Designing Materials to Revolutionize
and Engineer our Future (DMREF)
John Schlueter
Program Manager
DMR-DMREF
In Pursuit of Computationally-led and
Data-driven Materials Research
1988
COTA:
Advanced
Materials by
Design
1989
NRC: Materials
Science &
Engineering
for the 1990s
2001
1995
1997
ONR:
Computational
Materials
Engineering Grand
Challenge Program
DOE: Advanced
Strategic
Computing
Initiative
1999
2011
AFOSR-MEANS
2004
ONR-D3D
DARPA-AIM
2008
NRC-ICME
2010
DOE-CMS&C
MGI
To help buisinesses discover, develop, and deploy
new materials twice as fast at a fraction of the cost.
Adapted from T. Pollock, July 2011
Deployment
Manufacturing
Certification
System Design
Optimization
Development
Discovery
Discovery to Deployment
NSF
Mathematics -> Chemistry -> Materials -> Engineering
Applied funding
Industrial Partner
I-corps
SBIR
Federal MGI Partners
Goals of the MGI
• Leading a culture shift in materials research to encourage an integrated
team approach.
• Integrating experiment, computation, and theory.
• Making digital data accessible and useful.
• Creating a world-class materials workforce that is trained for careers in
academia or industry.
Whitepaper
www.whitehouse.gov/mgi
5-year Highlights
Strategic Plan
www.mgi.gov
MGI Fifth Anniversary
White House - August 2, 2016
The First Five Years of the Materials Genome Initiative:
Accomplishments and Technical Highlights
The Materials Genome Initiative (MGI) has sparked a paradigm shift in the way that materials are discovered,
developed, and deployed. By emphasizing computationally-led and data-driven research, MGI is accelerating
the pace at which fundamental discoveries are made and transitioned to American manufacturing.
https://mgi.nist.gov/sites/default/files/uploads/mgi-accomplishments-at-5-years-august-2016.pdf
https://obamawhitehouse.archives.gov/blog/2016/08/01/materials-genome-initiative-first-five-years
Designing Materials to Revolutionize and
Engineer our Future (DMREF)
NSF’s Response to and participation in the
Materials Genome Initiative
NSF is interested in activities that accelerate materials discovery
and development by building the fundamental knowledge base
needed to progress towards designing and making materials with
specific and desired functions or properties from first principles.
The DMREF goal is to control material properties through design:
this is to be accomplished by understanding the interrelationships
of composition, processing, structure, properties, performance,
and process control.
Supporting NSF Directorates
Directorate of Mathematical and Physical Sciences (MPS)
Chemistry (CHE)
Materials Research (DMR)
Mathematical Sciences (DMS)
Directorate of Engineering (ENG)
Civil, Mechanical, Manufacturing Innovation (CMMI)
Electrical, Communication & Cyber Systems (ECCS)
Chemical Bioengineering, Environmental and Transport Systems (CBET)
Directorate of Computer & Information Science & Engineering (CISE)
Advanced Cyberinfrastructure (ACI)
Computing and Communication Foundations (CCF)
Computer and Network Systems (CNS)
Information & Intelligent Systems (IIS)
DMREF Management Team
CISE
MPS
ENG
Almadena
Chtchelkanova
CCF
Rajiv
Ramnath
ACI
Pedro
Embid
DMS
Victor
Roytburd
DMS
Alexis
Lewis
CMMI
Bob
McCabe
CBET
Sylvia
Spengler
IIS
Ralph
Wachter
CNS
John
Schlueter
DMR
Suk-Wah
Tam-Chang
CHE
Sue
Dexheimer
DMR
Dimitris
Pavlidis
ECCS
DMREF Scope
• Covers all material classes
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Electronic
Photonic
Molecular
Biomaterials
Polymers
Magnetic
Ceramic
Metals
Alloys
Catalytic
Energy
Composites
Nano
• Proposals from multidisciplinary teams
Chemistry
Physics
Computer Science
Engineering
Materials Science
Mathematics
• It’s not the Material, it is the Philosophy
FY17 DMREF Solicitation
NSF Solicitation 16-613
Submission Window Dates: January 3 - 17, 2017
Three- or four-year awards totaling $750,000 – 1,600,000
Typically 2-5 person teams
Estimated number of awards: 20 to 25
Total anticipated funds: $29.4M (FY17)
265 projects reviewed in 14 panels
11
Traditional Research Progression
Traditional research often makes new materials, measures
their properties, computationally models the system, and
then publishes the result.
Synthesis
Measurement
Theory
The above process is linear, not iterative
The “Iterative Feedback Loop”
In all DMREF proposals, theory, computation and
experiment must guide one another in an iterative loop.
Deployment
Synthesis
Theory
Experiment
“Closing the loop” must advance or accelerate
materials design.
What materials design or development problems can be solved with a combined
experimental, theoretical and computational approach?
What new tools do I need to develop?
Open Access to Data and Codes
• All NSF proposals must have a data
management plan; this is not likely to
suffice for DMREF proposals.
• Data and codes must be not only available,
but accessible, ideally by researchers
whom you will not meet.
• Support for software engineers, database
programmers, or other individuals is
allowable in DMREF budgets.
Data and codes must be accessible to the broad materials community.
Many databases and repositories exist for materials data and codes..
It is anticipated some proposals to create new ones as well.
Training the Next Generation
Workforce
• How will students associated with the project be trained in a
multidisciplinary manner consistent with the philosophy of
MGI?
• What educational outreach activities will be pursued to engage
K-12 (or other) students?
• How will the exciting technological aspects of the project be
conveyed to the public?
• How will the team work together to achieve the Education and
Outreach goals?
Merit Review Criteria
• Intellectual Merit:
– The Intellectual Merit criterion encompasses the potential to advance knowledge
• Broader Impacts:
– The Broader Impacts criterion encompasses the potential to benefit society and
contribute to the achievement of specific, desired societal outcomes
The following elements should be considered in the review:
1. What is the potential for the proposed activity to:
– advance knowledge and understanding within its own field or across different fields
(Intellectual Merit); and
– benefit society or advance desired societal outcomes (Broader Impacts)?
2. To what extent do the proposed activities suggest and explore creative, original, or
potentially transformative concepts?
3. Is the plan for carrying out the proposed activities well-reasoned, well-organized, and
based on a sound rationale? Does the plan incorporate a mechanism to assess success?
4. How well qualified is the individual, team, or institution to conduct the proposed
activities?
5. Are there adequate resources available to the PI (either at the home institution or
through collaborations) to carry out the proposed activities?
Additional DMREF Review Criteria
Does the proposed work:
• accelerate materials discovery and development by building the fundamental knowledge
base needed to progress toward designing and making materials with specific, desired
functions or properties?
• use collaborative processes with iterative feedback between tasks?
• lead to significant advances in all components of the project, including materials
synthesis / growth / processing, materials characterization / testing, and theory /
computation / simulations?
• Provide training for the next generation of scientists and engineers, educated in a
multidisciplinary, integrated experimental and computational approach to materials
research?
• Does the proposed work provide access to its outputs, including publications, software,
codes, samples, and publications?
For Renewal proposals, also evaluate:
• Progress made during previous award.
• Plan for advancing materials discovery and development along the Materials
Development Continuum.
NSF’s Big Ideas
Proposals that align with NSF’s Big Ideas are
encouraged, but not required.
Harnessing Data
Understanding the
Rules of Life
Shaping the New Human
Technology Frontier
Navigating the
New Arctic
Quantum Leap
Windows on the
Universe
https://www.nsf.gov/about/congress/reports/nsf_big_ideas.pdf
If submitting a DMREF proposal…
• Next competition is scheduled for January 2019.
• Indicate primary division with which most closely aligned.
• Management Team makes final decision of ownership.
• Secondary divisions may be chosen.
• Must be collaborative.
• Minimum of 2 PIs (3-5 typical).
• Single- or multi-institution.
• An individual can be a PI on only one DMREF proposal per
window.
• GOALI proposals may be submitted.
• Must submit a cumulative list of COIs for all PIs.
• Encouraged to recommended referees.
• Contact a DMREF program manager.
DMREF Condensed Matter Physics
• Graphene Based Origami and Kirigami Metamaterials (McEuen, Cohen, Bowick,
Nelson) Cornell, Syracuse, Harvard
• Search for Magneto-electronic Behavior in Complex Fluoride-based Interfaces
(Romero, Cen, Lederman) WV U.
• Designing, Understanding and Functionalizing Novel Superconductors and Magnetic
Devices (Uemura, Dai, Kotliar, Ni, Kim) Columbia, Rice, Rutgers, UCLA, Harvard
• Discovering Insulating Topological Insulators (Pickett, Subramanian, Dessau,
Ramirez, Siegrist) U. CA-Davis, OR St. U., U. CO-Boulder, U. CA-Santa Barbara, FL
St. U.
• Emergent Functionalities in 3D/5D Multinary Chalcogenides and Oxides (Vanderbilt,
Cheong, Haule, Loruiljom, Musfeldt) Rutgers U., U. TN
• Antiperovskite Interfaces for Materials Design (Eom Chen, Pan, Rzchowski, Tsymbal)
U. WI-Madison, Penn. State, U. CA-Irvine
• Accelerated Discovery of Chalcogenides for Enhanced Functionality in
Magnetotransport, Multiorbital Superconductivity, and Topological Applications
(Trivedi, Madhavan, Chatterjee, Morosan) Ohio St. U., U. IL – Urbana, U. VA, Rice U.
• Materials Design of Correlated Metals as Transparent Conductors (Engel-Herbert,
Gopalan, Birol, Rabe, Ni) Penn. State U., U. NE-Lincoln, Rutgers, UCLA
Polar Metals by Geometric Design
Chang-Beom Eom
University of Wisconsin-Madison Award DMREF-1234096
a
Geometric Design
We reported the discovery of a new polar metal
using a collaborative process involving an
iterative
feedback
between
theory
and
experiment. Metallicity and polar structure in
most cases are mutually exclusive in the same
phase, which makes such combinations quite
interesting from a fundamental perspective, and
Theoretical calculations
attractive for technology applications—if such
materials can be found. We have used a new
design strategy of atomic scale control of
inversion preserving displacements to discover
new polar metals, and thin film synthesis with
atomic layer control to synthesize the structures.
We explore the polar displacements by STEM,
synchrotron XRD, optical and electrical
Atomic-level visualization
measurements. We geometrically stabilize polar
displacements in heteroepitaxial thin films grown
on (111) LaAlO3 substrates with geometrical
constraints induced by the substrate. This
approach will provide novel avenues for realizing
new multifunctional materials with unusual
coexisting properties
T. H. Kim, D. Puggioni, Y. Yuan, L. Xie, H. Zhou, N. Campbell, P. J. Ryan, Y. Choi, J.-W. Kim, J. R.
Patzner, S. Ryu, J. P. Podkaminer, J. Irwin, Y. Ma, C. J. Fennie, M. S. Rzchowski, X. Q. Pan, V. Gopalan,
J. M. Rondinelli, and C. B. Eom, Polar Metals by Geometric Design, Nature, 533, 68, (2016).
Mimicking Metallurgy with Block Polymers
Kevin D. Dorfman (PI), Frank S. Bates, Marc A. Hillmyer
University of Minnesota DMR-1333669
We have discovered two new phases in diblock
polymers using a Materials Genome approach. A
diblock polymer is formed by stitching together two
different polymers, A and B, at their ends. The A
and B blocks do not want to mix, but also cannot
phase separate due to the chemical bond. When
the A block is much smaller than the B block, a melt
of diblock polymers forms nominally spherical
particles, with A as the core, that need to pack to fill
space. Using self-consistent field theory, the stateof-the-art method for computing block polymer
phase behavior, we showed that many complex
packings, known as Frank-Kasper phases, have
nearly the same free energy as the body-centeredcubic (BCC) packing. This motivated the
experimental search for these phases. Using a
novel thermal processing approach, we discovered
two such phases, C14 and C15, by first quenching
the system in liquid nitrogen and then reheating it.
This thermal processing approach is analogous to
the methods to access metastable phases in
metals, for example in processing steel.
Structure of the C15 phase discovered in
block polymers. The spheres indicate the lattice
sites. C15 is constructed by packing two types
of polyhedra, the 12 sided red one and the 16sided yellow one. The interior shading shows
the A/B interface computed by self-consistent
field theory.
K .Kim, M. W. Shulze, A. Arora, R. M. Lewis III, M. A. Hillmyer, K. D. Dorfman, F.S. Bates, Thermal
Processing of Diblock Copolymer Melts Mimics Metallurgy, Science 356, 520-523 (2017).
Chemical Vapor Deposition Growth of Few-Layer MoTe2 in the
2H, 1T’, and 1T Phases: Tunable Properties of MoTe2 Films
Ludwig Bartels / Evan Reed
U. of California Riverside / Stanford U. Award 1435703/1436626
Transition metal dichalcogenides (TMDs) have
attracted intensive research interest for the better
part of the last decade as semiconducting
counterparts
to
graphene.
Molybdenum
ditelluride (MoTe2) has the power to serve as a
conductor (like graphene) or as a semiconductor
(like MoS2) depending on its structural phase
(1T’ vs. 2H). However, its conductivity in the
metallic, reconstructed 1T’ phase falls far short of
that of graphene.
In a theory-driven effort, we found that MoTe2
can also be prepared in the semi-metallic,
unreconstructed 1T phase which offers very high
density of states near the Fermi level. Enabled
by systematic screening of the impact of small
molecule adsorbates on the phase stability, we
identified and implemented chemical vapor
deposition (CVD) process conditions that lead to
thin films of MoTe2 in the 1T phase. Electrical
characterization
validates
the
enhanced
conductivity suggested by the computational
band diagram.
Highest
conductivity
for 1T phase!
T.A. Empante, et. al., ACS Nano 11, 900 (2017).
Designing, Understanding and Functionalizing Novel
Superconductors and Magnetic Derivatives
Uemura, Kim, Ni, Kotliar, Dai
Columbia, Harvard, UCLA, Rutgers, Rice DMREF1435918
Finding New Superconductors:
Discovery of 112-family Pnictides.
A hypothetical family of iron
pnictides
superconductors (112 family) was
proposed
theoretically by Kotliar’s group at Rutgers[1]. Their
FeAs layers were isoelectronic to previously
studied families, such as the 111 family, but the
spacer layers were predicted to be metallic.
Synthesis of this material was proposed as test
of the superconducting mechanism.
An iron superconductor (Ca,La)FeAs2 in this
family was synthesized [2]. The spacer CaAs
layer distorts into zigzag chains [fig.(a)].
Supported by the DMREF, Ni Ni’s group
(UCLA) synthesized (Ca,La)(FeCo)As2, Uemura’s
group (Columbia) studied the structural and the
magnetism (μSR) transition [3,4] and mapped its
phase diagram [fig.(b)]. Theoretical calculations
using LDA+DMFT method by Kotliar’s group
[fig.(c)] and experimental photoemission studies
[fig.(d)] agree well, confirmed the prediction of
metallic spacer layers.
(a)
(c)
(b)
(d)
Properties of 112 compounds :(a) structure (b) phase
diagram of (Ca,La)FeAs2 (c) the photoemission
spectra of Ca0.73La0.27FeAs2 measured by APRES
reveals a dispersive band crossing the Fermi level at X
point but not at Y point (d) the ARPES spectra
computed by LDA+DMFT method.
[1]J. H. Shim, et.al, Phys. Rev. B 79, 060501(R) (2009); [2] N. Katayama et.atl, JPSJ 82, 123702 (2013) [3]S. Jiang et
al. Phys. Rev. B 93, 054522 (2016); [4]S. Jiang et al. Phys. Rev. B 93, 174513 (2016).
Annual MGI PI Meetings
September 8-9, 2013
NSF PIs
45 Participants
JOM 2014, 66(3), 336
January 12-13, 2015
DOE & NSF PIs
160 Participants
www.orau.gov/mgi2016
January 11-12, 2016
DOE, NSF, NIST PIs
192 Participants
www.orau.gov/mgi2016