in CaCO3 at high
pressure. As we show that post-aragonite CaCO3 transforms to P21/c-CaCO3 with sp 3-hybridized
carbon at 105 GPa, this support a crossover to Ca-rich carbonates in the lowermost mantle, which
may contribute to the seismic complexity of the region. We have also studied the Mg-carbonate –
Fe interactions using synchrotron XRD. This study demonstrates the interaction of carbonates with
Fe or Fe-bearing materials that produces Fe-carbide and excessive diamond, which can be
accumulated near the core-mantle boundary depending on the balance between carbon and Fe.
Sunday, April 2, 2017, 17:00
BIOLOGY AND BIOLOGICAL MATERIALS UNDER EXTREME
CONDITIONS
HIGH-PRESSURE TOLERANCE OF ARTEMIA EGGS OBSERVED BY
USING WATER AS A PRESSURE MEDIUM
Shinsuke Matsuda1, Yoshihisa Mori1, Rachael Hazael2, Filip Meersman3, Paul F. McMillan2,
Simon Galas4, Naurang L. Saini5 and Fumihisa Ono6
1
Department of Applied Science, Okayama University of Science; 2Department of Chemistry,
UCL; 3Department of Chemistry, University of Antwerp; 4 Faculte Pharmacie, Universite
Montpellier; 5Dipartmento di Fisica, Universite di Roma “La Sapienza”; 6Okayama University
of Science
We showed, using fluorinert as a pressure medium, that eggs of plankton, Artemia (Artemia salina)
have strong tolerance to high-hydrostatic pressure of several GPa-order. We extended our
experimental condition closer to the natural environment, namely, using water as the high-pressure
medium. No survival was observed after exposed to 1.0 GPa for 15 minutes. After exposure to 2.0
GPa, however, the survival rate increased to 33%, and then, decreased down to 8% after exposure
to 7.5 GPa. This rate of 8% was much lower than that of 80-88% observed formally by using
fluorinert as the pressure medium. The pressure of 1.0 GPa, where no survival was observed, is
nearly equal to the freezing point of water into the ice-VI phase. The present result could be an
evidence for the interaction between the phase transition of water and the life of a small animal,
Artemia.
23
HYDROGEN STORAGE & HYDRIDES, PRODUCTION & FUEL CELLS
Sunday, April 2, 2017, 17:30, Room 1+2
X-RAY INVESTIGATIONS OF SELECTED TRANSITION METALS
UNDER HIGH PRESSURE OF HYDROGEN
M. A. Kuzovnikov1,2, H. Meng1, M. Tkacz1
1
Institute of Physical Chemistry, Polish Academy of Sciences, Warsaw, Poland
On leave from Institute of Solid State Physics RAS, Chernogolovka, Moscow District, Russia
2
Transition metal hydrides have attracted attention of many researchers due to their novel physical
properties and important technical applications as hydrogen and energy storage materials. Here we
will present our recent achievements in the high-pressure investigations of the selected transition
metals under high pressure of hydrogen in diamond anvil cell.
Firstly, we have been synthesized ruthenium hydride at hydrogen pressure of about 14 GPa in
diamond anvil cell for the first time. Energy dispersive X-ray diffraction was used to monitor
ruthenium crystal structure as a function of hydrogen pressure up to 30 GPa. Hydride formation
was accompanied by phase transition from the original hcp structure of pristine metal to the FCC
structure. Standard Gibbs free energy of the ruthenium hydride formation reaction was calculated
assuming the pressure of decomposition as the equilibrium pressure.
Secondly the molybdenum-hydrogen system was studied in a diamond anvil cell at high hydrogen
pressure up to 30 GPa at room temperature by X-ray diffraction. At pressure around 4 GPa a phase
transformation was observed of a bcc metal to a hydride with a hcp metal lattice and H/Mo≈1.1.
Further hydrogen pressure increase resulted in a continuous increase of the hydrogen content of
the hydride. At about 15 GPa the hydrogen content reached saturation, and no further hydrogen
absorption occurred up to the maximal reached pressure. The saturation composition
H/Mo=1.35(10) was estimated from volumetric considerations.
Thirdly we successfully synthesized tantalum dihydride at pressure of about 5 GPa at room
temperature. Up to now hydrides of niobium and vanadium with the apparent stoichiometric
formula MH2 have been prepared and quite extensively studied. However, the third member of this
family tantalum was very stubborn in hydrogen uptake and a maximum of hydrogen concentration
absorbed by this metal did not exceed 0.85 in atomic ratio at high pressure. Unlike niobium and
vanadium dihydrides which are possessing fluorite structure tantalum dihydride is hexagonal.
1.M.A. Kuzovnikov, M.Tkacz, Phys.Rev. B93 (6) Art. No. 064103, 2016. 2. M.A. Kuzovnikov, H. Meng, M. Tkacz, J.
Alloys&Compnd. 694, 51-54 2017. 3, Mikhail Kuzovnikov, Haijing Meng, Marek Tkacz, Synthesis of tantalum dihydride
manuscript in preparation.
24
Monday, April 3, 2017
PLENARY SESSION
Monday, April 3, 2017, 16:30
EARTH WAS NOT CREATED IN SIX DAYS
Surendra K Saxena
Center for the Study of Matter at Extreme Conditions, Florida International University, Miami,
Florida
A very interesting aspect of the nebular theory is that the planets have formed with planetesimals
that grew in thermodynamic equilibrium in the solar cloud. Their accumulation gave rise to all
terrestrial planets with remarkable physical and chemical similarity. A detailed understanding of
the chemical process of planetary formation requires a robust thermodynamic database that covers
the range of pressures from P=10e-12 to 300 GPa (1 GPa = 10 bar) bar and temperatures to 6000
K (Earth’s core). A preliminary database of this type has now been created and reveals the
multicomponent chemistry of the Earth from core to mantle.
Monday, April 3, 2017, 17:00
ATOMIC SIZES AND OXIDATION STATES OF MINERALS AT HIGH
PRESSURE
J.S. Tse
Department of Physics and Engineering Physics University of Saskatchewan Saskatoon, Canada
The atomic sizes and oxidation states are powerful and proven concepts to guide the interpretation
of the crystal structures and reactivity under ambient pressure. However, can these simple
concepts be extended to high pressure? We examine this question from the study of the valence
electron topology of a few selected examples including metallic glasses, the oxides of silicon,
germanium and iron. Preliminary results on the analysis will be presented.
Monday, April 3, 2017, 18:00
THE ROLE OF SERENDIPITY
IN MY CAREER IN MINERAL PHYSICS: 1963-2017
Robert C. Liebermann1,2,
1
Department of Geosciences, Stony Brook University, Stony Brook, NY USA
2
Mineral Physics Institute, Stony Brook University, Stony Brook, NY USA
My career in mineral physics has taken me on a journey from the California Institute of Technology
to Columbia University to the Australian National University and finally to Stony Brook
University over the course of the past half century. This path has largely been governed by
serendipity [i.e., a series of happy accidents or pleasant surprises]. The goal of this plenary talk is
to share with young scientist is the concept that it is not always possible to predict your career path
and one should be prepared to take advantage of serendipitous events.
25
Tuesday, April 4, 2017
ROOM 1: ORBITAL CONTROL FOR NOVEL FUNCTIONS IN
MULTIBAND SYSTEMS
Tuesday, April 4, 2017, 8:30, Room 1
ACTIVATING INNER-SHELL ELECTRONS AND IDLE ORBITALS BY
HIGH PRESSURE
Maosheng Miaoa,b
a
Department of Chemistry and Biochemistry, California State University Northridge
b
Beijing Computational Science Research Center, Beijing, China
The chemistry at ambient condition has implicit boundaries rooted in the atomic shell structure:
the inner-shell electrons and the unoccupied outer-shell orbitals do not involve as major component
in chemical reactions and in chemical bonds. The chemical properties of atoms are determined by
the electrons in the outermost shell; hence, these electrons are called valence electrons. These
general rules govern our understanding of chemical structures and reactions.
Using first principles calculations, we demonstrate that under high pressure, the above doctrines
can be broken. We show that both the inner shell electrons and the outer shell empty orbitals of Cs
and other elements can involve in chemical reactions. In the presence of fluorine and under
pressure, the formation of CsFn (n > 1) compounds containing neutral or ionic molecules is
predicted. [1] Their geometry and bonding resemble that of isoelectronic XeFn molecules, showing
a cesium atom that behaves chemically like a p-block element under these conditions. Furthermore,
we find that under high pressure Hg in Hg-F compounds transfers charge from the d orbitals to the
F, thus behaving as a transition metal. Oxidizing Hg to + 4 and + 3 yielded the thermodynamically
stable compounds HgF4 and HgF3.[2] The former consists of HgF4 planar molecules. HgF3 is
metallic and ferromagnetic, with a large gap between its partially occupied and unoccupied bands
under high pressure.
Electrides are materials in which some valence electrons are separated from all atoms and occupy
interstitial regions, effectively forming anions with no centering nuclei nor core electrons.
Recently, it is found that, under high pressure, alkali metals such as Li and Na become
semiconducting or insulating. As they do so, they adopt structures containing sites that
accommodate electrons, leading to the formation of high-pressure electrides (HPE). Similar
phenomena have also been predicted for Mg, Al and several other materials. The driving force for
HPE formation may be attributed to thelack of core electrons in the interstitial sites, which causes
the energies of the corresponding quantized orbitals to increase less significantly with pressure
than normal atomic orbitals. [4] These empty sites enclosed by surrounding atoms have been
termed interstitial quasiatoms (ISQ); they may show some of the chemical features of atoms,
including the potential of forming covalent bonds. Here we argue that some calculated ISQs in the
high-pressure semiconducting Li phase (oC40, Aba2) form covalently bonded pairs. [5] We
suggest such quasimolecules may be found in other systems at high pressures as well.
1. M. S. Miao, Nature Chemistry, 5, 846 (2013). 2. J. Botana, X. Wang, C. Hou, D. Yan, H. Lin, Y. Ma and M. S. Miao, Angew.
Chemie 54, 9280- 9283 (2015). 3. M. S. Miao, X. L. Wang, J. Brgoch, Spera, M. G. Jackson, G. Kresse, and H. Q. Lin, J. Am.
Chem. Soc. 137, 14122 (2015) 4. M. S. Miao and R. Hoffmann, Accounts of Chemical Research, 47, 1311 (2014). 5. M. S. Miao,
R. Hoffmann, J. Botana, I. I. Naumov and R. J. Hemley, Angew. Chemie 56, 972 (2017).
26
Tuesday, April 4, 2017, 9:00, Room 1
ENERGETICS OF SPIN-STATE TRANSITIONS IN LACOO3:
DFT+DMFT AND DFT+U STUDY
Hyowon Park
University of Illinois at Chicago & Argonne National Laboratory
Strongly correlated materials exhibit novel properties due to the close interplay amongst their spin,
orbital, charge, and lattice degrees of freedom. Theoretical description of these materials often
requires the proper treatment of dynamical correlation effects beyond the first-principles
calculation based on density functional theory (DFT). In this talk, I will show that density
functional theory plus dynamical mean field theory (DFT+DMFT) can be a powerful method for
studying the energetics of strongly correlated materials by applying it to the energetics calculation
of the spin-state transition in LaCoO3. We have computed the DFT+DMFT energies for various
spin states including low spin (LS), high spin (HS), and 1:1 mixed LS-HS states, and found that
the mixed HS-LS state becomes energetically stable slightly above the ground-state LS state. The
mixed spin state is characterized by the combination of a paramagnetic Mott insulating HS site
and a covalently bonded LS site with a charge imbalance between two sites. DFT+U energetics
calculations overestimates the tendency to higher spin states and the mixed spin state or
intermediate spin (IS) state is wrongly predicted to be the ground state. Finally, we will show that
the effects of the double-counting energy in DFT+DMFT or DFT+U and also the charge selfconsistency can strongly affect the energetics of the spin-state transitions.
Tuesday, April 4, 2017, 9:30, Room 1
ORBITAL ORDERING IN RHENIUM BASED DOUBLE PEROVSKITES:
A FIRST-PRINCIPLES INVESTIGATION
Alex Taekyung Lee and Chris A. Marianetti
Re-based double perovskites (DPs) have garnered substantial attention due to their high Curie temperatures
(TC) and display of complex interplay of structural and metal-insulator transitions (MIT). Here we
systematically study the electronic properties and MIT of the Re-based DPs A2BReO6 (A=Sr, Ca and B=Cr,
Fe) using density functional theory + U calculations. We show that the on-site interaction U for Re is
necessary for obtaining the experimentally observed insulating state in Sr 2CrReO6, Ca2CrReO6, and
Ca2FeReO6 , via the induction of antiferro orbital ordering of the two nominal Re d electrons at each Re
site. This orbital ordering is enhanced by cooperating with local octahedral distortions and tilting. The
experimentally observed MIT in Ca2FeReO6, which is concomitant with a discontinuous, isostructural
phase transition at 140K, is elucidated by using DFT+U to demonstrate that the insulating state is destroyed
in the structure just above the phase transition. Additionally, we find that Sr2FeReO6 remains metallic,
consistent with experiment, yielding a qualitatively consistent description of the structural and electronic
properties of this entire family of materials given a common value of U for Re.
27
Tuesday, April 4, 2017, 10:00, Room 1
TOWARDS CONTROLLING THE OCTAHEDRON DISTORTION OF
TRANSITION METAL OXIDES
Changyoung Kim
1
Center for Correlated Electron Systems, Institute for Basic Science, Seoul 151-742, Korea
Department of Physics and Astronomy, Seoul National University, Seoul 151-747, Korea
2
MO6 octahedron is a building block of many transition metal oxides (TMOs). MO6 states
comprises the electronic states near the Fermi energy and thus dominantly determines the
electronic properties. These MO6 octahedra in TMOs are quite often found to be rotated. Such
octahedron rotation is found to greatly affect the electronic structure, causing novel phenomena
such as metal insulator transition. Controlling the octahedron rotation would be an important issue
in fundamental science as well as application point of views.
For such reason, there have been efforts to control the distortion and thus the physical properties
of TMOs. In this presentation, we will try to convince that octahedron rotation can be achieved
through application of an electric field by using the Sr2RuO4 surface state as an example. The RuO6
octahedra in the surface layer of Sr2RuO4 are known to be rotated. By using alkali metal dosing
method and angle resolved photoemission, we show that we can control the rotation of the surface
RuO6 octahedra. We find the RuO6 octahedra rotation angle decreases as K is dosed on the surface
of Sr2RuO4, resulting in disappearance of the folded bands. We also investigated the phenomenon
by using the low energy electron diffraction and provide a direct evidence for the reduction in the
rotation angle. The origin of the reduced octahedra rotation will be discussed in conjunction with
density functional calculation study.
Tuesday, April 4, 2017, 11:00, Room 1
MAGNETISM, SPIN-LATTICE-ORBITAL COUPLING AND EXCHANGECORRELATION ENERGY IN OXIDE HETEROSTRUCTURES:
NICKELATE, TITANATE, AND RUTHENATE
Myung Joon Han
KAIST
Many interesting physical phenomena and material characteristics in transition-metal oxides
(TMO) come out of the intriguing interplay between charge, spin, orbital, and lattice degrees of
freedom. In the thin film and/or heterointerface form of TMO, this feature can be controlled and
thus be utilized. Simultaneously, however, its detailed characteristic is more difficult to be
identified experimentally. For this reason, the first-principles-based approach has been playing an
important role in this field of research. In this talk, I will try to give an overview of status of firstprinciples methodologies especially for the magnetism in the correlated oxide heterostructures or
thin films. Nickelate, titanate, and ruthenate will be taken as representative examples to
demonstrate the powerfulness of and the challenges to the current methodologies. On the one hand,
first-principles calculation provides the useful information, understanding and prediction which
can hardly be obtained from other theoretical and experimental techniques. Nickelate-manganite
28
superlattices (LaNiO3/LaMnO3 and LaNiO3/CaMnO3) are taken as examples. In this interface, the
charge transfer can induce the ferromagnetism and it can be controlled by changing the stacking
sequence and number of layers. The exchange-correlation (XC) functional dependence seems to
give only quantitatively different answers in this case. On the other hand, for the other issues such
as orbital polarization/order coupled with spin order, the limitation of current methodology can be
critical. This point will be discussed with the case of tatinate superlattice (LaTiO 3/LaAlO3). For
ruthenates (SrRuO3 and Sr2RuO4), we found that the probably more fundamental issue could be
involved. The unusually strong dependence on the XC functional parametrization is found to give
a qualitatively different conclusion for the experimentally relevant parameter regions.
Tuesday, April 4, 2017, 11:30, Room 1
TOPOLOGICAL ORDER AND SYMMETRY-PROTECTED
TOPOLOGICAL PHASE ON FRUSTRATED LATTICES
Cheng-Chien Chen
Department of Physics, University of Alabama at Birmingham, Birmingham, AL 35294, USA
Landau theory of symmetry breaking provides a powerful understanding of phase transition
between different order parameters. However, certain states of matter containing “topological
order” are beyond the usual symmetry description. Here I will first discuss the spin-1/2 kagome
Heisenberg model with further-neighbor exchange and Dzyaloshinskii-Moriya interaction [1].
This model exhibits a rich phase diagram ranging from long-range magnetism to topological spin
liquid, which can systematically account for many experimentally observed phases in different
kagome compounds. I will next discuss a spin-1/2 fermionic Hubbard model on a decorated
honeycomb lattice [2]. Its low-energy effective Hamiltonian is the 120-degree compass model,
which is relevant to a host of systems including spin-orbit coupled materials and ultracold atoms.
The ground state is shown to be unique and magnetically disordered, transforming nontrivially
under lattice reflection. The corresponding ground state of the Hubbard model is thus a twodimensional fermionic symmetry-protected topological phase and cannot be connected
adiabatically to a free-fermion topological state.
[1] T. F. Seman et al., arXiv:1508.01523. [2] C.-C. Chen et al., Phys. Rev. Lett. 117, 096405 (2016).
Tuesday, April 4, 2017, 12:00, Room 1
DIFFERENT ELECTRONIC PHASES IN IRON-BASED
SUPERCONDUCTORS
N.L. Saini
Dipartimento di Fisica, Sapienza Università di Roma, P.le Aldo Moro 2, 00185 Roma
Competing phases in layered structures are generally characterized by fluctuations of some
electronic degrees of freedom, making the functional properties of these materials highly
susceptible to local structure and disorder. Here, the case of the 122-type iron-based chalcogenides,
showing a peculiar phase separation with coexisting filamentary metallic phase embedded in the
insulating texture with large magnetic moment and coexisting filamentary superconductivity, will
be discussed. X-ray spectroscopy and scattering results with different physical parameters will be
29
presented. Local magnetic moment associated with the texture appearing with unusual temperature
behavior and a large change across the superconducting transition. The anomalous evolution is
related with the appearance of an interface phase in the phase-separated system revealed by space
resolved x-ray scattering. The role of interface phases will be discussed with different spectroscopy
and scattering data obtained in a wide range of temperature and pressure. The results will be
compared other intercalated chalcogenides and pnictides with and without intrinsic phase
separation.
ROOM 2: HIGH-PRESSURE SYNTHESIS OF NOVEL MATERIALS
Tuesday, April 4, 2017, 8:30, Room 2
PROPERTIES OF EXOTIC METASTABLE GE: THE CASE OF ST12
Zhisheng Zhao1,2, Haidong Zhang1, Duck Young Kim 1,3, Wentao Hu2, Emma S. Bullock1 &
Timothy A. Strobel1
1
Geophysical Laboratory, Carnegie Institution of Washington, Washington, District of Columbia
20015, USA
2
State Key Laboratory of Metastable Materials Science and Technology, Yanshan University,
Qinhuangdao 066004, China
3
Center for High Pressure Science and Technology Advanced Research, 1690 Cailun Road,
Building 6, Pudong, Shanghai 201203, China
The optical and electronic properties of semiconducting materials are of great importance to a vast
range of contemporary technologies. Diamond-structured germanium (Ge-I) is a well-known
semiconductor with an indirect band gap of ~0.66 eV, although other “exotic” forms may possess
significantly improved electronic structures and optical properties. In particular, the ST12 (tP12,
P43212) structure of Ge was previously predicted to have a direct band gap near 1.4 eV, which
would be of great interest for solar applications. Despite the importance of germanium, there is
currently no consensus for the electronic structure of ST12 Ge due to experimental limitations in
sample preparation and varying theoretical predictions. Here, we report clear experimental and
theoretical evidence for the optical and electronic properties of ST12 Ge. Phase-pure samples of
ST12 Ge were synthesized in bulk form using the multi-anvil press method. The structure was
verified by powder X-ray diffraction and low-frequency Raman spectra are reported for the first
time. Optical and temperature-dependent electrical transport measurements indicate that ST12 Ge
is a semiconductor with an indirect band gap of 0.59 eV and a direct optical transition at 0.74 eV,
which is in good agreement with our first principles calculations.
30
Tuesday, April 4, 2017, 9:00, Room 2
SYNTHESIS OF XENON-IRON/NICKEL INTERMETALLIC
COMPOUNDS AT EXTREME THERMOBARIC CONDITIONS
Elissaios Stavrou1, Yansun Yao,2,3 Sergey Lobanov,4,5 Joseph M. Zaug,1 Hanyu Liu,4 Paulius
V. Grivickas,1 Eran Greenberg,6 Vitali B. Prakapenka,6 and Alexander F. Goncharov4,7,8
1
Lawrence Livermore National Laboratory, Physical and Life Sciences Directorate, Livermore,
California 94550, USA
2
Department of Physics and Engineering Physics, University of Saskatchewan, Saskatoon
Saskatchewan, S7N 5E2, Canada
3
Canadian Light Source, Saskatoon, Saskatchewan, S7N 2V3, Canada
4
Geophysical Laboratory, Carnegie Institution of Washington, Washington, D.C. 20015, USA
5
V.S. Sobolev Institute of Geology and Mineralogy, SB RAS,3 Pr. Ac. Koptyga, Novosibirsk
630090, Russia.
6
Center for Advanced Radiation Sources, University of Chicago, Chicago, IL 60637, USA
7
University of Science and Technology of China, Hefei, 230026, China
8
Key Laboratory of Materials Physics and Center for Energy Matter in Extreme Environments,
Chinese Academy of Sciences, Hefei 230031, China
Xe is known to form stable compounds with electronegative elements, while formation of stable
compounds with electropositive elements, such as Fe and Ni, has been explored only recently and
mainly theoretically. In addition to the significance of the emerging field of noble gas elements
chemistry, the possible formation of Xe-Fe/Ni compounds has been proposed as a plausible
explanation of the so-called \missing Xe paradox". Here we explore a possible formation of stable
compounds in the Xe-Fe/Ni and Ar-Fe/Ni systems at thermodynamic conditions representative of
Earth's core. Using in situ synchrotron X-ray diffraction and Raman spectroscopy in synergy with
first principles calculations we demonstrate the synthesis of stable Xe(Fe-Ni) 3 and ArNi
compounds. The results are discussed in the context of the changing chemical properties of
elements under extreme conditions where even noble gas elements can form stable compounds
with electropositive, at ambient conditions, elements.
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Tuesday, April 4, 2017, 9:30, Room 2
NEW HYDROUS MINERAL PHASES STABLE AT EARTH LOWER
MANTLE CONDITIONS AND INSIDE SUPER-EARTHS
A. Hermann1,*, M. Mookherjee2, X. Zhong3,4,5, Y. Wang3, Y. Ma3,4
1
School of Physics and Astronomy, James Clerk Maxwell Building, The University of Edinburgh,
Edinburgh, EH9 3FD, United Kingdom
2
Earth, Ocean and Atmospheric Sciences, Florida State University, Tallahassee, FL, 32310, USA
3
Key Laboratory of Functional Materials Physics and Chemistry of the Ministry of Education,
Jilin Normal University, Siping 136000, China
4
State Key Laboratory of Superhard Materials, Jilin University, 130012, China.
5
Beijing Computational Science Research Center, Beijing 10084, China.
Hydrous minerals help transporting water deep into the mantles of Earth and other rocky planets.
They form part of a cycle that regulates the sustained presence of surface water on Earth, and
enable rapid mantle convection and plate tectonics, which is necessary for the creation of life on
the surface (1). To understand Earth’s deep water cycle and establish realistic models of rocky
planet interiors, it is crucial to study the properties of hydrous minerals under the conditions present
inside the mantle, which can be very different from recovered samples on the surface.
We investigate here, using structure search algorithms and ab initio simulations (2, 3), hydrous
minerals of the group-II and –III cations: Mg(OH)2 (brucite) and AlOOH (aluminum oxide
hydroxide). For Mg(OH)2, we predict a new high-pressure phase stable at pressure and temperature
conditions found in cold subducting slabs in Earth’s mantle transition zone and lower mantle (4).
This implies that brucite can play a much more important role in water transport and storage in
Earth’s interior than hitherto thought. The predicted phase is three-dimensional and isostructural
to TiO2-anatase. For AlOOH, we find that the previously predicted pyrite-type structure is
succeeded by a monoclinic phase beyond 300 GPa that is the first to feature seven-fold coordinated
Al atoms, and is stable along super-Earth geotherms (5). This new phase is also universal amidst
group-III, and predicted to be a stable high-pressure phase of both GaOOH and InOOH.
1. Hirschmann MM (2006) Water, Melting, and the Deep Earth H2O Cycle. Annu Rev Earth Planet Sci 34:629–653. 2. Lonie DC,
Zurek E (2011) XtalOpt: An Open-source Evolutionary Algorithm for Crystal Structure Prediction. Comput Phys Commun
182:372–387. 3. Wang Y, Lv J, Zhu L, Ma Y (2012) CALYPSO: A Method for Crystal Structure Prediction. Comput Phys Commun
183:2063–2070. 4. Hermann A, Mookherjee M (2016) High-pressure phase of brucite stable at Earth’s mantle transition zone and
lower mantle conditions. Proc Natl Acad Sci 113:13971–13976. 5. Zhong X, Hermann A, Wang Y, Ma Y (2016) Monoclinic highpressure polymorph of AlOOH predicted from first principles. Phys Rev B 94:224110.
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Tuesday, April 4, 2017, 10:00, Room 2
UNEXPECTED STRUCTURAL AND ELECTRONIC BEHAVIOR IN THE
GROUP 14 NITRIDES
Ashkan Salamat, John Kearney, Christian Childs, Eunja Kim, Chris Pickard, Dean Smith
University of Nevada, Las Vegas
The Group 14 nitrides reveal rich structural polymorphism with useful high-hardness and wide
bandgap electronic properties. The approach of using pre-structured crystalline and
nano/amorphous starting materials can now be used for rational synthesis of novel materials at
extreme conditions and their subsequent recovery. We present a combination of experimental Xray techniques in the laser heated diamond anvil cell and ab initio random structure searching
(AIRSS) to investigate structural polymorphism in carbon nitrides (C 3N4) and tin nitride (Sn3N4)
along with optical measurements and DFT calculations to probe the electronic transitions in these
systems.
Tuesday, April 4, 2017, 11:00, Room 2
STRUCTURE PREDICTION FROM PERFECT CRYSTALS TO DEFECTS
Qiang Zhu
Department of Physics and Astronomy, High Pressure Science and Engineering Center,
University of Nevada Las Vegas, NV, 89154
Nowadays, the urgent demand for new technologies has greatly exceeds the capabilities of
materials research. Understanding the atomic structure of a material is the first step in materials
design. We have developed a method to enable the accurate prediction of structures form only a
few information for a given material, based on evolutionary global optimization method and
Density Functional Theory (DFT) calculations. In this talk, I will discuss some recent progresses
in discovering materials with novel stoichiometry under high pressure and studying the
polymorphism of organic crystals. Furthermore, the initial attempts to predict materials defects
will be briefly discussed.
Tuesday, April 4, 2017, 11:30, Room 2
SUPERCONDUCTIVITY FROM COMPRESSED NARROW BANDGAP
SEMICONDUCTORS
Xiao-Jia Chen
Center for High-Pressure Science & Technology Advanced Research, Shanghai 201203, China
Searching for the superconductivity is being driven by the exploration of a novel matter and the
potential technology applications. Here we would like to talk about our recent discoveries of
superconductivity based on various narrow bandgap semiconductors at high pressures. These
narrow bandgap materials include many binary compounds - candidates of topological insulators,
layered non-centrosymmetric bismuth tellurohalides, topological crystalline insulators, transition
33
metal dichalcogenides, and some thermoelectric efficient materials. These findings not only enrich
the superconducting family from narrow band-band semiconductors but also pave the path on the
search of topological superconductivity in these semiconducting materials.
This work is in collaborations with Q. W. Huang, L. Kang, X. D. Liu, F. Chen, J. J. Ying, J. B.
Zhang, F. Ke, X. D. Liu, Z. H. Chi, X. M. Zhao, W. S. Liu, Z. F. Ren, X. Y. Qin, X. H. Chen, A.
F. Goncharov, V. V. Struzhkin, and H. K. Mao.
ROOM 2: HYDROGEN STORAGE & HYDRIDES, PRODUCTION &
FUEL CELL
Tuesday, April 4, 2017, 12:00, Room 2
X-RAY AND RAMAN INVESTIGATIONS OF DYSPROSIUM
TRIHYDRIDE UNDER HIGH PRESSURE
H. Meng1, T. Palasyuk1, S. Saxena2, V. Drozd2, M. Tkacz1
1
Institute of Physical Chemistry PAS, Kasprzaka 44/ 52, 01-224 Warsaw, Poland
2
CeSMEC, FIU, Miami, Florida, USA
Synchrotron X-ray and raman scattering investigations have been performed on dysprosium
trihydride at high pressure up to 40 GPa. Structural phase transformation from original hexagonal
to cubic phase has been observed confirming predictions from other studies and theoretical
calculations. We estimated from the EDXRD patterns taken during pressure increase that at the
pressure of about 7 GPa transformation starts and reflections from the initial hexagonal phase
gradually disappear while the peaks corresponding to cubic phase are growing in intensity.
Transition is completed at pressure above 17 GPa. Dysprosium trihydride is the last one that has
not been studied so far among the heavier lanthanide trihydrides family. These studies completed
the overal picture of hexagonal to cubic phase transition for the whole ReH 3 compounds. High
pressure Raman scattering performed on dysprosium hydride and deuteride confirmed structural
results and revealed significant isotope effect in specific Raman modes most probably due to
anharmonicity in this system. Equation of state and Gruneisen mode parameters have been
calculated.
34
Friday, April 7, 2017
ROOM 1: LAYERED SUPERCONDUCTORS AND RELATED
FUNCTIONAL MATERIALS
Friday, April 7, 2017, 8:00, Room 1
LOCAL AND ITINERANT MAGNETISM IN FE-BASED
SUPERCONDUCTORS
Vadim Ksenofontov1, S. Shylin1, S. A. Medvedev2, P. Naumov2, G. Wortmann3, C. Felser2
1
Inst. für Anorg. und Analyt. Chemie, Johannes Gutenberg-Universität, Mainz, Germany
2
Max-Planck-Institut für Chemische Physik fester Stoffe, Dresden, Germany
3Department Physik, Universität Paderborn, Paderborn, Germany
Many experimental facts provide evidence that antiferromagnetic spin fluctuations can mediate
superconductivity acting as “glue” for Cooper pairs in Fe-based superconductors. Our Mössbauer
studies of FeSe intercalated with Li/NH 3 spacer layers with a superconducting transition
temperature of TC = 43 K support this idea [1]. They demonstrate that simultaneously with
superconducting transition in 57Fe Mössbauer spectra appears a magnetic subspectrum of dynamic
nature and its intensity scales with a transition curve when passing to the superconducting state.
Pressure measurements using the 57Fe-Synchrotron Mössbauer Source (SMS) also revealed that
both the amount of magnetic fraction and the frequency of the hyperfine magnetic field fluctuations
do follow the variation of TC with pressure confirming the idea that the superconducting pairing in
FeSe-based superconductors is mediated by the antiferromagnetic spin fluctuations. From other
hand, existence of static non-compensated magnetic moments is incompatible with
superconductivity. In the series of 57Fe-SMS measurements we performed pressure studies of Cudoped FeSe superconductors. Doping of small amounts of Cu into the FeSe matrix suppresses
superconductivity and introduces local static moments at the Fe sites. Application of pressure leads
to restoration of superconductivity in Cu-doped FeSe. High-pressure studies of nonsupercondctive Fe0.97Cu0.04Se using the SMS revealed that this occurs because of the suppression
of the static spin-glass state. We conclude that only nano-scale phase separation of insulating
antiferromagnetic and metallic non-magnetic FeSe-similar domains provides conditions for
coexistence of static magnetism and superconductivity [2,3].
[1] S. I. Shylin et al., Europhys. Lett. 109, 67004 (2015). [2] V. Ksenofontov et al., Phys. Rev. B 84, 180508(R) (2011). [3] V.
Ksenofontov et al., Phys. Rev. B 85, 214519 (2012).
35
Friday, April 7, 2017, 8:30, Room 1
CORRELATION OF NOVEL MICRON-SCALE RIBBON-LIKE PHASE
AND TC IN BI2SR2CACU2O8+ SUPERCONDUCTOR
Yang Ding
HPSTAR, Haidian, Beijing, China
Cuprate high-temperature superconductors (HTSC) are among the most extensively studied
complex quantum systems. However, the underlying superconducting mechanism of these
materials and the key parameters controlling their critical transition temperature (TC) remain
elusive. The challenges in studying these topics can stem from a lack of comprehensive
information on structural inhomogeneity.1 So far, a direct experimental evidence linking the role
of lattice inhomogeneity and superconductivity is still missing, which is largely due to
experimental limitations.2 Here we report the discovery with hard x-ray nano-imaging3,4 of a novel
micron-scale ribbon-like phase intercalating with the modulated structure of single-crystal
Bi2Sr2CaCu2O8+ (Bi-2212). The morphology of the ribbon-like phase evolves coincidentally
with the dome-shaped behavior of TC under external pressure. We also find that nanoscale shortrange ordering induced by long-time exposure of the sample to x-ray radiation directly affects TC,
while the drop in TC at high pressure still ties to the morphology of the ribbon-like phase. These
results provide unambiguous evidences of close correlation between TC and optimal
inhomogeneity at different length scales in cuprate HTSC.
Friday, April 7, 2017, 9:00, Room 1
FIRST PRINCIPLES STUDY AND MODEL ANALYSIS ON
THERMOELECTRICS AND SUPERCONDUCTIVITY IN LAYERED
BI(S,SE)2-BASED COMPOUNDS
Hidetomo Usui
Department of Physics, Osaka University, 1-1 Machikaneyama-cho, Toyonaka, Osaka, 5600043, Japan
BiS2-based superconductors, another family of layered superconductors, were discovered in 2012
[1]. LaOBiS2 (Tc = 5K), one of the typical materials among them, consists of the LaO blocking
layer and the BiS2 conducting layer. This blocking layer is the same as that of the iron-based
superconductor LaFeAsO, and can be replaced by other layers [2]. Sulfur atoms can be partially
substituted with Selenium atoms as LaOBi(S,Se)2 [3].
In Bi(S,Se)2-based superconductors, experimental results have suggested a fully gaped state,
which suggests s-wave pairing [4]. Assuming phonon-mediated superconductivity, some
theoretical studies have reproduced the experimental Tc[5], but a Raman scattering experiment [6]
has estimated the electron-phonon coupling to be small, which is not compatible with the
experimental Tc and hence suggests an unconventional mechanism for Cooper pairing.
36
Another interesting aspect of these materials, especially those with Selenium substitution, is the
observation of high thermoelectric efficiency[7]. The estimated value of the dimensionless figure
of merit ZT reaches 0.3 at 600K due to the large power factor and the small thermal conductivity
[7].
In order to discuss the origin of both the superconductivity and thermoelectric properties, we focus
on the specific features of the electronic structure near the Fermi level, which mainly originates
from a mixture of Bi and (S,Se) p orbitals. In this presentation, I will talk about the calculation
results of the electronic structure and the thermoelectric properties, and also about a possible
mechanism of the Cooper pairing. This work has been done in collaboration with Katsuhiro Suzuki
and Kazuhiko Kuroki.
[1] Y. Mizuguchi et al., Phys. Rev. B 86, 220510(R) (2012).
[2] S. Demura et al., J. Phys. Soc. Jpn. 82, 033708 (2013).
[3] A. Krzton-Maziopa et al., J. Phys.: Condens. Matter 26, 215702 (2014).
[4] G. Lamura et al., Phys. Rev. B 88, 180509 (2013).
[5] T. Yildirim, Phys. Rev. B 87, 020506(R) (2013).
[6] Y. Tian et al., Supercond. Sci. Technol. 29, 015007 (2016).
[7] A. Nishida et al., Appl. Phys. Express 8, 111801 (2015).
Friday, April 7, 2017, 9:30, Room 1
MIXED VALENCE, LOCAL STRUCTURE AND SUPERCONDUCTIVITY
IN BIS2-BASED LAYERED SUPERCONDUCTORS
E. Paris1, T. Wakita2, Y.Mizuguchi3, T. Mizokawa4, T. Yokoya2, N. L. Saini1
1
Dipartimento di Fisica, Sapienza Università di Roma, P. le Aldo Moro 2, 00185 Roma
Research Institute for Interdisciplinary Science, Okayama University, Okayama 700-8530,
Japan
3
Department of Electrical and Electronic Engineering, Tokyo Metropolitan University, 1-1
Minami-osawa, Hachioji, Tokyo, 192-0397, Japan
4
Department of Applied Physics, Waseda University, Tokyo 169-8555, Japan
2
We have studied the local disorder and valence electronic structure of BiS 2-based superconductors.
In particular, Eu0.5La0.5FBiS2-xSex system has been studied by a combined analysis of X-ray
absorption (XAS) and X-ray photoelectron spectroscopy (XPS). Eu L3-edge XAS reveals mixed
valence with coexisting Eu2+ and Eu3+. The average Eu valence decreases with Se substitution,
found to be ~2.3 for x = 0.0 and ~2.1 for x = 0.4. Consistently, Eu 3d XPS shows a clear decrease
in the average valence. Bi 4f XPS indicates the effective charge in the BiCh 2 (Ch = S, Se) layer
remaining unaffected (or slightly enhanced) by Se substitution. It has been discussed that the
enhanced metallic character and superconductivity by Se substitution in Eu 0.5La0.5 FBiS2-xSex is
likely to be due to increase in-plane orbital overlap driven by reduced in-plane disorder affecting
the carrier mobility. The results are discussed in detail with the local structural distortions
determined in different families of BiCh2-based materials.
37
ROOM 1: SPIN-ORBIT COUPLED MATERIALS
Friday, April 7, 2017, 10:00, Room 1
PREPARATION OF TOPOLOGICAL MATERIALS AND THEIR
ELECTRONIC PROPERTIES: FROM GRAPHENE TO TOPOLOGICAL
INSULATORS
Katsumi Tanigaki
AIMR, Tohoku University, 2-1-1, Katahira, Aoba, Sendai 980-8577, Japan
The recent discovery of topological insulators (TIs) provides a new research platform in
contemporary materials science. Topological insulators (TIs) are a new quantum state of matters
showing gapless helical massless Dirac fermions on a two-dimensional (2D) surface or onedimensional (1D) edge of insulating three-dimensional (3D) or 2D-layered materials. Recent
theoretical studies suggested that additional nontrivial conduction channels of topological surface
Dirac states (TSDS) in TIs may provide a unique route to construct a new electronic device as well
as to improve the thermoelectric conversion efficiency. Numerous theoretical works are debating
this intriguing scientific issue on the nontrivial metallic TSDSs (m-TSDS).
The difficult observation of TE properties for pure TSDS is caused by innegligible contribution
from the bulk. In order to observe the pure TSDS, a high insulating bulk state with NDP residing
well defined inside the bulk band gap is required. Furthermore, considering the situation of bulk
in 3D-TIs, the targeted materials should be in the high quality thin film limit of less than 10
quintuple layers (QL) to increase the surface-to-volume ratio. Many discussions between theory
and experimental data have been given with large unambiguity so far and debate still continues.
The intrinsic electric transport parameters under well-separated conditions between the bulk and
the topological surface are essentially important and warranted for having real theoretical
interpretations.
Here, we report the intrinsic TE properties of 3D-TIs by targeting on high quality tetradymite Bi22
xSbxTe3-ySey (BSTS) single crystal thin films with 1cm large in size, epitaxially grown on a mica
substrate by a catalyst-free vapor-phase transport method. In order to study the intrinsic TE
parameters in terms of electrical and thermal transports, we grow 3D-TI BSTS thin films with
thickness ranging from 4 to 40 QLs from the ultrathin film limit to nearly the bulk. We successfully
observe purely isolated m-TSDS at 8QL by decreasing the contribution of the bulk carriers in the
ultrathin film limit. We also find the intriguing g-TSDS in the limit of 4QL. We demonstrate that
these high quality 3D-TI thin films can be applied to the researches for a spin locked p,n-junction
device based on the Klein tunneling mechanism as well as thermoelectric energy conversion
materials. The talk will cover from graphene to 3D-TIs.
38
Friday, April 7, 2017, 11:00, Room 1
EXPERIMENTAL REALIZATION OF TYPE-II WEYL STATE IN NONCENTROSYMMETRIC TAIRTE4
Sergey Borisenko
IFW-Dresden, Germany
Recent breakthrough in search for the analogs of fundamental particles in condensed matter
systems lead to experimental realizations of 3D Dirac and Weyl semimetals. Weyl state can
be hosted either by non-centrosymmetric or magnetic materials and can be of the first or the second
type [7–10]. Several non-centrosymmetric materials have been proposed to be type-II Weyl
semimetals, but in all of them the Fermi arcs between projections of multiple Weyl points either
have not been observed directly or they were hardly distinguishable from the trivial surface states
which significantly hinders the practical application of these materials. In this talk we present
experimental evidence for type-II non-centrosymmetric Weyl state in TaIrTe4 where it has been
predicted theoretically. We find direct correspondence between ARPES spectra and calculated
electronic structure both in the bulk and the surface and clearly observe the exotic surface states
which support the quasi-1D Fermi arcs connecting only four Weyl points. Remarkably, these
electronic states are spin-polarized in the direction along the arcs, thus highlighting TaIrTe 4 as a
novel material with promising application potential.
Friday, April 7, 2017, 11:30, Room 1
ELECTRONIC EVIDENCE OF TEMPERATURE-INDUCED LIFSHITZ
TRANSITION AND TOPOLOGICAL NATURE IN ZRTE5
Yan Zhang1, Chenlu Wang1, Li Yu1, Guodong Liu1, Aiji Liang1, Jianwei Huang1, Simin Nie1,
Xuan Sun1, Yuxiao Zhang1, Bing Shen1, Jing Liu1, Hongming Weng1,2, Lingxiao Zhao1,
Genfu Chen1,2, Xiaowen Jia3, Cheng Hu1, Ying Ding1, Wenjuan Zhao1, Qiang Gao1, Cong Li1,
Shaolong He1, Lin Zhao1, Fengfeng Zhang4, Shenjin Zhang4, Feng Yang4, Zhimin Wang4,
Qinjun Peng4, Xi Dai1,2, Zhong Fang1,2, Zuyan Xu4, Chuangtian Chen4 and X. J. Zhou1,2
1
Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese
Academy of Sciences, Beijing 100190, China.
2
Collaborative Innovation Center of Quantum Matter, Beijing 100871, China.
3
Military Transportation University, Tianjin 300161, China.
4
Technical Institute of Physics and Chemistry, Chinese Academy of Sciences, Beijing 100190,
China.
The topological materials have attracted much attention recently for their unique electronic
structure, spin texture and peculiar physical properties. ZrTe5 has host a long-standing puzzle on
its anomalous transport properties manifested by its unusual resistivity peak; the underlying origin
remains elusive. The topological nature of ZrTe5 is under debate as some experiments point to its
being a three-dimensional Dirac semimetal or a quasi-two-dimensional Dirac semimetal. Here we
re-port high-resolution laser-based angle-resolved photoemission measurements on the electronic
structure and its detailed temperature evolution of ZrTe5. The electronic property of ZrTe5 is
dominated by two branches of nearly-linear-dispersion bands at the Brillouin zone center. These
39
two bands are separated by an energy gap that decreases with decreasing temperature but persists
down to the lowest temperature we measured (∼2 K). The overall electronic structure exhibits a
dramatic temperature dependence; it evolves from a p-type semimetal with a hole-like Fermi
pocket at high temperature, to a semiconductor around ∼135 K where its resistivity exhibits a
peak, to an n-type semimetal with an electron-like Fermi pocket at low temperature. These results
provide direct electronic evidence on the temperature-induced Lifshitz transition in ZrTe5, and a
natural understanding on the underlying origin of the resistivity anomaly at ∼135 K and its
associated reversal of the charge carrier type. In addition, we observe one-dimensional-like
electronic features from the edges of the cracked ZrTe5 samples that are absent from a smooth
surface. Our observations indicate that ZrTe5 is a weak topological insulator and it exhibits a
tendency to become a strong topological insulator when the layer distance is reduced.
Friday, April 7, 2017, 12:00, Room 1
TYPE-II SYMMETRY-PROTECTED TOPOLOGICAL DIRAC
SEMIMETALS
Tay-Rong Chang1, Su-Yang Xu2, Daniel S. Sanchez2, Wei-Feng Tsai3,4, Shin-Ming Huang5,
Guoqing Chang3,4,4 Chuang-Han Hsu3,4, Guang Bian2, Ilya Belopolski2, Zhi-Ming Yu6,7,
Shengyuan A. Yang7, Titus Neupert8, Horng-Tay Jeng1,9, Hsin Lin3,4, and M. Zahid Hasan2
1
Department of Physics, National Tsing Hua University, Hsinchu 30013, Taiwan
Laboratory for Topological Quantum Matter and Spectroscopy (B7), Department of Physics,
Princeton University, Princeton, New Jersey 08544, USA
3
Centre for Advanced 2D Materials and Graphene Research Centre, National University of
Singapore, 6 Science Drive 2, Singapore 117546
4
Department of Physics, National University of Singapore, 2 Science Drive 3, Singapore 117542
5
Department of Physics, National Sun Yat-Sen University, Kaohsiung 804, Taiwan
6
School of Physics, Beijing Institute of Technology, Beijing 100081, China
7
Research Laboratory for Quantum Materials, Singapore University of Technology and Design,
Singapore 487372, Singapore
8
Department of Physics, University of Zurich, 190, CH-8052, Switzerland, Winterthurerstrass
9 Institute of Physics, Academia Sinica, Taipei 11529, Taiwan
2
The discoveries of Dirac and Weyl semimetal states in spin-orbit compounds led to the realizations
of elementary particle analogs in table-top experiments. Recently, a new type of emergent Weyl
fermion attracted interest because it strongly violates Lorentz symmetry whose analog does not
exist in the Standard Model. While this state has been dubbed the type-II Weyl semimetal and
predicted in a number of materials, its Dirac counterpart has remained elusive. In this paper, we
propose the concept of the three-dimensional type-II Dirac fermion and theoretically identify this
new symmetry-protected topological state in the large family of transition-metal icosagenides,
MA3 (M=V, Nb, Ta; A=Al, Ga, In). We show that the VAl3 family features a pair of strongly
Lorentz violating type-II Dirac nodes and that each Dirac node consists of four type-II Weyl nodes
with chiral charge ±1 via symmetry breaking. Furthermore, we predict the Landau level spectrum
arising from the type-II Dirac fermions in VAl3 that is distinct from that of known Dirac/Weyl
semimetals. We also show a topological phase transition from a type-II Dirac semimetal to a
quadratic Weyl semimetal or a topological crystalline insulator via crystalline distortions.
40
Friday, April 7, 2017, 14:00, Room 1
MAGNETIC ORDER AND SPIN-ORBIT INTERACTIONS IN 2D
MATERIALS
Richard G. Hennig, Michael Ashton, Benjamin Revard, Joshua Paul, and Dorde Gluhovic
Department of Materials Science and Engineering, University of Florida, Gainesville, FL 32611
The rapid rise of novel single-layer materials, presents the exciting opportunity for materials
science to explore an entirely new class of materials. This comes at the time when mature
computational methods provide the predictive capability to enable the computational discovery,
characterization, and design of single-layer materials and provide the needed input and guidance
to experimental studies. I will present our data-mining,1 chemical substitution,2 and evolutionary
algorithm3 approaches to identify novel 2D materials with low formation energies and show how
unexpected structures emerge when a material is reduced to sub-nanometers in thickness. To
identify 2D materials that can be synthesize by exfoliation of bulk materials, we searched the
Materials Project crystal structure database for materials possessing layered motifs in their crystal
structures using a topology-scaling algorithm. The algorithm identifies and measures the sizes of
bonded atomic clusters in a structure’s unit cell, and determines their scaling with cell size. The
search yielded 680 monolayers with exfoliation energies below those of already-existent 2D
materials. These materials provide guidance for future experimental synthesis efforts.
Among the 2D materials, we find several compounds that exhibit magnetic ordering. For 2D
materials, the nature of the magnetic ordering is strongly affected by spin-orbit interactions and
the resulting magnetocrystalline anisotropy. 4,5 We identified several 2D transition-metal
chalcogenide compounds which exhibit ferromagnetic order at temperatures accessible to
experiments. Spin-orbit calculations of the magnetic anisotropy show that many of the magnetic
2D materials exhibit an easy-plane for the magnetic moment and hence a Berezinsky-KosterlitzThouless transition to a ferromagnetic quasi-long range ordered low-temperature phase. A few 2D
materials, such as Fe3GeTe2, display an easy magnetization axis and hence a true ferromagnetic
ground state.6 Furthermore, we identify a family of three magnetic 2D materials with half-metallic
band structures. Their purely spin-polarized currents and dispersive interlayer interactions should
make these materials useful for 2D spin valves and other spintronic applications. These new 2D
materials provide the opportunity to investigate the interplay of magnetic order and reduced
dimensionality and may provide materials suitable for optoelectronic and spintronic applications.
The structures and other calculated data for all 2D materials are provided in the MaterialsWeb
database at https://materialsweb.org.
1
Topology-Scaling Identification of Layered Solids and Stable Exfoliated 2D Materials. M. Ashton, J. Paul, S. B. Sinnott, and R.
G. Hennig, arXiv:1610.07673 [cond-mat.mtrl-sci] (2016). 2 Computational Discovery and Characterization of Polymorphic TwoDimensional IV-V Materials. M. Ashton, S. B. Sinnott, and R. G. Hennig, Appl. Phys. Lett. 109, 192103 (2016). 3 Grand Canonical
Evolutionary Algorithm for the Prediction of Two-Dimensional Materials. B. C. Revard, W. W. Tipton, A. Yesypenko, and R. G.
Hennig, Phys. Rev. B 93, 054117 (2016). 4 Stability and magnetism of strongly correlated single-layer VS2. H. L. Zhuang and R.
G. Hennig, Phys. Rev. B 93, 054429 (2016). 5 Rashba effect in single-layer antimony telluroiodide SbTeI. H. L. Zhuang, V. R.
Cooper, H. Xu, P. Ganesh, R. G. Hennig, and P. R. C. Kent, Phys. Rev. B 92, 115302 (2015). 6 Strong Anisotropy and
Magnetostriction in 2D Stoner Ferromagnet Fe3GeTe2. H. L. Zhuang, P. R. C. Kent, and R. G. Hennig, Phys. Rev. B 93, 134407
(2016).
41
Friday, April 7, 2017, 14:30, Room 1
ENGINEERING AND PROBING TOPOLOGICAL PROPERTIES OF
DIRAC SEMIMETAL FILMS BY ASYMMETRIC CHARGE TRANSFER
Kyungwha Park
Virginia Tech, MC 0435, 850 West Campus Drive, Blacksburg, USA
Dirac semimetals (DSMs) have topologically robust three-dimensional Dirac (doubly degenerate
Weyl) nodes and Fermi-arc states connecting the node projections at a surface. Recently, Na3Bi
and Cd3As2 have been experimentally confirmed to be DSMs, where Dirac nodes are stabilized by
crystal symmetry. In heterostructures that involve DSMs, charge transfer may occur at the
interfaces, which can be used to probe and control their bulk and surface topological properties
through surface-bulk connectivity. We demonstrate [1] that despite a band gap in DSM films,
asymmetric charge transfer at the surface enables one to accurately identify locations of the Diracnode projections from gapless band crossings and to examine and engineer properties of the
topological Fermi-arc surface states connecting the projections, by simulating adatom-adsorbed
DSM films using a first-principles method in conjuction with an effective model. The positions of
the Dirac-node projections are insensitive to charge transfer amount or slab thickness except for
extremely thin films. By varying the amount of charge transfer, unique spin textures near the
projections and a separation between the Fermi-arc states change, which can be observed by gating
without adatoms.
[1] John W. Villanova, Edwin Barnes, and Kyungwha Park, arxiv: 1609.01268.
Friday, April 7, 2017, 15:00, Room 1
TOPOLOGICAL SUPERCONDUCTIVITY IN SB(111) THIN FILMS
CLOSE TO VAN HOVE SINGULARITIES
Jin-Qin Huang3, Chuang-Han Hsu1,2, Hsin Lin1,2, Dao-Xin Yao3, and Wei-Feng Tsai3
1
Centre for Advanced 2D Materials and Graphene Research Centre, National University of
Singapore, Singapore
2
Department of Physics, National University of Singapore, Singapore
3
School of Physics, Sun Yat-sen University, Guangzhou, China
We theoretically investigate the development of unconventional superconductivity in the Sb(111)
thin film when its Fermi level is tuned to near type-II Van Hove singularities (VHS), which locate
at non-time-reversal invariant momenta. Via patch renormalization group analysis, we show that
the leading instability is a topological p+ip-wave superconducting order. The origin of such
pairing relies on the hexagonal structure of the VHS and strong spin-orbit coupling, resulting in
the anisotropy of the electron-electron scattering to provide an attractive channel. Our study hence
suggests that superconducting Sb thin films originated from VHS physics may host Majorana zero
modes in the magnetic vortices and provides another application perspective to such material. [1]
Some other related materials within the same scenario will also be briefly discussed.
1. J.-Q. Huang, C.-H. Hsu, H. Lin, D.-X. Yao, and W.-F. Tsai, Phys. Rev. B 93, 155108 (2016).
42
Friday, April 7, 2017, 16:00, Room 1
SPECTROSCOPY OF IRTE2 BASED DICHALCOGENIDES
E. Paris1, B. Joseph2, M. Nohara3, T. Mizokawa4, N. L. Saini1
1
Dipartimento di Fisica, Sapienza Università di Roma, P. le Aldo Moro 2, 00185 Roma
Elettra, Sincrotrone Trieste, Strada Statale 14, Km 163.5, Basovizza, 34149 Trieste, Italy
3
Research Institute for Interdisciplinary Science, Okayama University, Okayama 700-8530,
Japan
4
Department of Applied Physics, Waseda University, Tokyo 169-8555, Japan
2
We have studied nanoscale structure of Ir1-xPtxTe2 to understand structural phase transition and
appearance of superconductivity in this system. X-ray absorption measurements reveal Ir-Ir
dimerization and appearance of longer Ir-Te bondlengths below the structural phase transition
temperature in IrTe2. The local structure also reveals substantial changes as a function of pressure
across the structural phase transition showing distinct atomic correlations. The results suggest that
the phase transition in in IrTe2 should be an order-disorder like transition of Ir-Ir dimers assisted
by Ir-Te bond correlations. X-ray absorption also reveals clear changes in the unoccupied 5delectronic states and the local geometry with Pt substitution. There is an anomalous spectral weight
transfer across the structural phase transition from trigonal to monoclinic, characterizing the
reduced atomic structure symmetry. In addition, a gradual increase of the spectral weight transfer
is observed in IrTe2, indicating that the low temperature phase is likely to have lower symmetry
than the monoclinic. The results suggest that the interplay between inter-layer and intra-layer
atomic correlations should have a significant role in the properties of Ir 1-xPtxTe2 system. A possible
role of spin-orbit coupling in the phase transition has also been discussed using Ir L2/L3 x-ray
absorption measurements.
ROOM 1: STRUCTURE AND ELECTRONIC STRUCTURES OF ULTRA
LIGHT MATERIALS
Friday, April 7, 2017, 16:30, Room 1
STABLE HIGH-PRESSURE PHASES IN THE H-S SYSTEM
DETERMINED BY CHEMICALLY REACTING HYDROGEN AND
SULFUR
Alexander F. Goncharov1,2, Sergey S. Lobanov2,3, Vitali B. Prakapenka4, Eran Greenberg4
1
Key Laboratory of Materials Physics, Institute of Solid State Physics CAS, Hefei 230031, China
2
Geophysical Laboratory, Carnegie Institution of Washington, Washington, DC 20015, USA
3
Sobolev Institute of Geology and Mineralogy, Siberian Branch Russian Academy of Sciences, 3
Pr. Ac. Koptyga, Novosibirsk 630090, Russia
4
Center for Advanced Radiations Sources, University of Chicago, Chicago, IL 60632, USA
Synchrotron X-ray diffraction and Raman spectroscopy have been used to study chemical
reactions of molecular hydrogen with sulfur at high pressures. We find theoretically predicted
Cccm and Im-3m H3S to be the reaction products at 50 and 140 GPa, respectively. Im-3m H3S is a
stable crystalline phase above 140 GPa and it transforms to R3m H3S on pressure release below
43
140 GPa. The latter phase is (meta)stable down to at least 70 GPa where it transforms to Cccm
H3S upon annealing (T<1300 K) to overcome the kinetic hindrance. Cccm H3S has an extended
structure with symmetric hydrogen bonds at 50 GPa and upon decompression it experiences a
transformation to a molecular mixed H2S-H2 structure below 40 GPa without any apparent change
in the crystal symmetry.
Friday, April 7, 2017, 17:00, Room 1
STABILIZATION OF IONIC AMMONIA-WATER PHASES INSIDE ICY
PLANETS
Victor Naden Robinson1, Yanchao Wang2, Yanming Ma2, Andreas Hermann1,*
1
Centre for Science at Extreme Conditions and SUPA, School of Physics and Astronomy, The
University of Edinburgh, Edinburgh, EH9 3FD, United Kingdom
2
State Key Laboratory of Superhard Materials, Jilin University, Changchun 130012, China
The interior structure of the giant ice planets Uranus and Neptune in our solar system, but also of
newly discovered exoplanets, is very loosely constrained, because the limited observational data
available can be satisfied with a variety of interior models (1). Although it is known that their
mantles comprise large amounts of water, ammonia, and methane ices, as well as hydrogen in
various forms, it is unclear how these organize themselves within the planetary interiors. Uranus
for instance is presumed to have a thermal boundary layer of unknown composition in its mantle
with low thermal and electronic conductivity (2). While individual ices have been studied very
detailed under pressure, the properties of their mixtures are much less explored, which leads to
further ambiguities.
We study here, by means of first-principles calculations and particle swarm structure prediction
(3), mixtures of water and ammonia at high pressure conditions. We show that the little studied
ammonia hemihydrate, (H2O)(NH3)2, is more stable than any other ammonia-water mixture at icy
planet mantle conditions due to a remarkable structural evolution that includes a transformation
from a hydrogen-bonded molecular solid to a fully ionic phase O2-(NH4+)2 (4). The unusual full
deprotionation of water allows for a series of phase transitions to extends the compound’s stability
beyond 500 GPa, to pressures found deep within Neptune-like planets. Our work suggests
ammonia hemihydrate can precipitate out of any ammonia-water mixture at sufficiently high
pressures and thus should form an important component of icy planets. We propose that the
formation of strongly bound ammonium cations under pressure will delay the onset of
superionicity and thus ionic conductivity to higher temperatures than either of the constituents.
1. Helled R, Anderson JD, Podolak M, Schubert G (2011) Interior Models of Uranus and Neptune. Astrophys J 726:15. 2.
Nettelmann N et al. (2016) Uranus evolution models with simple thermal boundary layers. Icarus 275:107–116. 3. Wang Y, Lv J,
Zhu L, Ma Y (2012) CALYPSO: A Method for Crystal Structure Prediction. Comput Phys Commun 183:2063–2070. 4. Naden
Robinson V, Wang Y, Ma Y, Hermann A (2017) Stabilization of ammonia-rich hydrate inside icy planets. submitted.
44
Friday, April 7, 2017, 17:30, Room 1
PRESSURE-INDUCED SUPERCONDUCTIVITY AND NEW STRUCTURE
IN SULFUR HYDRIDE
K. Shimizu1*, M. Einaga1, M. Sakata1, H. Nakao1, A. Masuda1, M. Eremets2, A. Drozdov2, I.
Troyan2, N. Hirao3, Y. Ohishi3
1
KYOKUGEN, Grad. Sch. Eng. Sci., Osaka University; 2Max Planck Institute for Chemistry;
3
JASRI
After finding superconductivity in 100 years ago, "room-temperature" superconductor has been
long-fascinated target for physicists. Superconductivity above 200K was recently reported in the
highly compressed hydrogen sulfide (H 2S) by Drozdov and coworkers1.
The crystal structure of the superconducting sulfur hydride systems was studied by using the
synchrotron x-ray diffraction at room temperature and the superconducting temperature2. H2S and
D2S were compressed to 150 GPa in DAC with same process with the ref.1, and cooled down to
10 K in the cryostat in the x-ray diffractometer in SPring-8. The resistivity was monitored at all
cooling process. The critical temperature and zero resistivity were observed around 180 K, and the
collected x-ray diffraction data showed good agreement with the theoretically predicted structures
of R3m and Im-3m3. No structural difference was observed between at 10 K and room temperature.
The creation of the high-temperature superconductor was experimentally also confirmed by our
Osaka group. H2S gas was cooled down to around 200 K and liquefied then compressed up to 150
GPa in a diamond-anvil cell (DAC). The resistance decreased with increasing pressure and showed
metallic behavior in cooling process. The superconducting transition was observed at 60-70 K with
zero resistance. At the second cooling after warmed up to room temperature, the resistance dropped
to zero from 180 K.
This work was supported by JSPS KAKENHI Grant Number 26000006 and the European
Research Council 2010-Advanced Grant 267777.
[1] A. Drozdov et al., Nature 525, 73 (2015). [2] M. Einaga et al., Nature Physics 12, 835 (2016). [3] D. Duan et al., Scientific
Reports 4, 6968 (2014).
Friday, April 7, 2017, 18:00, Room 1
EMERGENCE OF SUPERCONDUCTIVITY IN H2O ICE UNDER
PRESSURE
Jose A. Flores-Livas, Stefan Goecker
Department of Physics, Universität Basel, Klingelbergstr. 82, 4056 Basel, Switzerland
In my talk I will show that for realistic levels of doping, the covalent phase X of ice becomes
superconducting with a critical temperatures of about 60 K under pressure. The throughout of the
investigation points out to the possibility of achieving high-temperature superconductivity in
hydrides under pressure by inducing metallization of otherwise insulating phases through doping,
a path previously used to render standard semiconductors superconducting at ambient pressure.
45
We have taken H2O as testbed, one of the most abundant and well-studied substances in the
universe, and identify nitrogen as the most likely and promising substitution/dopant. Furthermore,
I will discuss a possible path to reach the synthesis of the nitrogen doped ice-X and the
superconducting state, which consists in starting from a similar synthesis to what is used to obtain
H2+H2O clathrates, and then induce defect oxygen vacancies at moderate pressures. In view of
the vast number of hydrides that are strongly covalent bonded, but that remain insulating up to
rather large pressures, our results open a series of new possibilities in the quest for the so dreamed
roomtemperature superconductor. [1] In the second set of results we will show the pressureinduced superconductivity and structural phase transitions in phosphorous (P) studied by
resistivity measurements under pressures up to 170 GPa and by fully ab initio crystal structure
exploration and superconductivity calculations up to 350 GPa. Two distinct superconducting
transition temperature Tc vs. pressure P trends at low pressure have been reported more than 30
years ago, and for the first time we are able to reproduce them and devise a consistent explanation
founded on thermodynamically metastable phases of black-phosphorous. Our experimental and
theoretical results form a single, consistent picture which not only provides a clear understanding
of elemental P under pressure but also sheds light on the long-standing and unsolved anomalous
superconductivity trends. [2]
[1] https://arxiv.org/abs/1610.04110
[2] https://arxiv.org/abs/1703.05694
46
ROOM 2: HIGH-PRESSURE RESEARCHES IN CHINA: THEORIES AND
EXPERIMENTS
Friday, April 7, 2017, 8:00, Room 2
INTRODUCTION OF RESEARCH ON HIGH PRESSURE AND
MAGNETIC FIELDS IN CHMFL
Mingliang Tian
High magnetic field laboratory of Chinese Academy of Science (CHMFL), Hefei 230031, China
The High Magnetic Field Laboratory of the Chinese Academy of Sciences (CHMFL) in Hefei,
China was established in 2008. Since then, the lab has achieved 5 home-made resistive magnets
(38.5T/32mm, 35T/50mm, 20T/200mm, 25T/50mm and 27.5T/32mm) and a hybrid magnet
(40T/32mm). We also developed a series of experimental systems based on these magnets,
especially the electrical and magnetic properties under high pressure condition. All of these
magnets and experimental system were open for users. CHMFL provides high field facilities for
frontier research in the field of physics, functional materials, chemistry, life-science etc., and
develops cutting-edge technology combined multiple extreme conditions, such as high pressure,
low temperature and high magnetic fields for the requirements of multi-disciplinary studies.
Research on the high pressure and magnetic fields in CHMFL will be briefly introduced. We hope
that the high-magnetic-field facility can attract more and more talented scientists to share the
resources.
Friday, April 7, 2017, 8:30, Room 2
POLYMORPHISM IN A HIGH-ENTROPY ALLOY
Fei Zhang, Hongbo Lou, Zhidan Zeng, Qiaoshi Zeng
Center for High Pressure Science and Technology Advanced Research, Pudong, Shanghai
201203, People’s Republic of China.
Polymorphism, which refers to the occurrence of multiple chemically identical but structurally
distinct phases, is a critical phenomenon in materials science and condensed matter physics.
Diamond and graphite are well-known examples. Recently, configuration disorder was
compositionally engineered into single lattices, leading to the discovery of high-entropy alloys
(HEAs)1,2. For these novel entropy-stabilized forms of crystalline matter with extremely high
structural stability, is polymorphism still possible? Herein, by employing an in situ high-pressure
synchrotron radiation X-ray diffraction (XRD) technique in a diamond anvil cell, we discovered
an unprecedented polymorphic transition from fcc (face-centered-cubic)-to-hcp (hexagonal-closepacking) in the prototype CoCrFeMnNi HEA. The transition is irreversible, and our in situ hightemperature synchrotron radiation XRD experiments at different pressures of the retained hcp
HEA unambiguously revealed that the fcc phase was a stable polymorph at high temperatures,
while the hcp structure was thermodynamically more favorable at lower temperatures. As the
pressure increased, the critical temperature for the hcp-to-fcc transformation also rose.
47
1. Cantor B, Chang ITH, Knight P, Vincent AJB. Microstructural development in equiatomic multicomponent alloys. Mater. Sci. Eng., A 375–
377, 213-218 (2004); 2. Yeh JW, et al. Nanostructured High-Entropy Alloys with Multiple Principal Elements: Novel Alloy Design Concepts and
Outcomes. Adv. Eng. Mater. 6, 299-303 (2004).
Friday, April 7, 2017, 9:00, Room 2
OXYGEN-RICH LITHIUM OXIDE PHASES FORMED AT HIGH
PRESSURE FOR LITHIUM-AIR BATTERIES
Wenge Yang
Center for High Pressure Science and Technology Advanced Research, Shanghai 201203, China
The lithium-air battery has great potential of achieving specific energy density comparable to that
of gasoline. Several lithium oxide phases involved in the charge-discharge process greatly affect
the overall performance of lithium-air batteries. One of the key issues is linked to the
environmental oxygen-rich conditions during battery cycling. We have utilized the synchrotron xray diffraction combining with in-situ high pressure and temperature environment, we have
successfully synthesized new oxygen-rich lithium oxide phases at various pressures. With help of
theoretical prediction, several new phases have been determined. For lithium-air battery, one key
parameter is the supplying of oxygen during the charge-discharge procedure. From this newly
discovered phases at high pressure, we propose to have a working Lithium-air battery in a closed
chamber, which may provide a concept for new battery design.
Friday April 7th, 2017, 9:30, Room 2
PRESSURE-INDUCED STRUCTURAL PHASE TRANSITIONS AND
INSULATOR-METAL TRANSITIONS IN VO2 NANOMATERIALS
Quanjun Li, Benyuan Cheng, Huafang Zhang, and Bingbing Liu
State Key Laboratory of Superhard Materials, Jilin University, Changchun 130012, China
Understanding the mechanism of metal-insulator transition (MIT) of strongly correlated
electron material VO2 is crucial for both fundamental study and technological application, which
has attracted considerable attention. However, it is still unclear. Here, we studied the pressureinduced MIT and structural phase transitions of VO 2(M1) nanoparticles and VO2(A) nanorods
using synchrotron x-ray diffraction, Raman spectroscopy, and infrared reflectivity measurements.
The M1-M1'-Mx phase transitions are found in VO 2 nanoparticles upon compression. The results
of IR reflectivity show that pressure-induced metallization occurs in the M1' phase with increasing
pressure and the sample becomes fully metallic at the transition of M1' to Mx. The metallic Mx
phase transforms to metastable mixed phases displaying insulating properties upon
decompression. We attribute the pressure-induced metallization of the M1' phase to the strong
electron correlations, while the metal-insulator transition from the Mx to the mixed phases is found
to be associated with the structural phase transitions. Both the electron-correlation-driven Mott
transition and the structure-driven MIT can be achieved in VO2 by applying pressure. A tetragonal
metallic state was observed at ~28 GPa in VO 2(A) nanorods, which transforms into a metallic
amorphous state completely above 32 GPa. The metallization is due to V3d orbital electrons
delocalization, and the amorphization is attributed to the unique variation of V-O-V bond angle.
High pressure provides an effective method to study the MIT in strongly correlated materials and
paves the way for modifying electronic properties of VO2.
48
Friday April 7th, 2017, 10:00, Room 2
NOVEL SUPERHARD SP3 CARBON ALLOTROPE FROM COLD
COMPRESSED C70 PEAPODS
Xigui Yang1, Xiangying Wu1, Mingguang Yao1, Shijie Liu1, Shuanglong Chen1, Ke Yang2,
Ran Liu1, Tian Cui1, Bertil Sundqvist1,3, and Bingbing Liu1
1
State Key Lab of Superhard Materials, Jilin University, Changchun 130012, China; 2Shanghai
Synchrotron Radiation Facilities, Shanghai Institute of Applied Physics, Chinese Academy of
Sciences, Shanghai 201204, China; 3Department of Physics, Umeå University, SE-90187 Umeå,
Sweden
Design and synthesis of new carbon allotropes have been attracting intensive attention due to their
potential applications in various fields. Here we report a new carbon allotrope with a fully sp3bonded monoclinic structure (termed V carbon) which has been synthesized from compressed C70
peapods (C70@CNT) and identified by theoretical simulations. The simulated x-ray diffraction
pattern, near K-edge spectroscopy and phonon spectrum agree well with our experimental data.
Theoretical calculations reveal that V carbon has excellent mechanical properties, with a Vickers
hardness of 90 GPa and a bulk modulus ~400 GPa, which well explains the “ring crack” left on
the diamond anvils by the transformed phase in our experiments. The V carbon is
thermodynamically stable over a wide pressure range up to 100 GPa, suggesting that once V carbon
forms, it is stable and can be recovered to ambient conditions. A transition pathway from peapod
to V carbon has also been suggested. These findings present a new strategy for constructing new
sp3-hybridized carbon structures by the presence of five-membered carbon rings in the starting
precursor.
Friday April 7th, 2017, 11:00, Room 2
HIGH PRESSURE STUDY ON NONCRYSTALLINE CARBON
MATERIALS
Mingguang Yao, Bingbing Liu
State Key Laboratory of Superhard Materials, Jilin University, Changchun 130012, China
Synthesis and characterization of new superhard materials with novel structures and properties is
the research focus in Materials Science and Condensed Mater Physics due to their important
applications in various fields. Carbon materials with noncrystalline structure recently have been
attracting great research interest due to their superiority in the fabrication of superhard materials.
In this presentation, I will introduce our recent progress on high pressure study on several typical
noncrystalline carbon materials, which include onion-like carbon nanospheres, glassy carbon, and
amorphized fullerenes.
This presentation will focus on the transformations of noncrystalline carbon, such as bonding
change from sp2 to sp3 carbons, the concomitant change in the corresponding mechanical/optical
properties of the materials. These noncrystalline carbon materials exhibit very high stability,
49
beyond that of other sp2 carbon materials, and has been discussed in the framework of their unique
microstructures, flexibility and bonding ability at high pressure. In particular, the transformed
glassy carbon have excellent mechanical properties, comparable to that of diamond. The results
will also be compared and discussed with other crystalline carbon materials.
Friday April 7th, 2017, 11:30, Room 2
HIGH-PRESSURE AFFECTED EXCITON DYNAMICS OF CDSE/ZNS
CORE-SHELL QUANTUM DOTS
Ling-Yun Pan, Yan Luo, Zhi-Wei Wang, Yong-Jun Bao, Xiao-Li Huang, Qiang Zhou,
Dong-Xiao Lu, Tian Cui
College of Physics, State Key Laboratory Super Hard Materials, Jilin University, Changchun,
Jilin, China
Because of the strong quantum confinement effect, the physical and chemical properties of
semiconductor quantum dots (QDs) shows great difference with bulk materials. The generated
exciton, electron-hole structure, can be seemed as the the hydrogen-like model which makes the
mechanism discussion much simple. Therefore, semiconductor QDs are good objects for
fundamental research in various fields. As a kind of condensed materials, their responses to
extreme conditions, such as high-pressure, are necessary to be investigated. Since high-pressure
can precisely adjust the spaces among QDs, the nearest-neighbor as well as long-range interaction
can be modulated. As this point of view, both individual and integrated performance, the highpressure response physical properties of QDs are very different from that of the bulk
semiconductors [1-3].
The high-pressure response of QDs mostly focused on the phase transition investigation, which
enable the research of transformation between stable states of finite system as comparing with the
infinite system for bulk materials. While, for semiconductor materials, the exciton dynamics is an
important process for both optical and electrical properties. Thus, high-pressure affected exciton
dynamics in QDs are worth to be investigated, in which may be helpful for new materials
preparation, such as materials for LEDs, detectors, photovoltaics, lasing media etc; or QDs’
application in extreme environment, such as geological exploration etc. [4].
In this article, the exciton dynamics under high-pressures are observed in type-I core-shell QDs by
transient absorption method. In type-I QDs, shell serve as a tunneling barrier for the electron and
hole transfer. Exciton is confined inside the core and its diffusion is greatly reduced. Meanwhile,
the defects states are well modified by shell and trapping states correlated dynamics can be
neglected. Therefore, a relatively pure exciton dynamics can be observed in type-I QDs. The
results show that the multi-exciton interaction reduced very much as comparing with ambient
condition. Both diffusion and hopping time of excitons are extended. Coupling induced diffusion
is the main dynamical process for low pressure; while, tunneling induced hopping for high
pressure.
[1] Hu,T.; Isaacoff, B. P.; Bahng, J. H.; Hao, C. ;Zhou, Y. ;Zhu, J.; Li, X. ; Wang, Z. ;Liu, S.; Xu, C. ;Biteen, J. S.; Kotov,N. A.
Nano Lett. 2014, 14, 6799. [2] Sandeep, C.S.S. ; Ten Cate, S. ; Schins, J. M. ; Savenije, T. J. ; Liu, Y. ; Law, M. ; Kinge,
S. ;Houtepen, A. J. ; Siebbeles, L.D. A. Nature Commun. 2013, 4,2360. [3] Pan, L. Y.; Zhang, Y. L.; Wang, H. Y.; Liu, H.; Luo,
J. S.; Xia, H.; Zhao, L.; Chen, Q. D.; Xu, S. P.; Gao, B. R.; Fu, L. M.; Sun, H. B. Nanoscale, 2011, 3, 2822. [4]Jacobs,
K., Alivisatos, A. P., Rev. Mineral. Geochem. 2001,44, 59.
50
Friday April 7th, 2017, 12:00, Room 2
SUPERCONDUCTIVITY AND MAGNETISM IN CRAS AND MNP UNDER
PHYSICAL AND CHEMICAL PRESSURE
Jianlin Luo
Institute of Physics, Chinese Academy of Sciences, China
One of the common features of unconventional superconducting systems such as the heavyfermions, high transition-temperature cuprates and iron pnictides is that the superconductivity
emerges in the vicinity of long-range antiferromagnetically ordered state. In this talk, I will present
the discovery of superconductivity on the verge of magnetic order in CrAs and MnP via the
application of external high pressure. Bulk superconductivity with Tc 2 K for CrAs emerges at
critical pressure Pc  0.8 GPa, and Tc 1K for MnP at about 8 GPa were observed. In addition,
quantum criticality and non-Fermi liquid behavior are observed in CrAs under physical and
chemical pressure. The present finding opens a new avenue for searching novel superconductors
in the Cr- and Mn- based 3d transitional-metal compounds.
Work done in collaboration with Wei Wu, Jinguang Cheng, Kazuyuki Matsubayashi, Panpan
Kong, Fukun Lin, Changqing Jin, Nanlin Wang, Yoshiya Uwatoko.
Friday April 7th, 2017, 14:00, Room 2
PRESSURE EFFECT ON TOPOLOGICAL ELECTRONIC MATERIALS
Zhaorong Yang
High Magnetic Field Laboratory, Chinese Academy of Sciences, Hefei 230031, China
Topological electronic materials have attracted a lot of advanced research recently on many exotic
properties and their association with crystalline and electronic structures under extreme conditions
(pressure, temperature, magnetic field, etc.). As one of the fundamental state parameters, high
pressure is an effective clean way to tune lattice as well as electronic states, especially in quantum
states, thus their electronic and magnetic properties. In this talk, I will discuss recent advances in
the study of topological electronic materials under high pressure. Especially, I will report pressure
induced superconductivity in topological semimetals ZrTe5 and WTe2, as well as pressure induced
topological phase transition in Weyl semimetal TaAs. [1-3]
1. Pressure-Induced New Topological Weyl Semimetal Phase in TaAs, Phys. Rev. Lett. 117, 146402 (2016). 2. Pressure-induced
superconductivity in a three-dimensional topological material ZrTe5, Proc Natl Acad Sci USA, 113, 2904 (2016). 3. Pressuredriven dome-shaped superconductivity and electronic structural evolution in tungsten ditelluride, Nature Communications 6,
7805 (2015).
ROOM 2. ADVANCED TECHNOLOGIES FOR ADVANCED
CHARACTERIZATIONS OF ADVANCED MATERIALS UNDER
EXTREME CONDITIONS
Friday April 7th, 2017, 14:30, Room 2
Reversal in the Size Dependence of Grain Rotation
51
Xiaoling Zhou1, 2, Nobumichi Tamura2, and Bin Chen1
1Center
for High Pressure Science and Technology Advanced Research, Pudong, Shanghai
201203, China
2Advanced
Light Source, Lawrence Berkeley National Lab, Berkeley, CA 94720, USA
Grain boundary sliding and grain rotation are thought to be the dominant mechanisms of plastic
deformations at the nanoscale. Since the Read-Shockley model was established over 60 years ago,
the conventional belief has been that smaller grains rotate more under stress due to the motion of
the grain boundary dislocations. However, in our high-pressure synchrotron Laue x-ray microdiffraction experiments, 70 nm nickel particles were found to rotate more than any other grain size.
We infer that the reversal in the size dependence of the grain rotation arises from the crossover
between the grain boundary dislocation-mediated and grain interior dislocation-mediated
deformation mechanisms. The dislocation activities in the grain interiors are evidenced by the
deformation texture of the nickel nanocrystals. This new finding helps us to better understand the
deformation puzzle of nanomaterials.
Friday April 7th, 2017, 15:00, Room 2
RECENT ADVANCES IN MEASUREMENTS OF SOUND VELOCITIES IN
MINERALS BY ULTRASONIC INTERFEROMETRY AT HIGH
PRESSURES AND TEMPERATURES USING SYNCHROTRON XRADIATION
Robert C. Liebermann*1,2,, Xuebing Wang1, Ting Chen1, Xintong Qi1 Baosheng Li1,2
1
Department of Geosciences, Stony Brook University, Stony Brook, NY USA;
2Mineral Physics Institute, Stony Brook University, Stony Brook, NY USA
This paper reviews the progress of the technology of ultrasonic interferometry from the early 1950s
to the present daya. During this period of more than 60 years, sound wave velocity measurements
have been increased from pressures less than 1 GPa and temperatures less than 350K to conditions
above 25 GPa and temperatures of 1800K. This technique is complimentary to other direct
methods to measure sound velocities (such as Brillouin and impulsive stimulated scattering) as
well as indirect methods (e.g., resonance ultrasound spectroscopy, static or shock compression,
inelastic X-ray scattering). Newly developed pressure calibration methods and data analysis
procedures using a finite strain approach are described and applied to major mantle minerals for
the implication for the composition of the Earth’s mantle. The state-of-the-art ultrasonic
experiments performed in conjunction with synchrotron X-radiation can achieve simultaneous
measurements of the elastic bulk and shear moduli and their pressure and temperature derivatives
with direct determination of pressure. A new in-situ pressure gauge has been developed using the
acoustic travel times of polycrystalline Al2O3 calibrated against Decker NaCl scaleb. Recent
52
examples of such studies are presented for polycrystalline SiO 2-coesitec,d and hafnium metale and
the current status and outlook/challenges for future experiments are summarized.
a
Li, B., and R. C., Liebermann, Study of the Earth's interior using measurements of sound velocities in minerals by ultrasonic
interferometry, Phys. Earth Planet. Interiors, 233, 135-153. 2014. bWang, X., T. Chen, X. Qi, Y. Zou, J. Kung, T. Yu, Y. Wang, R.
C. Liebermann and B. Li, Acoustic travel time gauges for in-situ determination of pressure and temperature in multi-anvil apparatus,
J. Appl., 118, 065901, 9pp, 2015. cChen, T., G. D. Gwanmesia, X. Wang, Y. Zou, R. C. Liebermann, C. Michaut and B. Li,
Anomalous elastic properties of coesite at high pressure and implications for the upper mantle X-discontinuity, Earth Planet. Sci.
Letters, 412, 42-51, 2015. dChen, T. X. Wang, X. Qi, M. Ma, Z. Xu, and B. Li, Elasticity and phase transformation at high pressure
in coesite from experiments and first-principles calculations, Am. Mineral., 101, 1190-1196, 20156. eQi, Xintong, X. Wang, T.
Chen and B. Li, Experimental and first-principles studies on the elastic properties of a-hafnium metal under pressure, J. Appl., 119,
125109, 2016.
Friday April 7th, 2017, 16:00, Room 2
MEASUREMENT OF ELEMENT SELF-DIFFUSION COEFFICIENT AT
HIGH PRESSURES AND HIGH TEMPERATURES
Tomoo Katsura1; Hongzhan Fei1, Michael Wiedenbeck3, Naoya Sakamoto4 and Hisayoshi
Yurimoto4
1
University of Bayreuth; 2The University of Tokyo; 3Helmholtz Center Potsdam, 4Hokkaido
University
Knowledge of element self-diffusion coefficients is essential to investigate rheological properties
of minerals in the deep mantle, because creep of minerals is considered diffusion-controlled due
to low-stress and high-temperature conditions. Especially Si diffusion should play an essential
role, because it is the slowest diffusion species in silicate minerals. However, measurement of
diffusion coefficients of slow diffusion species is a challenge. It is particularly difficult to obtain
pressure, temperature and composition dependence of diffusion coefficients, because such
measurements require high reproducibility.
For this reason, we have developed experimental techniques to investigate self-diffusion
coefficients of constituting elements in forsterite as a function of pressure, temperature and watercontent. Depth profile measurement by secondary ion mass spectrometry (SIMS) is currently the
only analytical technique to measure diffusion coefficients of slow species in silicate minerals with
high precision. Multi-anvil technology is a practical method for high-pressure and hightemperature generation for the present purpose, because of the pressure range up to 15 GPa for
stability of forsterite and sample sizes more than a few hundred micro-meters for SIMS analysis.
Measurement of diffusion coefficients is conducted in the following sequence. Firstly, high-purity
single crystals or fine-grained aggregate of forsterite, which are used for measurements of lattice
and grain-boundary diffusion coefficients, respectively, are obtained. These samples are preannealed for obtaining equilibrium of defect structures including hydration. The samples are
surrounded by mixtures of enstatite and platinum powders or graphite powders to avoid breakage
of crystals and aggregates. When samples should be hydrated, samples are contained together with
mixture of talk and brucite in sealed platinum capsules. One face of each sample is then polished
mechanically using diamond paste and then chemically using alkali choroidal silica to remove
damaged layer by mechanical polishing. The polished faces are coated by isotope-enriched thin
films with a forsterite composition by the pulsed-laser deposition technique. The coated samples
53
are then annealed for diffusion under the same sample environment as the pre-annealing. In the
case of hydrated samples, their water contents are measured after and before the diffusion
annealing. As mentioned above, diffusion profiles are obtained by the depth profile mode of SIMS.
To obtain reliable diffusion coefficients, we made the following special cares. 1) Apparent
diffusion distances of zero-time runs are obtained as a function of surface roughness to correct
effects of surface roughness on isotope profiles. 2) Some samples are examined by transmission
electron microscopy (TEM) to confirm absence or low density of dislocations, which may cause
pipe diffusion. 3) In the case of measurement of grain-boundary diffusion coefficients, agreement
of diffusion coefficients using aggregates with different grain sizes (0.4 and 2 micro-meters) is
confirmed.
Friday April 7th, 2017, 16:30, Room 2
COORDINATION NUMBER EVOLUTION DURING PRESSURE
INDUCED PHASE TRANSITIONS
Haozhe Liu1, Luhong Wang2, Shengyi Xie1, Chenglong Lin3, Vitali Prakapenka4
1
HPSTAR; 2Harbin Institute of Technology; 3HPCAT, Carnegie Institution for Science;
4
GSECARS, University of Chicago
The coordination number (CN) change upon compression is one traditional topic in high pressure
research field. Taking advantage of novel developed fast compression technique at synchrotron
source, we discovered the strain rate dependence of the intermediate phase with CN5 between the
CN4 and CN6 in typical B3-type materials of CdTe. The compression and decompression process
were observed quite difference for the CN5 type structure at this relatively low pressure range. It
is interesting to compare with CN evolution in dioxides under strong compression. The phase
sequence of SiO2 inducing by high pressure were theoretically predicted as CN6 structures, CN8
and CN9 structures, but only the phases up to pyrite structure in SiO 2 were observed
experimentally up to now. The CN8 phase and CN9 phases of SiO 2 were predicted to be stable at
least 650 GPa, which is challenging to achieve in the static DAC experiment. In TiO2, the ambient
rutile and anatase phases first transform to CN6 type structure, then to the CN7 like phase, then to
CN8 phase and CN9 phase. The CN9 phase of TiO 2 was obtained at the pressure of 210 GPa and
the temperature of 4000 K in DAC experiment. Under strong compression at room temperature,
we found that CN6 VO2 transformed to new CN7, then to CN8 phase just at 70 GPa and CN9 at
100 GPa, which is lower than in that of TiO 2 and SiO2. Thus VO2 can be act as a typical material
to study the ultra-high phases of other dioxides. Theoretical study predicted the CN10 structure of
TiO2 and SiO2 should exist at pressure around 647 GPa and 10 TPa, but the same type of structure
in VO2 should stable at just of 350 GPa, which dramatically decrease the difficulty of realization
experimentally.
This work was supported by National Science Associated Funding (Grant U153042), Natural Science Foundation of
China (11374075, 11374119, 91423102, 91323301), Heilongjiang Province Science Fund for Distinguished Young
Scholars (JC201005), Heilongjiang Natural Science Foundation (E200948), Longjiang Scholar, the Fundamental
Research Funds for the Central Universities (HIT. BRET1.2010002, HIT. IBRSEM.A.201403). XRD experiments
were performed at Argonne National Laboratory and use of the Advanced Photon Source were supported by the US
Department of Energy, Office of Science, Office of Basic Energy Sciences, under contract No. DE-AC02-
54
06CH11357. HPCAT operations are supported by DOE-NNSA under Award No. DE-NA0001974, with partial
instrumentation funding by NSF. GSECARS is supported by the National Science Foundation (NSF)-Earth Sciences
(EAR-1128799) and Department of Energy (DoE)-GeoSciences (DE-FG02-94ER14466). Part of calculation was
taken on the High Performance Computing Center (HPCC) at Jilin University.
Friday April 7th, 2017, 17:00, Room 2
MANIPULATING WEAK REFLECTIONS IN APERIODIC CRYSTALS
Changzeng Fan
State Key Laboratory of Metastable Materials Science and Technology, Yanshan University,
Qinhuangdao 066004, P.R. China
Weak reflections may contain very important structural information, such as satellite reflections
giving rise to the true modulated structure [1], a kind of aperiodic crystal. In another typical
aperiodic crystal, quasicrystals, weak reflections are crucial to refine the final structure model as
well [2]. Therefore, it’s worth to pay attention on the weak reflections during a diffraction
measurement. In this talk, we will present how to manipulate a single weak reflection by
introducing the multiple diffraction (MD) effects in an icosahedral quasicrystal [3].
An i-Al64Cu23Fe13 icosahedral quasicrystal was chosen and all experiments were carried out at on
four-circle single-crystal diffractometers. Firstly, we will show how to make the selected weak
reflection (primary reflection) appear on the center of the area detector in a diffraction experiment.
Secondly, as MD happens when more than one set of atomic planes of a crystal are simultaneously
in reflection position, a MD event will be triggered by rotating the sample to let the diffracted
beam of the primary reflection serve as an incident beam for another reflection, the so called
operative reflection. Finally, the intensity redistribution between the primary and operative
reflections will be analyzed and its effect on the data quality for a routine collected data set will
be studied.
Carefully Manipulating weak reflections would benefit the final refined structural models for
aperiodic crystals such as modulated structures in minerals and quasiperiod structures in metallic
quasicrystals. Furthermore, it is also crucial when studying the phase stability and phase transitions
under high-pressure conditions for such aperiodic crystals [4].
[1] H. Boysen, S. Kek, Z. Kristallogr. 2015, 230(1): 23-35. [2] A. Strutz, A. Yamamoto, W. Steurer Phy. Rev. B. 2010, 82: 064107.
[3] C. Z. Fan , Th. Weber, S. Deloudi, W. Steurer Phil. Mag. 2011, 19-21:2588-2533. [4] V. Stagno, L. Bindi, Y. Shibazaki, Y.
Tange, Y. Higo, H. K. Mao, P. J. Steinhardt, Y. W. Fei Scientific Reports, 2014: 5869.
Friday April 7th, 2017, 17:30, Room 2
MEMS Devices for Neural Chemicals Recording and Mapping
Chen-Zhong Li1,2*, Shaoming Shuang2, Pratik Shah1, Chuan Dong 2
1
College of Chemistry and Chemical Engineering, Shanxi University, Taiyuan 030006, P. R. China
2
Nanobioengineering/Bioelectronics Lab, Department of Biomedical Engineering, Florida
International University, FL 33174, USA
**Corresponding authot. Tel: (+1) 3053480120; E-mail: [email protected]
Recent developments in the field of in vitro neuron mapping focus on the development of optical
and electrochemical strategies for either single neuron cell/neuron measurement or artificial
neuronal networks/brain slices mapping. To mimic in vivo neuronal networks and to elucidate the
55
mechanisms of computation, spontaneous and elicited electrical activity need to be monitored, and
multiple simultaneous recordings are required for monitoring individual unit and collective
network activity. In this way, both individual cells and cell networks can be scrutinized in order to
understand how changes in single unit activity and functionality. In the present study, we
developed a large-scale integration -based amperometric sensor array system for electrochemical
bioimaging and throughput sensing of dopamine expression from three-dimensional (3D)-cultured
PC12 cells upon dopaminergic drugs exposure. It has been shown that individual cells behave
differently from the population even under the identical conditions, as a complementary study, we
also explore the possibility of single cell-on-chip based analytical technique which can collect realtime change in cell physiology by measurement of cell exocytosis, i.e., release of
neurotransmitters, in a neuronal model cell line, i.e. PC12 cells. The study of single cell dynamics
could help us better understand the complex processes, such as, neurotransmitter kinetics, ion
channel functions, and cell communications, single cell analysis can be an equivalent and
complementary strategy to existing approaches.
Figure. MEMS device for neuron chemicals mapping
56
SATURDAY, APRIL 8TH, 2017
ROOM 1: COMPUTATIONAL MATERIALS STRUCTURE AND
PROPERTY PREDICTIONS - METHODS AND APPLICATIONS FOR
HIGH PRESSURE AND LOW-DIMENSIONAL SYSTEMS
Saturday, April 8, 2017, 8:00, Room 1
COMPUTATIONAL DISCOVERY OF TWO-DIMENSIONAL
MATERIALS WITH A GENETIC ALGORITHM FOR STRUCTURE
PREDICTION
Benjamin Revard1,2, Arunima Singh3, Rohit Ramanathan1, Michael Ashton2, Richard G.
Hennig1,2
1
Department of Materials Science and Engineering, Cornell University, Ithaca, NY, 14850,
U.S.A.; 2Department of Materials Science and Engineering, University of Florida, Gainesville,
FL 32611, U.S.A.; 3Materials Science and Engineering Division, National Institute of Standards
and Technology, Gaithersburg, MD 20899, U.S.A.
Materials exhibiting periodicity in fewer than three dimensions have become increasingly
important in modern technology due to their unique properties. Low-dimensional materials can
exhibit unexpected structures, and in some cases, the preferred crystal structure of a lowdimensional material is quite different from the structure of its bulk counterpart. To address the
problem of predicting the crystal structures of low-dimensional materials, we have developed a
grand-canonical genetic algorithm for structure prediction capable of searching for structures with
(a) 2D Sn-O System
(b) 2D Pb-O System
(i)
0.2
Enthalpy (eV/atom)
0.0
(i)
0.0
−0.2
−0.5
−0.4
−0.6
−1.0
−0.8
−1.5
0.0
2D GA
Bulk
0.2
(ii)
−1.0
(iii)
0.4
0.6
0.8
Sn
Ofraction
Figure 1. Predicted phase diagram of 2D Sn-O system.
−1.2
1.0
0.0
O
Pb
(iii)
2D GA
Bulk
0.2
(ii)
0.4
periodicity in zero, one, two and three dimensions [1]. We apply the algorithm, coupled with
density-functional methods, to search for single-layer materials in the InP, Sn-S and C-Si systems
[1], and also in the group-IV dioxides AO2 (A = Si, Ge, Sn, Pb) [2]. Our searches uncover several
novel 2D structures of InP, as well as low-energy Si defects in graphene and new 2D group-IV
dioxide materials. In particular, we find GeO 2 to exhibit several nearly degenerate 2D phases with
low formation energies. We computationally characterize the dynamic and environmental stability
57
0.6
Ofraction
0.8
and electronic structure of these new 2D group-IV dioxide materials and reveal them to be
promising candidates for gate oxides in nanoelectronic devices.
[1] Revard, B. C., Tipton, W. W., Yesypenko, A., & Hennig, R. G. (2016). Grand-canonical evolutionary algorithm
for the prediction of two-dimensional materials. Physical Review B, 93(5), 054117. [2] Singh, A. K., Revard, B. C.,
Ramanathan, R., Ashton, M., Tavazza, F., & Hennig, R. G. (2017). Genetic algorithm prediction of two-dimensional
group-IV dioxides for dielectrics. In print.
Saturday, April 8, 2017, 8:30, Room 1
HALF-METALS IN THE 2D MATERIALS LANDSCAPE
Michael Ashton1, Dorde Gluhovic1, Joshua Paul1, Susan Sinnott2, Derek Stewart3,
Richard G. Hennig1
1
Department of Materials Science and Engineering, University of Florida, Gainesville, FL
32611, U.S.A.; 2Department of Materials Science and Engineering, The Pennsylvania State
University, University Park, PA 16801, U.S.A.; 3San Jose Research Center, HGST, a Western
Digital Company, San Jose, CA 95119, U.S.A.
Two-dimensional (2D) materials are a recently discovered and largely unexplored region of the
materials landscape. Because of their near-quantum well thicknesses, many of them offer
properties not available to conventional bulk materials. Computational methods, which have been
an invaluable resource in previous discoveries of 2D materials, are here used to search the
Materials Project crystal structure database for materials possessing layered motifs in their crystal
structures using a topology-scaling algorithm [1]. The search yielded 826 stable layered materials
that are considered as candidates for the formation of two-dimensional monolayers via exfoliation.
Density-functional theory was used to calculate the exfoliation energy of each material and 680
monolayers emerge with exfoliation energies below those of already-existent two-dimensional
materials. From these 680, we predict a family of three magnetic 2D materials, FeCl2, FeBr2 and
FeI2, with half-metallic band structures [2]. The Fe2+ ions are in a high-spin octahedral d6 state
leading to a magnetic moment of 4μB. Calculations of the magnetic anisotropy show an easy-plane
for the magnetic moment. The quantum confinement of these 2D materials results in unusually
large spin gaps, ranging from 4.0 eV for FeI2 to 6.4 eV for FeCl2, which should defend against
spin current leakage even at very small device length scales. Their purely spin-polarized currents
and dispersive interlayer interactions should make these materials useful for 2D spin valves and
other spintronic applications. The optimized structures and other calculated data for all materials
are provided at https://materialsweb.org.
58
Switchable M
FeCl2
BN
Insulating
FeI2
Fixed M
[1] Ashton, M., Paul, J., Sinnott, S. B., and Hennig, R. G. Topology-Scaling Identification of Layered Solids and
Stable Exfoliated 2D Materials. Phys. Rev. Lett. in print (2016). [2] Ashton, M., Stewart, D. A., Gluhovic, D.,
Sinnott, S. B., and Hennig, R. G. Two-Dimensional Half-Metals with Large Spin Gaps. In preparation (2016).
Saturday, April 8, 2017, 9:00, Room 1
COMPUTATIONAL MATERIALS DISCOVERY USING
EVOLUTIONARY ALGORITHMS
Artem R. Oganov
1
Skolkovo Institute of Science and Technology, 5 Nobel St., Moscow 143026, Russia.
2
Stony Brook University, NY 11794-2100
Recent methods of crystal structure prediction have opened wide opportunities for exploring
materials at extreme conditions and perform computational screening for materials with optimal
properties for various applications. In my laboratory, we have developed a very powerful
evolutionary algorithm USPEX [1,2], enabling prediction of both the stable compounds and their
crystal structures at arbitrary conditions, given just the set of chemical elements. Recent
developments include major increase of efficiency and extensions to low-dimensional systems and
molecular crystals [3] (which allowed large structures to be handled easily, e.g. Mg(BH4)2 [4] and
H2O-H2 [5]) and a new technique called evolutionary metadynamics [6].
Some of the results that I will discuss include:
1. Theoretical and experimental evidence for a new partially ionic phase of boron, γ-B [7] and an
insulating and optically transparent form of sodium [8].
2. Predicted stability of “impossible” chemical compounds that become stable under pressure –
e.g. Na3Cl, Na2Cl, Na3Cl2, NaCl3, NaCl7 [9], Mg3O2 and MgO2 [10].
3. Novel surface structures (e.g. boron surface reconstructions [11]).
4. Novel dielectric polymers, confirmed by experiment and ready for applications [12].
59
[1] Oganov A.R. et al, J.Chem.Phys. 124, 244704 (2006). [2] Lyakhov A.O. et al., Comp. Phys. Comm. 184, 1172-1182 (2013).
[3] Zhu Q. et al, Acta Cryst. B68, 215-226 (2012). [4] Zhou X.-F. et al, Phys. Rev. Lett. 109, 245503 (2012). [5] Qian G.R. et al.
Sci.Rep. 4, 5606 (2014). [6] Zhu Q. et al, Cryst.Eng.Comm. 14, 3596-3601 (2012). [7] Oganov A.R. et al, Nature 457, 863 (2009).
[8] Ma Y. et al, Nature 458, 182 (2009). [9] Zhang W.W. et al, Science 342, 1502-1505 (2013). [10] Zhu Q. et al., Phys. Chem.
Chem. Phys. 15, 7796-7700 (2013). [11] Zhou X.F. et al., Phys. Rev. Lett. 113, 176101 (2014). [12] Sharma V. et al, Nature
Communications 5, art. 4845 (2014).
Saturday, April 8, 2017, 9:30, Room 1
PREDICTING POLYMORPHISM IN INORGANIC SOLIDS
Vladan Stevanović
Colorado School of Mines and National Renewable Energy Laboratory, Golden, CO, USA
Phenomenon of polymorphism revealed the significance of structural degrees of freedom in
determining physical properties of solids. Classic example is elemental carbon with markedly
different mechanical, optical and electronic properties between its graphite and diamond forms.
Predicting polymorphism however, requires systematic, reliable and efficient approaches to (i)
explore the potential energy surface (PES) of solids and identify different crystal structures, and
(ii) help guide experimental realization of metastable polymorphs. While the identification of
crystal structures follows directly from various structure prediction methods, our current
understanding of the realizability of metastable polymorphs faces significant challenges. Namely,
available experimental data indicates that the energy above the ground state alone is insufficient
to quantify realizability of different structures. For example, MgO crystallizes exclusively as the
rocksalt despite the predicted existence of a number of low-energy structures. Similarly, ZnO is
realized in the wurtzite, zincblende and a relatively high-energy/high-pressure rocksalt structure,
again, apparently disregarding a number of theoretically predicted low-energy structures. In this
talk I will present recent attempts to tackle these issues pertinent to inorganic solids1 . Main finding
is that in addition to the energy of different PES local minima, the total volume of configuration
space occupied by the corresponding attraction basins plays an important role. These “widths” of
local minima, as estimated using the random structure sampling, are shown correlate well with the
metastable structures that have been experimentally realized. Furthermore, I will present our recent
efforts in modeling polymorphic transformations and associated activation barriers as well as
discuss the relevance of these results to the matter at extreme conditions.
This work was supported as part of the Center for the Next Generation of Materials by Design, an
Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science,
Basic Energy Sciences.
V. Stevanović, Phys. Rev. Lett. 116, 075503 (2016)
1
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Saturday, April 8, 2017, 10:00, Room 1
STRUCTURES AND DYNAMICAL PROPERTIES OF EXTENDED CO2
J.S. Tse1, X. Yong1 and C.S. Yoo2
1
Department of Physics and Engineering Physics, University of Saskatchewan, Saskatoon, SK,
Canada S7N 5E2; 2 Department of Chemistry, Washington State University, Pullman, WA
99164-2816
Using multiple theoretical techniques, the temperature and pressure dependence of the structures
and dynamics of dense CO2 were investigated. Near the transition to the extended structure, CO2
molecules were found to exhibit large-amplitude bending vibrations. A 4-coordinated Pna21
structure (CO2-V′) with a diffraction pattern similar to CO2-V (P212121) was found. Both CO2-V
and -V′ are predicted to be metastable at ambient pressure. The prediction was verified by the
experimental recovery of CO2-V below 200 K at ambient pressure. This 4-coordinated structure
formed from main group molecules was recovered from high pressure. Both recovered fully
extended CO2 solids possess high energy density and hardness. Other methods to catalyst the
formation of C-O extended solids is discussed.
ROOM 1: COMPUTATIONAL MATERIALS STRUCTURE AND
PROPERTY PREDICTIONS
Saturday, April 8, 2017, 11:00, Room 1
SUPERLATTICE FORMATION AND PHASE TRANSITION OF
MONODISPERSED GOLD NANOPARTICLES
Hao Yan
Center for High Pressure Science & Technology Advanced Research, Shanghai 201203, China
Monodispersed nanoparticles with uniform size can be understood and manipulated as large,
nearly stoichiometric molecules. Controllable self-assembly of nanoparticles as large molecules is
the most effective way to achieve its practical application at macroscopic scale. By changing the
ligands attached on the nanoparticle surface and the solvent which the nanoparticles disperse in,
we can adjust the interaction between nanoparticles and form 2-D or 3-D supercluster or
superlattice. High pressure can continuously change the scale and structure of the material. It can
be very effective to help regulate the assembly of nanoparticles.
We used hydrothermal diamond anvils to obtain high temperature and high pressure environment.
The characteristics of gold nanoparticles and the nanoscale superclusters under high temperature
and high pressure were studied by dynamic light scattering and in-situ synchrotron small angle xray scattering (SAXS). We found that superclusters could be formed with monodispersed gold
nanoparticles. And the SAXS results showed the transformation of superstructure induced by
pressure and temperature.
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Saturday, April 8, 2017, 11:30, Room 1
PHASE TRANSITION DOMINATED PLASTIC DEFORMATION IN
SILICON NANOPARTICLES
Zhidan Zeng
Center for High Pressure Science & Technology Advanced Research (HPSTAR), Shanghai
201203, China
Crystalline Si is the principal material used for microelectronics, photovoltaics and microelectromechanical systems (MEMS) technologies. It is well known as a brittle material at room
temperature owning to the directional covalent bonds, while its plasticity is critical in its practical
applications (e.g. ultra-high precision machining) and is of great interest in terms of fundamental
science. The plastic deformation of bulk Si is widely accepted to be realized through phase
transition from diamond cubic structure (Si-I) at ambient conditions to ductile -Sn phase (Si-II, a
high pressure phase of Si) under substantial localized stress (10-12 GPa). However, there are lots
of debates in the mechanism of plasticity in Si when its domain size decreases to nanometer scale.
We used in situ high pressure radial x-ray diffraction to investigate the plastic deformation of Si
nanoparticles with two representative average domains sizes, i.e. 100 nm and 10 nm. By analyzing
the changes of crystal structure, texture and strain in the samples during compression, we found
that phase transition dominates the plastic deformation in both 100 nm and 10 nm Si nanoparticles,
while their phase transition routes are different.
Saturday, April 8, 2017, 12:00, Room 1
HIGH PRESSURE STUDY OF ONE-DIMENSIONAL NANOSTRUCTURES
Ming-Guang Yao, Tian-yi Wang, Shuang-long Chen, Ye Yuan, Bing-Bing Liu
State Key Laboratory of Superhard Materials, College of Physics, Jilin University, Changchun
130012, P. R. China
As the ultimate aims of researches on one-dimensional (1D) nano materials, quasi-onedimensional atomic/molecular chains are expected to exhibit strong quantum effect and novel
optical, electrical and magnetic properties due to their unique 1D structures. At present, synthesis
and manipulation of of 1D atomic/molecular chains in a controllable way at an atomic/molecular
level have been the frontiers of scientific research. 1D atomic/molecular chains which are stable
at ambient conditions can be prepared successfully by using confined templates, such as carbon
nanotubes (CNTs), zeolite etc. High pressure, as an efficient technique to change and adjust the
distance/interactions between atoms and molecules of materials, has been recently adopted in the
investigation of 1D nanostructures. In this presentation, we will show some recent progress in the
high pressure studies of 1D nanostructures, including iodine chains confined in the 1D
nanochannels of zeolite, multiwalled carbon nanotubes (MWNTs) arrays, as well as 1D carbon
chains confined in CNTs. Several examples on the study of 1D nanostructures from previous
literatures will also be mentioned.
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ROOM 2: NANOSTRUCTURED MATERIALS AND DEVICES
Saturday, April 8, 2017, 8:00, Room 2
MULTI-SCALE MECHANICS AND ELECTRICAL TRANSPORT IN A
FREE-STANDING 3D ARCHITECTURE OF GRAPHENE AND CARBON
NANOTUBES BY PRESSURE ASSISTED WELDING
Pranjal Nautiyal, Leslie Embrey, Benjamin Boesl, Arvind Agarwal
Plasma Forming Laboratory Department of Mechanical and Materials Engineering Florida
International University Miami, Florida, 33174
A free-standing three-dimensional hybrid was fabricated by welding graphene nanoplatelets and
carbon nanotubes by high temperature and high pressure assisted sintering. A hierarchical
architecture was formed, comprising of multiple layers of graphene with a network of nanotubes
occupying the inter-layer space. Multi-scale mechanics of the nanohybrid was probed by
nanoindentation, micro-indentation and dynamic mechanical test. In situ indentation was
performed inside a scanning electron microscope to observe deformation of the 3D hybrid in real
time. CNTs act as anchors between graphene layers and resist the pull out of graphene flakes,
thereby arresting crack nucleation and propagation. Dynamic mechanical testing of the 3D material
revealed damping capability, with impressive loss tangent values (as high as 0.8). Damping
behavior of the 3D hybrid is ascribed to rippling, inter-layer van der Waals spring like action,
buckling of CNTs and sliding of graphene layers. Electrical transport phenomena were also probed
for potential device application of this 3D nanohybrid material. Anisotropy in current-voltage
characteristics was observed, with superior conductivity (more than 10 times) along the graphene
layers. Nevertheless, out of plane electrical conductivity was higher than pure graphene monolith
fabricated by the same technique, as CNT pillars connecting the adjacent graphene layers act as
conduction pathways. Therefore, increasing CNT content in the hybrid can help compensate for
anisotropy in graphene’s properties. This study reports an effective strategy to engineer robust and
effective load bearing large-scale 3D nanoarchitectures for multifarious applications, such as in
turbomachinery, nano-microelectromechanical systems, scaffolds for tissue engineering, sensors,
precision systems, acoustic devices etc.
Saturday, April 8, 2017, 8:30, Room 2
MATERIALS AND ARCHITECTURE PERSPECTIVES FOR ON-CHIP
ENERGY STORAGE AND POWER GENERATION
Richa Agrawal, Yong Hao, Ebenezer Adelowo, Alexandra Henriques, Chunlei Wang
Department of Mechanical and Materials Engineering
Florida International University
Conventional electrochemical double-layer capacitors (EDLCs) are well suited as power sources
for devices that require large bursts of energy in short time periods. However, EDLCs suffer from
low energy densities as compared to their battery counterparts, which restrict their applications in
devices that require a simultaneous supply of high power and high energy. In the wake of
improving the energy density of EDLCs, the concept of hybridization of lithium-ion batteries
63
(LIBs) and EDLCs has attracted considerable attention in recent years. Such a hybrid known as a
Lithium-ion capacitor (LIC) comprises a Li-ion intercalating anode and a fast chargingdischarging EDLC cathode. Although quite ideal in theory, such a system poses major challenges,
most of which are a result of the mismatch between the specific capacities and power densities of
the LIB and EDLC electrodes. In this talk, the challenge and our recent progress on developing
various on-chip energy storage and power generation systems will be discussed. We have
demonstrated that high performance nanocomposites enabled carbon micropillar arrays as well as
TiN passivated porous Si could be two promising platforms for on-chip application. In addition, a
hybrid capacitor that utilizes a Li4Ti5O12 (LTO) based anode and a graphene and carbon nanotube
(G-CNT) composite based cathode will also be highlighted.
ROOM 2: NANOSTRUCTURED AND DISORDERED CARBON AT
EXTREME CONDITIONS
Saturday, April 8, 2017, 9:00, Room 2
SINGLE-WALLED CARBON NANOTUBES UNDER HIGH DYNAMIC
COMPRESSION: STRUCTURAL INTEGRITY LIMITS AND BEYOND
Alexander V. Soldatova,b*, Pablo Botellaa, Xavier Devauxc, Manuel Dossotd, Mattias Masesa,
a
Department of Engineering Sciences and Mathematics, Luleå University of Technology, Luleå,
Sweden
b
Department of Physics, Harvard University, Cambridge, MA 02138, USA
c
IJL UMR 7198 CNRS-Universite de Lorraine, Nancy, France
d
LCPME UMR 7564 CNRS-Universite de Lorraine, Villers-les-Nancy, France
Saturday, April 8, 2017, 9:30, Room 2
STRUCTURAL STABILITY AND DEFORMATION OF Sm-CONTAINING
METALLOFULLERENES UNDER HIGH PRESSURE
Jinxing Cui1, Mingguang Yao1, Hua Yang2, Ziyang Liu2, Shijie Liu1, Mingrun Du1, Quanjun
Li1, Ran Liu1, T Cui1, Bertil Sundqvist1,3, Bingbing Liu1,*
1
2
State Key Laboratory of Superhard Materials, Jilin University, Changchun 130012, China;
College of Materials Science and Engineering, China Jiliang University, Hangzhou 310018,
China; 3 Department of Physics, Umea University, Umea, 90187, Sweden
Fullerenes have various potential applications, including use as photoconductive materials,
structural reinforcement materials, and so on. In fact, fullerenes often deform in the applications,
and controllable deformations could result in novel structures and properties. High pressure is an
effective method to modify the structure and thus tune the properties of materials. The structural
stability and evolution of empty fullerenes under high pressure has been widely studied. However,
the endohedral metallofullerene (EMF), as one of the most important member in the fullerene
family in which rare earth metals are encapsulated in fullerene cage, have not been studied under
high pressure because of the rather low production efficiency and the isomer mixtures of the EMFs.
Thanks to the recent progress in the synthesis and isolation of high purity single isomers of various
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high EMFs containing samarium ions, Sm@C88 and Sm@C90, even solvated Sm@C90 have been
obtained, which provides us ideal EMF to study their behavior under high pressure.
In this report, the cage deformation, structural stability and the band gap change of Sm@C 88 and
Sm@C90 under high pressure have been studied by IR spectroscopy. Classical molecular dynamics
simulations on the EMF crystal and density functional theory (DFT) calculations on the molecule
have been performed to understand the transformation upon compression. We present the
structural evolution and the change of the band gap of the material under high pressure. It has also
been found that the trapped metal atom supports the carbon cage against collapse under high
pressure. In addition, solvated fullerenes recently have been shown to exhibit novel compression
behaviors compared with the pristine fullerenes, but less attention has been focused on the large
cage endohedral metallofullerenes. Here, we have firstly synthesized solvated Sm@C 90 microrods
by a solution drop-drying method, and then studied the transformations under high pressure. The
solvents play a role in protecting Sm@C90 against collapse in the region of 12-20 GPa, decreasing
and postponing the change of band gap. Above 30 GPa, the carbon cages collapse. Released from
45 GPa, the compressed solvatedbSm@C90 forms a new ordered amorphous carbon cluster
(OACC) structure with metal atoms trapped in the units of amorphous carbon clusters, which is
different from the OACC structure formed by compressing solvated C 60 and C70.This discovery
open the door for the creation of new carbon materials with desirable structural and physical
properties when suitable starting materials are selected.
[1] Cui, JX et al, Scientific Reports, 5, 2015, 13398. [2] Cui, JX et al, Scientific Reports, 6, 2016, 31213.
Saturday, April 8, 2017, 10:00, Room 2
ADVANCED HYBRID CARBONS: GLASSY CARBON AND
COMPRESSED GLASSY CARBON
Meng Hu1†, Julong He1†, Zhisheng Zhao1,2†*, Timothy A. Strobel2†, Wentao Hu1, Dongli Yu1,
Hao Sun1, Lingyu Liu1, Zihe Li1, Mengdong Ma1, Yoshio Kono3, Jinfu Shu2,5, Ho-kwang
Mao2,5, Yingwei Fei2, Guoyin Shen3, Yanbin Wang4, Stephen J. Juhl6, Jian Yu Huang1,
Zhongyuan Liu1, Bo Xu1, Yongjun Tian1*
1
State Key Laboratory of Metastable Materials Science and Technology, Yanshan University,
Qinhuangdao 066004, China; 2Geophysical Laboratory, Carnegie Institution of Washington,
Washington, DC 20015, USA; 3High Pressure Collaborative Access Team (HPCAT),
Geophysical Laboratory, Carnegie Institution of Washington, Argonne, IL 60439, USA
4
Center for Advanced Radiation Sources, The University of Chicago, Chicago, Illinois 60637,
USA; 5Center for High Pressure Science and Technology Advanced Research, Shanghai 201203,
China; 6Department of Chemistry, The Pennsylvania State University, University Park, PA
16802, USA; † These authors contributed equally to this work.
Glassy carbon (GC) is a class of nongraphitizing carbon made by firing polymeric precursors such
as phenolic resin or furfuryl alcohol resin in an inert atmosphere. Recent research shows that typeI GC produced at low temperatures mainly consists of randomly distributed curved graphene layer
fragments (1), and type-II GC fabricated at high temperatures can be considered as a carbon-based
65
nanoarchitectured material, consisting of a disordered multilayer graphene matrix encasing
numerous randomly distributed nanosized fullerene-like spheroids (2).
Here we find that this hybrid Type-II GC possesses a number of advantageous properties such as
high strength (> 3 times stainless steel), high volume compression, superelastic (rubber-like)
recovery from large volume deformation (～40% volume reduction), high uniaxial strain (up to
6% strain compared with that of the shape memory alloy), and a pressure-induced variable (zero
or even negative) Poisson's ratio (2). Controlling the concentration, size and shape of fullerenelike spheroids with tailored topological connectivity to graphene layers is expected to yield
exceptional and tunable mechanical properties, similar to mechanical metamaterials, with a
potentially wide range of applications. The discovery of fullerene-like spheroids encased in a
disordered, multi-layer graphene matrix opens a route for the preparation of new forms of carbon
that feature combinations of two or more carbon allotropes. Such combined forms may display
properties superior to the properties of either of the components, and perhaps unique combinations
of tailored mechanical and electronic properties may be obtained.
In addition to the work above, here we also report a kind of novel sp2-sp3 hybridized carbon forms
exhibiting a combination of lightweight, ultrastrong, hard, elastic and conductive properties (3).
This type of carbons, called compressed glassy carbons, are recovered from compressing sp2hybridized glassy carbon at various temperatures, and possess an interpenetrating graphene
network which is formed from buckled graphene sheets that are crosslinked between sp3 nodes.
This network is overall long-range disordered, but with local, short-range order on nanometer
scale. The compressed glassy carbons possess extraordinary specific compressive strength (more
than two-time stronger than those of commonly used carbon fibers, cemented diamond, SiC, and
B4C), high hardness compared with commonly used ceramics, indentation elastic recovery above
70% (obviously higher than common metals and ceramics, and even higher than the shape-memory
alloy, organic rubber, and silica with known excellent elasticity), and conductivity for many
potential applications.
1. P. J. Harris, Crit. Rev. Solid State Mater. Sci. 30, 235 (2005). 2. Z. Zhao et al., Nat. Commun.
6, 6212 (2015). 3. Meng Hu et al., submitted (2016).
Saturday, April 8, 2017, 11:00, Room 2
PHASE TRANSITIONS AND CARBON STABILITY AT HIGH PRESSURE
Vladimir Blank
The discovery of new forms of carbon: fullerenes, nanotubes, graphene and others greatly
expanded the possibilities of synthesis of superhard materials.
Obtaining of bulk carbon alloys with extreme mechanical properties, including hardness and bulk
modulus, comparable or superior to diamond, is the result of the 3-D polymerization of C60.
However, the question of equilibrium p-T diagram of carbon and stability of various shapes at high
pressures remains largely unclear. Thermodynamic evaluation and experimental data indicate a
discrepancy existing p-T diagram and experimental studies. Thus, in a non-hydrostatic
66
compression transition graphite - diamond is observed in the range 17-35 GPa, whereas at p≥40
GPa onions carbon formation. It does not depend on the carbon isotopic composition and initia l
structural state.
ROOM 2: 2D MATERIALS BEYOND GRAPHENE
Saturday, April 8, 2017, 11:30, Room 2
REACTION SYNTHESIS OF 2D BORON NITRIDE NANOPLATELET
AND GRAPHENE NANOPLATELET BY SPARK PLASM SINTERING
FOR BCN FORMATION
Archana Loganathan1, Amit Sharma2, Pranjal Nautiyal1, Satyam Suwas2, Benjamin Boesl1,
Arvind Agarwal1
1
Department of Mechanical and Materials Engineering, Florida International University
Miami, United States; 2Department of Materials Engineering
Indian Institute of Science, Bangalore, India
In the recent days, ternary boron carbon nitride (BCN) system have attracted wide range of
applications because of their excellent mechanical, electrical and lubrication properties. Ternary
BCN system is generally used as thin film or in bulk form. The plausible methods to synthesize
BCN system are chemical vapor deposition, physical vapor deposition, solid-phase pyrolysis,
mechanical alloying, solvothermal reaction and high pressure high temperature technique. In this
study to form the BCN phase, two dimensional (2D) materials namely the boron nitride
nanoplatelets (BNNP) and graphene nanoplatelets (GNP) were used as starting materials. The 2D
materials were mixed uniformly by ball milling. Mixed powders were used for reaction synthesis
by spark plasma sintering (SPS) route. The synthesized compacts were characterized by X-ray
diffraction (XRD), Fourier transform infrared (FT-IR) and high-resolution transmission electron
microscopy (HRTEM) to confirm the BCN phase formation. Further, to unravel the deformation
mechanism in the synthesized BCN phase, high load in-situ indentation was studied in the
compacts.
Saturday, April 8, 2017, 12:00, Room 2
IMAGING ELECTRONIC STRUCTURE OF SMART LOW
DIMENSIONAL MATERIALS BY NANOARPES: GRAPHENE, HBN,
MOS2 AMONG OTHERS
Maria C. Asensio
Synchrotron SOLEIL and UNiversité Paris-Saclay
Orme des Merisiers - Saint AubinBP 48 - 91192 - GIF SUR YVETTE Cedex, FRANCE
In the last few decades, we have witnessed a remarkable progress in nanosciences and
nanotechnologies, which has required the development of powerful and innovative microscopic
67
and spectroscopic tools. This is particularly the case of k-nanoscope or NanoARPES (Nano Angle
Resolved Photoelectron Spectroscopy), a cutting-edge technique able to determine the momentum
and spatial resolved electronic structure of advances materials at the nano- and meso-scale. The
main goal in this field is to disclose the implications of heterogeneities and confinement on the
valence band electronic states typically present close to the Fermi level, with not more than 15-20
eV of binding energy. This objective is rather relevant as those electronic states are directly
responsible for the chemical bonds, reactivity, electrical transport as well as the thermal, magnetic
and mechanical properties of matter.
Figure 1: This Real-space image and nano-ARPES electronic band dispersion of single- and multi-layer graphene
films on SiO2 substrate. Left panel, scheme of the NanoARPES apparatus, middle panel Nano-ARPES data recorded
at the “A” position of the image (left panel). The image obtained with the k-nanoscope (right panel) shows the intensity
of the states closed by the rectangular box indicated in the middle panel.
In this presentation, the more relevant results of the recently built ANTARES microscope beamline
at the synchrotron SOLEIL will be disclosed. In particular, nanoARPES findings describing the
electronic band structure of mono-atomic thick exfoliated graphene on SiO 2 substrates (see figure
1) and polycrystalline monolayer graphene films grown on copper substrates by chemical vapor
deposition will be presented [1]. Bearing in mind that the description of collective electronic
excitations is essential for many open issues in graphene physics, NanoARPES experiments with
high energy, momentum and lateral resolution have been carried out mapping the lateral
dependence of relevant features like gap-size, doping, effective mass, Fermi velocity and phonon
coupling among other relevant properties. This fine electronic description has been essential to
resolve key issues on monolayer, bilayer and multilayer graphene nanostructures as well as 2D
heterostructures of MoS2, hBN and graphene [2-12].
[1] J. Avila et al., Nature Sci. Rep. 3 (2013) 2438, DOI: 10.1038/srep02439. [2] L. I. Johansson et al., Sci. Rep. 4
(2014) 4157, DOI: 10.1038/srep041 and I, Razado-Colambo et al., Nature Sci. Rep. 6, (2016) 27261. [3] L. Brown et
al., Nano Letters, 14 (2014) 5706–5711. [4] H. Coy Diaz et al., Nano Letters, 15 (2015) 1135–1140 [5] C. Chen et al.,
Nature Communications, 6 (2015) 8585. [6] H. Henck et al., Appl. Phys. Lett., 107 (2015) 231602. [7] J. Krieg et al.,
Nano Letters, 16 (2016) 4001-4007. [8] D. Pierucci et al., Nano Letters, 16 (2016) 4045-406. [9] G. Bian et al., 2D
Materials, 3 (2016) 021009. [10] J. Arango et al., Nature Sci. Rep., 6 (2016) 29493. [11] J. Dabrowski at al., Nature
Sci. Rep., 6 (2016) 31639. [12] Y. Ma et al., Nature Communication (2017) in press.
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ROOM 1+2: CORRELATED ELECTRON SYSTEMS AND
THERMOELECTRIC MATERIALS AT HIGH PRESSURES
Saturday, April 8, 2017, 14:00, Room 1+2
HIGH PRESSURE STRUCTURAL AND RESISTIVITY MEASUREMENTS
AROUND MAGNETIC QUANTUM CRITICAL POINTS
E. Pugh
School of Physical Sciences, University of Kent, Canterbury, UK
Strong electron correlations can produce new quantum states which cannot be explained by
traditional theories of matter such as Fermi liquid theory. High pressure is a versatile tuning
parameter which can sensitively change the electron correlations in materials. It has been found
that a rich discovery arena for new quantum ordered states has been in systems which are on the
border of long range magnetic order. Pressure can be used to “push” materials into new quantum
states in a controlled way by supressing the magnetic ordering temperature and driving the material
to a quantum critical point. In particular we have been investigating the inter-relationship between
structure, magnetic and electronic properties in a number of heavy Fermion d and f-metal
ferromagnets and anti-ferromagnets in high-purity samples. We have used a combination of low
noise resistivity experiments and powder synchrotron x-ray diffraction experiments performed at
temperatures down to 15 mK and at high pressures to 20 GPa in diamond anvil cells to investigate
the subtle changes in structure, properties and quantum states that occur. The experimental
arrangements will be presented and results discussed in relation to the properties of the materials.
Saturday, April 8, 2017, 14:30, Room 1+2
RIXS STUDY OF ELECTRON STRONGLY CORRELATED SYSTEMS AT
HIGH PRESSURE
Yang Ding
Center for High Pressure Science and Technology Advanced Research,Beijing, 100094, China
Resonant inelastic scattering (RIXS) is an emergent powerful and unique probe to study the
electronic structures, especially for high-pressure conditions. It could penetrate the pressure cells
to measure the low-energy elementary excitations, such phonon, magnon, orbiton, charge transfer,
occurring in the valence band. These excitations are crucial for understanding the electronic
structure of electron strongly correlated systems. In this presentation, we will introduce our
recent.direct RIXS study of iridate Sir3Ir2O7 using Ir L3-edge and indirect RIXS study of cuprate
Bi2212 using Cu K-edge.
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Saturday, April 8, 2017, 15:00, Room 1+2
CRYSTAL STRUCTURE AND THERMOELECTRIC PROPERTIES OF
HALF-HEUSLER ALLOYS AT HIGH PRESSURES
Jason Baker1, Ravhi Kumar1, Changyong Park2, Curtis Kenney-Benson2, Andrew Cornelius1
and Nenad Velisavljevic3
1
HiPSEC and Department of Physics, University of Nevada, Las Vegas, 4505 S. Maryland
Parkway, Las Vegas, NV, 89154; 2HPCAT, Geophysical Laboratory, Carnegie Institution of
Washington, 9700 South Cass Ave., 434E, Argonne, IL, 60439; 3Shock and Detonation Physics
Group, Los Alamos National Laboratory, Los Alamos, NM, 87545
We have studied the high-pressure electrical and thermal transport behavior of TiNiSn, TiCoSb
and ZrCoSb half-Heusler compounds up to 5 GPa using a specialized cell assembly for use with
the Paris-Edinburgh Press at the Sector 16 BMB of High-Pressure Collaborative Access Team
(HPCAT) at the Advanced Photon Source at Argonne National Laboratory. All three compounds
show a positive trend in their thermal and electrical properties as pressure is increased.
Additionally, we have performed high-pressure angle-dispersive powder X-ray diffraction
experiments on these materials up to a maximum pressure of 120 GPa using a diamond anvil cell.
A phase transformation was observed in TiNiSn near 35 GPa while TiCoSb and ZrCoSb remain
stable to the maximum pressure achieved in our experiments for these compounds. The
experimental set-up and results of these experiments will be discussed in detail.
Saturday, April 8, 2017, 16:00, Room 1+2
STRUCTURAL EVALUATIONS OF PRESSURE-INDUCED
SUPERCONDUCTING HYDROGEN-ENRICHED SYSTEM
Lin Wang
Center for High Pressure Science and Technology Advanced Research, 1690 Cailun Rd, Pudong
District, Shanghai 201203, P.R.China
Ashcroft suggested that metallic hydrogen would be a superconductor at high pressures with a Tc
around room temperature [1], and subsequently predicted that hydrogen-rich metallic compounds
might also be superconducting at high pressures [2]. These have made hydrogen-enriched systems
a hot topic in high pressure research field. H2S and PH3 have recently received a great deal of
interest due to the record high superconducting temperatures of up to 203 K observed on strong
compression of dihydrogen sulfide (H 2S) [3, 4]. However, the evaluations of phase, composition,
and structure have not been well studied. In this talk, I will be focusing on the studies of pressureinduced structural evaluations of these systems using a variety of measurements. The pressureinduced decomposition will be discussed [5,6].
[1] N. W. Ashcroft, Phys. Rev. Lett. 21, 1748 (1968). [2] N. W. Ashcroft, Phys. Rev. Lett. 92, 187002 (2004). [3]A. P.
Drozdov,M. I. Eremets, I. A. Troyan, V. Ksenofontov, and S. I. Shylin, Nature (London) 525, 73 (2015). [4] A. P. Drozdov,M. I.
Eremets, I. A. Troyan, Superconductivity above 100 K in PH3 at high pressures, arXiv:1508.06224. [5] Yinwei Li, Lin Wang,
Hanyu Liu, Yunwei Zhang, Jian Hao, Chris J Pickard, Joseph R Nelson, Richard J Needs, Wentao Li, Yanwei Huang, Ion Errea,
70
Matteo Calandra, Francesco Mauri, Yanming Ma, Physical Review B 93 (2), 020103 2016. [6] Ye Yuan, Guangtao Liu, Lin
Wang, in preparation.
Layered superconductors and related functional materials
Saturday, April 8, 2017, 16:30, Room 1 and 2
ELECTRONIC STRUCTURE OF ELECTRON AND HOLE DOPED SPINORBIT MOTT INSULATORS, AND OF XMR MATERIALS
Dan Dessau
University of Colorado, Boulder, [email protected]
I will discuss recent ARPES measurements of two classes of materials in which the strong spinorbit interactions play a key role. 1) Layered iridates, especially those doped away from the J=1/2
Mott insulating state with both electrons and holes, and 2) the Extreme Magnetoresistance (XMR)
materials LaBi and LaSb. In the iridates we show the asymmetrical electronic structure evolution
away from the parent Mott insulator, and discuss the relevance of a ubiquitous momentum transfer
(\pi, \pi) connecting the dynamically inequivalent parts of the electronic structure near the Fermi
level. In LaBi and LaSb we address the question whether the XMR effect may be directly linked
to topological physics. We resolve the orbital contributions to the near-E_F electronic states,
showing the clear band inversion and topological surface state in LaBi. For LaSb the bands are at
the verge of being inverted, i.e. it is very close to a quantum phase transition.
ROOM 1+2: PLENARY
Saturday, April 8, 2017, 17:00, Room 1 and 2
2D NANOSTRUCTURES: AN EMERGING PARADIGM IN MATERIALS
SCIENCE AND DEVICE PHYSICS
G.P. Das
Department of Materials Science, Indian Association for the Cultivation of Science, Jadavpur,
Kolkata-700032
The unique physical and chemical properties of quantum dots, quantum wires and multilayers
originate from the quantum confinement effect that manifests at lower than three dimension. In
particular, the discovery of graphene and its unique set of physical and chemical properties, has
inspired the advent of a class of layered two-dimensional (2D) nanostructures, also known as van
der Waals materials. This has led to the emergence of a new platform to realize quantum
engineered materials for innovative devices and novel applications. In this talk, I shall give an
overview of this emerging field of 2D nanostructures, with some specific applications in materials
science and device physics. More recently, there is an increasing awareness for constructing database on 2D and quasi-2D materials, which will also be discussed.
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POSTER PRESENTATION
ROOM-TEMPERATURE NANOSECOND SPIN RELAXATION IN FEWLAYER WTE2 AND MOTE2
Qisheng Wang,1 Jie Li,2 Jean Besbas,1 Chuang-Han Hsu,3,4 Tay-Rong Chang,5 Hsin Lin,3,4
Haixin Chang2 and Hyunsoo Yang1,3,*
1
Department of Electrical and Computer Engineering, and NUSNNI-NanoCore, National
University of Singapore, 117576 Singapore; 2Center for Joining and Electronic Packaging, State
Key Laboratory of Material Processing and Die & Mould Technology, School of Materials
Science and Engineering, Huazhong University of Science and Technology, Wuhan 430074,
China; 3Centre for Advanced 2D Materials, National University of Singapore, 6 Science Drive 2,
117546, Singapore; 4Department of Physics, 2 Science Drive 2, 117546, Singapore
5Department of Physics, National Tsing Hua University, Hsinchu 30013, Taiwan
The Weyl semimetal1,2 WTe2 and MoTe2 are promising to generate large charge-to-spin current
conversion as they possess topologically-protected spin-polarized states3,4 and can carry the
tremendous current density5. Further, the intrinsic noncentrosymmetry of WTe2 and MoTe2
induces a unique property of crystal symmetry-controlled spin-orbit torques.6 An important
question to be answered for developing spintronic devices is how spins relax in WTe2 and MoTe2.
Here, we observe an extremely long spin lifetime (1.2 ns) at room-temperature in chemical vapor
deposition (CVD)-grown WTe2 and MoTe2 thin films using time-resolved Kerr rotation (TRKR)
spectroscopy, which is three orders of magnitude longer than GaAs and Bi2Se3 (a 3D topological
insulator). Supported by transient reflectivity spectroscopy and ab initio calculation, we identify a
mechanism of long-lived spin polarization resulting from a slow phonon-assisted recombination
of electron-hole pairs, and suppression of backscattering required by time-reversal and lattice
symmetry operation. In addition, we find the spin polarization is firmly pinned along the strong
internal out-of-plane magnetic field (~346 T) induced by the large spin splitting (~40 meV). Our
work provides an insight into the physical origin of long-lived spin polarization in Weyl
semimetals which could be used to transport spins in a long distance or manipulate spins for a long
time at room temperature.
Figure 1. Room-temperature long-lived spin lifetime in few-layer Weyl semimetals WTe2. a, TRKR
traces under excitation of σ+ and σ- pump. The Kerr rotation changes the sign when the helicity of pump
pulse is reversed, indicating the Kerr rotation arises from optically induced spin polarization. b, Schematic
diagram of WTe2 band structure along Γ-X. The momentum separation between the bottom of the
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conduction band and the top of the valence band obstructs the recombination of electron-hole pairs.
Furthermore, the back-scattering between kx to −kx is forbidden due to time-reversal symmetry and lattice
symmetry (σzx and c2z) operation. The horizontal dashed line shows the position of the Fermi level (ε F).
<Se> and <Se> denote spin-up and spin-down polarization of electrons, respectively, while <Sh> and
<Sh> label spin-up and spin-down polarization of holes, respectively.
References
[1] Soluyanov, A. A., Gresch, D., Wang, Z., Wu, Q., Troyer, M., Dai, X., et al. Type-II Weyl semimetals. Nature 527,
495-498 (2015). [2] Sun, Y., Wu, S.-C., Ali, M. N., Felser, C., Yan, B. Prediction of Weyl semimetal in orthorhombic
MoTe2. Phys. Rev. B 92, 161107 (2015). [3] Chang, T.-R., Xu, S.-Y., Chang, G., Lee, C.-C., Huang, S.-M., Wang, B.,
et al. Prediction of an arc-tunable Weyl Fermion metallic state in Mo xW1- xTe2. Nature Commun. 7, 10639 (2016). [4]
Jiang, J., Tang, F., Pan, X., Liu, H., Niu, X., Wang, Y., et al. Signature of strong spin-orbital coupling in the large
nonsaturating magnetoresistance material WTe2. Phys. Rev. Lett. 115, 166601 (2015). [5] Mleczko, M. J. et al. High
current density and low thermal conductivity of atomically thin semimetallic WTe 2. ACS Nano 10, 7507-7514 (2016).
[6] MacNeill, D., Stiehl, G. M., Guimaraes, M. H. D., Buhrman, R. A., Park, J., Ralph, D. C., Control of spin -orbit
torques through crystal symmetry in WTe2/ferromagnet bilayers. Nature Phys. Doi:10.1038/nphys3933 (2016).
METALLIZATION OF ERBIUM AND YTTRIUM TRIHYDRIDES UNDER
HIGH PRESSURE
M.A. Kuzovnikov1,3 , M.I. Eremets2, A.P. Drozdov2, S. Besedin2, M.Tkacz1
1
Institute of Physical Chemistry PAS, Kasprzaka 44/52, 01-224 Warsaw, Poland; 2Max-Planck
Institut fur Chemie, Hahn-Meitner Weg 1, 55128 Mainz, Germany; 3Institute of Solid State
Physics RAS, Chernogolovka, Moscow District, 2 Academician Ossipyan str., 142432 Russia
Hydrogen-rich materials attracted great attention due to
their interesting properties for promising applications.
Spectacular demonstration of unusual optical properties
of yttrium trihydride by Dutch group [1] have triggered
a number of different studies of the physical properties
of the whole family of rare-earth hydrides. Recently
hydrogen-rich materials were considered as a possible
effective route to metallic hydrogen [2]. There are also
theoretical predictions on the superconductivity of a
number of trihydrides of rare-earth metals under highpressure [3].
Here we present the electrical resistivity measurements
on yttrium and erbium trihydrides, focused on the
possible metallization and eventual superconductivity
induced by high-pressure and predicted by theory. We
performed the measurements of electrical resistance in a
diamond anvil cell at pressures reaching megabar range
at temperature down to 4 Kelvin. We measured the
Figure 1 Temperature dependence of
electrical resistivity at various pressures for resistivity as a function of temperature at fixed pressures
as shown in Fig. 1.
erbium trihydride.
73
A negative temperature dependence of the resistivity, characteristic of a nonmetal behavior, was
observed at pressure below 45 GPa, and a positive metal-like dependence was observed at pressure
above 70 GPa. No superconductivity was detected down to 4 K. Similar results were obtained for
yttrium trihydride for pressure as high as 2 Megabar.
[1] Huiberts, J.N.; Griessen, R.; Rector, J.H.; Wijngaarden, R.J.; Dekker, J.P.; De Groot, D.G.; Koeman, N.J. Nature 1996, 380,
231. [1] Ashcroft, N.W. Phys. Rev. Lett. 2004, 92, 187002. [2] Kim, D.Y.; Scheicher, R.H.; Mao, H.K.; Kang, T.W.; Ahuja, R.
Proc. Nat. Acad. Sci. 2010, 107, 2793.
INTRODUCTION OF AN EXPERIMENTAL STATION FOR HIGHPRESSURE AND HIGH-TEMPERATURE IN SITU X-RAY
OBSERVATION WITH A LARGE-VOLUME PRESS IN A DAMPING
WIGGLER BEAM LINE IN PETRA-III EXTENSION, DESY
Tomoo Katsura1, Norimasa Nishiyama2, Stefan Sonntag2, Eleonora Kulik1,2, Norbert Gaida3,
Wolfgang Drube2 and Astrid Holzheid3
1: University of Bayreuth; 2: DESY; 3: University of Kiel
PETRA-III is one of the most brilliant synchrotron radiation facilities in the world. In the PETRAIII Extension project, 10 new beam lines are added, and the beam line from a damping wiggler,
P61.2, is dedicated to high-pressure and high-temperature in situ X-ray observation experiment in
a large-volume press. The damping wiggler emits highly brilliant white X-rays of 10^11 to 10^12
photons/sec/0.1%b.w. in the energy range to 120 keV.
A 6-axis multi-anvil press, whose maximum press load is equivalent to a 15-MN DIA-type multianvil press, was installed in September 2015. This apparatus has two compressional modes,
namely 6-8 and 6-6 modes. The 6-8 mode will be used to generate relatively high pressures in
static experiments to study phase relations, material synthesis and measurement of thermoelastic
properties. This press will allow generating pressure up to 35 GPa using carbide anvils and 50 GPa
using sintered diamond anvils. The 6-6 mode will be used to conduct high-pressure deformation
experiment because of independent motions of 6 pistons. So far, we have confirmed generation of
22 and 6 GPa in the 6-8 and 6-6 modes.
Since highly brilliant white X-rays will be supplied, energy dispersive X-ray diffraction will be
conducted in the beginning. We plan that the experimental station will be equipped with two sets
of a solid-state detector and multi-channel analyzer. One purpose for this twin detector system is
that diffraction patterns of a sample and pressure marker with different diffraction angles in one
run. Small diffraction angles should be useful to analyze phases present in samples due to the better
peak resolution, whereas large diffraction angles should be useful to obtain precise pressure values
because many diffraction peaks of pressure markers can be observed. Another purpose is to take
diffraction patterns of a sample in different directions for stress analysis.
In the future, we will introduce a Laue monochrometer for angle-dispersive X-ray diffraction for
high resolution stress analysis and determination of equations of state of minerals.
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HIGH-PRESSURE PHASE TRANSITION BEHAVIORS OF Nd:NaY(WO4)2
Hang Cui, Hongyang Zhu, Guangyan Fu, and Qiliang Cui*
College of physics and State Key Laboratory of Superhard Materials, Jilin University,
Changchun 130012, P. R. China
The single crystals Nd:NaY(WO4)2 have been grown by Czochralski method. High-pressure
behaviors of Nd:NaY(WO4)2 were investigated by in situ high-pressure synchrotron angledispersive X-ray diffraction and Raman scattering up to ～32 GPa in diamond anvil cells at room
temperature. The experiments indicate that Nd:NaY(WO4)2 undergoes phase transition from
tetragonal (I41/a) into monoclinic (P2/m) at about 9.4 GPa, with the volume collapse about
3.76%.The Nd:NaY(WO4)2 transforms into an amorphous state at pressure higher than 31.1 GPa.
TOWARDS CONTROLLING THE OCTAHEDRON DISTORTION OF
TRANSITION METAL OXIDES
Changyoung Kim
Center for Correlated Electron Systems, Institute for Basic Science, Seoul 151-742, Korea
Department of Physics and Astronomy, Seoul National University, Seoul 151-747, Korea
MO6 octahedron is a building block of many transition metal oxides (TMOs). MO6 states
comprises the electronic states near the Fermi energy and thus dominantly determines the
electronic properties. These MO6 octahedra in TMOs are quite often found to be rotated. Such
octahedron rotation is found to greatly affect the electronic structure, causing novel phenomena
such as metal insulator transition. Controlling the octahedron rotation would be an important issue
in fundamental science as well as application point of views.
For such reason, there have been efforts to control the distortion and thus the physical properties
of TMOs. In this presentation, we will try to convince that octahedron rotation can be achieved
through application of an electric field by using the Sr2RuO4 surface state as an example. The RuO6
octahedra in the surface layer of Sr2RuO4 are known to be rotated. By using alkali metal dosing
method and angle resolved photoemission, we show that we can control the rotation of the surface
RuO6 octahedra. We find the RuO6 octahedra rotation angle decreases as K is dosed on the surface
of Sr2RuO4, resulting in disappearance of the folded bands. We also investigated the phenomenon
by using the low energy electron diffraction and provide a direct evidence for the reduction in the
rotation angle. The origin of the reduced octahedra rotation will be discussed in conjunction with
density functional calculation study.
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HIGH-PRESSURE TOLERANCE OF TURNIP LEAF SEEDS OBSERVED
USING WATER AS A PRESSURE MEDIUM
Shu Nagano1*, Shinsuke Matsuda1, Yoshihisa Mori1, Rachael Hazael2, Filip Meersman3, Paul
F. McMillan2, Simon Galas4, Naurang L. Saini5 and Fumihisa Ono6
1
Department of Applied Science, Okayama University of Science; 2Department of Chemistry,
UCL; 3Department of Chemistry, University of Antwerp; 4 Faculte Pharmacie, Universite
Montpellier; 5Dipartmento di Fisica, Universite di Roma “La Sapienza”; 6Okayama University
of Science
We showed, using fluorinert as a pressure medium, that seeds of a typical winter vegetable, Turnip
leaf (Brassica rapa var. perviridis) have strong tolerance to high-hydrostatic pressure of several
GPa-order. We extended these experiments to a more naturally existing environmental condition,
namely, using pure water as the high-pressure medium. Only one in 14 seeds exposed to 1 GPa for
15 minutes germinated to the length of a few mm. But, it did not grow further and died in 14 days.
After exposure to 2 GPa, on the other hand, the survival rate increased to 28 %, and then, decreased
to 21 % after exposure to 5.5 GPa. This rate at 5.5 GPa was much lower than that of 58% observed
formally by using fluorinert as the pressure medium. The pressure of 1 GPa, where very few
survival was observed, is just below the freezing point of water into the ice VI phase. The present
result could be an evidence for the interaction between the phase transition of water and the life of
plant seeds.
SYNTHESIS OF BORON NITRIDE NANOTUBES REINFORCED
ALUMINUM COMPOSITES BY ROLL-BONDING TECHNIQUE
Melania Antillon, Pranjal Nautiyal, Laura Reyes, Arvind Agarwal
Department of Mechanical and Materials Engineering, Florida International University, Miami,
Fl, 33199
Due to their low density (~1.4 g/cm3), exceptional mechanical properties (elastic modulus of up to
1.3 TPa and strength of 61 GPa), and great oxidation resistance (~950°C), Boron Nitride
Nanotubes (BNNTs) have become a promising structural reinforcement for aluminum (Al) matrix
composites. The reduced weight and increased strength observed in Al-BNNT composites renders
them ideal for automotive and aerospace applications. By adding BNNTs to an aluminum matrix,
lighter and stronger vehicles can be achieved for an increased fuel efficiency and tremendous
energy savings. However, few Al-BNNT composites have been successfully developed due to the
severe challenges posed by BNNT dispersion. In this study, ultra-long BNNTs (100-200 µm) are
dispersed in water using sodium dodecyl surfactant and sprayed onto the surface of aluminum foil.
Four Al foil layers and three intermediate layers of BNNTs are stacked together, hot pressed,
rolled, and annealed to make Al-BNNT composites of 0, 0.022, 0.045, and 0.050 weight percent
BNNT. The composites are evaluated in terms of tensile strength and dispersion of BNNTs in the
aluminum matrix. Al-0.045BNNT exhibits the greatest tensile strength of 56 MPa, a 40% increase
in strength from pure aluminum (~40 MPa). A uniform distribution of BNNTs is seen across the
delaminated surface with BNNTs protruding from the aluminum matrix, indicating good
dispersion and embedment of BNNTs in aluminum. The strengthening mechanisms observed
include: effective load transfer and clustering of BNNTs.
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STABILITY OF NUMEROUS NOVEL POTASSIUM CHLORIDES AT
HIGH PRESSURE
Weiwei Zhang1, 2, *, Artem R. Oganov2-5, *, Qiang Zhu2, Sergey Lobanov6, 7, Elissaios Stavrou6,
Alexander F. Goncharov6, 8, 9
1
Department of Applied Physics, China Agricultural University, Beijing, 100080, China;
Department of Geosciences, Center for Materials by Design, and Institute for Advanced
Computational Science, State University of New York, Stony Brook, New York 11794-2100, USA;
3
Skolkovo Institute of Science and Technology, Skolkovo Innovation Center, 5 Nobel St., Moscow
143026, Russia; 4Moscow Institute of Physics and Technology, 9 Institutskiy Lane, Dolgoprudny
city, Moscow Region 141700, Russia; 5Northwestern Polytechnical University, Xi’an 710072,
China; 6Geophysical Laboratory, Carnegie Institution of Washington, 5251 Broad Branch Road,
Washington, D.C. 20015, USA; 7V.S. Sobolev Institute of Geology and Mineralogy, SB RAS, 3
Pr. Ac. Koptyga, Novosibirsk 630090, Russia; 8Key Laboratory of Materials Physics, Institute of
Solid State Physics, CAS, Hefei, 230031, China; 9University of Science and Technology of
China, Hefei, 230026, China;
*These authors contributed equally to this work.
2
K-Cl is a seeming simple system. As we know, only one compound, KCl, could exist between K
and Cl according to the charge balance rule. However, we predict by USPEX that the pressure
phase diagram is extremely complex, with new thermodynamically stable compounds K3Cl, K2Cl,
K3Cl2, K4Cl3, K5Cl4, K3Cl5, KCl3 and KCl7. We have synthesized cubic Pm3n -KCl3 at 40-70 GPa

and trigonal P 3 c1 -KCl3 at 20-40 GPa in a laser-heated diamond anvil cell (DAC) at temperature
exceeding 2000 K from KCl and Cl2. These phases have been identified using in situ combined
synchrotron X-ray diffraction and Raman spectroscopy measurements. Upon unloading to 10 GPa,

P 3 c1 -KCl3 transforms to a yet unknown structure before final decomposition to KCl and Cl2 at
near-ambient conditions.
Figure 1. Pressure-composition phase
diagram of the K-Cl system.
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YIELD STRENGTH OF NANO NICKEL: PROBING THE LOWER SIZE
LIMIT OF HALL-PETCH EFFECT
Xiaoling Zhou
Center for High Pressure Science and Technology Advanced Research, China
Materials’ strength is closely related to its plastic deformation behavior as well-known Hall-Petch
/ inverse Hall-Petch effect. It’s believed that a turnover exists as the yield strength of materials
increases with its decreased grain size when it goes down to typically 10 nm. Here we report an
observation in which the Hall-Petch effect in nickel can be extended to 3 nm by using the high
pressure radial X-ray diffraction techniques. We infer that the increased grain boundary
dislocations in fine nano grains may supplement and finally substitute the role of grain interior
dislocations played in traditional strengthening mechanisms, inhibiting the softening of materials.
Our results are consistent with our previous observations about the dislocation activity and grain
rotation in nano nickel down to 3 nm, uncovering the plastic deformation puzzle and also providing
new possibilities to obtain high strength materials.
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