CALPHAD XLII, San Sebastian, Spain, May 26 - 31, 2013
List of Poster Presentations
Poster session I – Monday, May 27: odd numbers
Poster session II – Tuesday, May 28: even numbers
[P1]
[P2]
[P3]
[P4]
[P5]
[P6]
[P7]
[P8]
[P9]
[P10]
[P11]
[P12]
[P13]
[P14]
Dai, Cong (Leo); Malakhov, Dmitri V.
Re-optimization of the Ag–Mg system
Chang, Keke; Hallstedt, Bengt; Music, Denis
Thermodynamic and ab initio investigation of the LiCoO2–LiMnO2–LiNiO2 system
Li, Chonghe; Zhu, Ming; Gui, Na; Zhu, Kailiang; Lu, Xionggang; Wu, Guangxin; Zhang, Jieyu
Assessment of the Ti-Cr-Al-Mn System and its Application to Develop Low-Cost
TitaniumAlloy
Bukaemskiy, Andrey; Finkeldei, Sarah; Brandt, Felix; Neumeier, Stefan; Modolo, Giuseppe;
Bosbach, Dirk
Stability of Pyrochlore phase for zirconia based ceramics. Experimental and modeling study
Costa e Silva, André; de Avillez, R.R.
An investigation on the effect of temperature exposure on typical dissimilar steel welds in
the Nuclear and Oil Industries
Wang, Jiang; Wang, Liya; Du, Yusong; Yao, Qingrong; Pan, Shunkang; Cheng, Gang; Wang,
Zhongmin; Rao, Guanghui; Zhou, Huaiying
Experimental investigation and thermodynamic calculation of the Mn-In-Nd and Mn-In-La
systems
Golubkova, Anastasia; Schmidt, Max W.; Connolly, James A.D.
Phase relations in the Fe-Si-C System up to 10 GPa: Application to the Stability of Si- and Fecarbides in Natural Systems
Falsafi, Farnoosh; Palumbo, M.; Fries, S.G
First-principles temperature-dependent calculations on bcc and hcp Ti: a critical comparison
with experimental data
Chizhko, Oleg
Mathematical and Thermodynamic Modeling of Solid-Gas Equilibrium in Waste Incineration
Plant
Gancarz, T.; Pstrus, J.; Fima, P.
Formation and growth of intermetallic phases at the interface of Sn-Zn-Ag-Cu alloy on Cu
substrate and soldering connections Cu/Cu, Cu/Al, Al/Al
Pstruś, Janusz; Fima, Przemysław; Gancarz, Tomasz
Thermodynamic and physicochemical properties of quaternary Zn-Al-Ag-Sn solders
Trybula, M.; Fima, P.; Gąsior, W.
Thermodynamic modeling and emf study of liquid Al-Li-Zn alloys
Kozakai, Takao; Kita, Hiroshi; Moritani, Tomokazu
Formation of metastable D022 ordered particles in Ni-Nb-Fe and Ni-Nb-Cr alloy systems
Fima, Przemysław; Sypień, Anna
Phase Equilibria and Thermodynamics in the Ag-Bi-Cu System
24
CALPHAD XLII, San Sebastian, Spain, May 26 - 31, 2013
[P15] Mazères, B.; Desgranges, C.; Toffolon-Masclet, C.; Brachet, J-C.; Hamon, D.; Poissonnet, S.;
Armand, C.; Monceau, D.
Modelisation and Experimental Determination of 18O tracor diffusion in Zircaloy-4 alloys
during High Temperature Oxidation
[P16] Dépinoy, S.; Toffolon-Masclet, C.; Gourgues-Lorenzon, A-F.; Kozeschnik, E.
Experimental Determination and Modeling of Austenite Grain Growth in 2.25 Cr-1Mo Steel
[P17] Yang, Yang; Teng, Lidong; Seetharaman, Seshadri
Phase Equilibria in CaO-SiO2-MgO-Al2O3-V2O3 Slags
[P18] Nakada, Nobuo; Tsuboi, Koichi; Onomoto, Tatsuro; Tsuchiyama, Toshihiro; Takaki, Setsuo;
Inden, Gerhard
Prediction of Nitrogen Distribution in Solution-Nitrided Austenitic and Ferritic Stainless
Steels
[P19] Yuge, Koretaka
Modeling configurational properties on multiple lattices through first-principles
[P20] Tao, Xiaoma; Guo, Zifeng; Jund, Philippe; Ouyang, Yifang; Tedenac, Jean-Claude
Physical properties of thermoelectric XSbTe2 (X=Ag, Na and K) using first-principles
calculations
[P21] Ouyang, Yifang; Li, Chang; Zhou, Zhukung; Chen, Hongmei; Tao, Xiaoma; Hickel, Tilmann; Du,
Yong
The self-diffusion Al and Fe in B2-FeAl: an atomistic study by EAM simulation
[P22] Kobertz, Dietmar; Armatys, K.; Müller, Michael
Experimental Studies of the Quasi-binary Systems KPO3-K4P2O7 and K4P2O7-K3PO4 by
Differential Thermal Analysis
[P23] Todorova, Mira; Neugebauer, Jörg
Electrochemical Pourbaix phase diagrams from ab initio calculations
[P24] Lu, Xiao-Gang
More Experiments for Better Databases
[P25] Wang, Jianchuan; Xin, Jinghua; Du, Yong
Ca-decorated boron sheet: A potential hydrogen storage medium
[P26] Wang, Jiong; Du, Yong; Zhao, Dongdong; Zhao, Zhongwei
A thermodynamic database for the metastable phases in Al Alloys
[P27] Zhou, Hua; Wang, Peisheng; Cheng, Kaiming; Du, Yong
Experimental investigation and thermodynamic calculation of the phase equilibria in the MgSr-X (X = Zr, Y, Mn) systems
[P28] Cheng, Kaiming; Wang, Shaoqing; Du, Yong; Zhang, Hao; Xu, Tao
Application of CALPHAD approach in designing cellular cemented carbide
[P29] Wang, Yaru; Chen, Chong; Zhang, Zhongjian; Long, Jianzhan; Xu, Tao; Du, Yong
A thermodynamic description of the Al-C-Ni-W quaternary system
[P30] Peng, Yingbiao; Zhou, Peng; Chen, Weimin; Zhang, Weibin; Du, Yong; Wang, Shequan; Wen,
Guanghua; Xie, Wen
CSUTDCC and CSUDDCC – The development and applications of new thermodynamic and
diffusivity databases for cemented carbides
[P31] Xu, Yu X.; Chen, Li; Yang, Bing; Peng, Ying B.; Du, Yong
Influence of Zr on Structure and Properties of Ti-Al-N Coatings
[P32] Gaev, D.S.; Pavlova, Lidija M.; Gulaev, Aleksandr S.
Anomalies in the density and structural behavior of liquid alloys in Sn – Se system
25
CALPHAD XLII, San Sebastian, Spain, May 26 - 31, 2013
[P33] Kjellqvist, Lina; Chen, Qing
Thermodynamic Assessment of the CaO-MgO-ZrO2 System
[P34] Poletti, Marco Gabriele; Battezzati, L.
Assessment of the ternary Fe-Si-B phase diagram
[P35] Millan, Thomas; Guy, Bernard; Parra, Teddy; Moutte, Jacques; Lecolier, Eric
A new Methodology for Thermodynamic Data Refinement: Bracketing of Reactions among
Cement Phases by Water Activity Changes
[P36] Durga, Ananthanarayanan; Wollants, Patrick; Moelans, Nele
A New Quantitative Phase-Field Model for Elastically Inhomogeneous Systems
[P37] Boulay, Emilie; Nakano, Jinichiro; Idrissi, Hosni; Turner, Stuart; Godet, Stéphane
A thermodynamic assessment of the liquid immiscibility in the BaO-TiO2-SiO2 system using
the Ionic Two Sublattice model
[P38] Du, Zhenmin; Ran, Hongtao; Guo, Cuiping; Li, Changrong
Thermodynamic assessment of the Ta−W−Zr system
[P39] Lu, Yong; Wang, Cuiping; Liu, Xingjun
A New Method to Calculate the phase diagrams with Crystallographic Orientations in Thin
Films
[P40] Wang, Cuiping; Zhang, Xinqiao; Yang, Shuiyuan; Lu, Yong; Liu, Xingjun
Experimental investigation of phase equilibria in the Co-Cr-Nb-W quarternary system
[P41] Xu, Guanglong; Lee, Dong-wook; Chen, Yi; Cui, Y.-W.; Llorca, Javier
Thermo-Kinetic and Landau Modeling of Quenching and Partitioning Process in Steels
[P42] Shishin, Denis; Hidayat, Taufiq; Jak, Evgueni; Decterov, Sergei A.
Thermodynamic modeling of liquid and solid solutions for simulations of pyrometallurgical
production of copper
[P43] Guo, Cuiping; Shang, ShunLi; Du, Zhenmin; Jablonski, Paul D.; Gao, Michael C.; Liu, Zi-Kui
Thermodynamic modeling of the CaO-CaF2-Al2O3 system
[P44] Guo, Cuiping; Masset, Patrick J; Du, Zhenmin; Li, Changrong
Experimental investigation and thermodynamic modeling of the LiH −LiCl−KCl system
[P45] Li, Yan; Li, Changrong; Du, Zhenmin; Guo, Cuiping
Thermodynamic optimization of the Nb-Si-W ternary system
[P46] Jie, J.C.; Zou, C.M.; Brosh, E.; Wang, H.W.; Wei, Z.J.; Li, T.J.
Microstructure and mechanical properties of an Al-Mg alloy solidified under high pressures
[P47] Riani, Paola; Sufryd, Kasia; Cacciamani, Gabriele
Experimental investigations and thermodynamic modelling in the Co-Fe-Ni-Ti sub-systems
[P48] Mathieu, R.; Dupin, N.; Crivello, J.-C.; Fiorani, J.-M.; David, N.; Joubert, J.-M.
Modelling the Sigma Phase
[P49] Moshka, O.; Brosh, E.; Meshi, L.; Ezersky, V.; Pinkas, M.
Characterization of the precipitates in Maraging C250 steel: thermodynamic calculations vs.
experimental observations
[P50] Fabrichnaya, Olga B.; Zienert, Tilo
Thermodynamic assessment of the Fe-Al-O system
[P51] Dilner, D.; Selleby, M.; Mao, Huahai
Thermodynamics of the Fe-Mn-Ca-S system
26
CALPHAD XLII, San Sebastian, Spain, May 26 - 31, 2013
[P52] Vřešťál, Jan; Pinkas, Jiří; Sopoušek, Jiří; Brož, Pavel; Vykoukal, Vít; Škoda, David; Stýskalík,
Aleš; Buršík, Jiří
Phase Diagram of Ag-Cu Nanoalloys
[P53] Tokunaga, Tatsuya; Okumura, Takuya; Iikubo, Satoshi; Ohtani, Hiroshi
Thermodynamic Analysis of Phase Equilibria in the Fe-W-B Ternary System
[P54] Kaplan, Bartek; Markström, Andreas; Norgren, Susanne; Selleby, Malin
Measurements of Liquidus Temperature and Investigation of the M7C3+M3C2+Graphite
Equilibrium in the Co-Cr-C System
[P55] Chentouf, S.; Palumbo, M.; Janghorban, A.; Antion, C.; Lomello, M.; Fries, S. G.
Temperature effects on structural and thermodynamic properties of ZrAl3 intermetallic
compound
[P56] Kapush, D.; Korniyenko, K.; Pavlyuchkov, D.; Velikanova, T.; Grushko, B.
Formation of wide-range solid solutions in Al−Ni−Pt
[P57] Chojnacka, Ida; Kapala, Jan; Rycerz, Leszek
Thermodynamic Investigation of the DyBr3-KBr Binary System
[P58] Van der Biest, Omer; Du, Cheng; Huang, Shuigen; Qi Haiying; Gil, Andrea
Thermodynamic Calculation and Experimental Studies of Phase Relations in the Mg-Ca-MnZn System for Degradable Biomaterials
[P59] Barkar, Thomas; Odqvist, Joakim; Höglund, Lars; Ågren, John
Phase field modeling of spinodal decomposition in the Fe-Cr system, with concentration
dependent gradient energy coefficient
[P60] Crivello, Jean-Claude; Souques, Raphaël; Dupin, Nathalie; Joubert, Jean-Marc
Zen_Gen: an automatic generation of ordered configurations tool
[P61] Wang, William Yi; Zhou, Bi-Cheng; Shang, Shunli; Wang, Yi; Hui, Xidong; Liu, Zi-Kui
Thermodynamic property and bond structure of Zr-Re alloys: A first-principles study
[P62] Wu, Bo; Zhao, Chunfeng; Zhou, Zeyou; Xiong, Yuanpeng; Ye, Guoxin; Zhang, Chaohui
The Fine Microstructure of Some Multi-principal High Entropy Alloys from Thermodynamic
Simulation and Critical Experiments
[P63] Mekler, Csaba; Vegh, Adam; Kaptay, George
Modeling surface phase transition in monotectic liquid alloys
[P64] Capelli, E.; Benes, O.; Beilmann, M.; Konings, R.J.M.
Thermodynamic investigation of the LiF-ThF4-PuF3 system
[P65] Yang, Hongwei; Guo, Cuiping; Liu, Zi-Kui
Thermodynamic modeling of binary fluoride systems
[P66] Povoden-Karadeniz, E.; Kozeschnik, M.; Kozeschnik, E.
Energy of coherent γ/ γ’ phase boundaries close to the solution temperature in the Ni-base
superalloy PWA1480
[P67] Hosomi, Yuki; Otubo, Hideki; Nishitani, Shigeto R.
Monte Carlo simulation for first principles free energy calculation
[P68] Yamamoto, Yosuke; Ohno, Y.; Tokumoto, Y.; Yonenaga, I.; Nishitani, S.R.
First principles calculations of the solution energy of dopant in Si crystal with stacking fault
[P69] Sakamoto, Yuichi; Yamamoto, Y.; Masaki, Y.; Nishitani, S.R.
First principles calculations of stacking fault energy of Mg-Zn-Y
[P70] Otubo, Hideki; Yamamoto, Y.; Takekuni, H.; Nishitani, S.R.
First principles calculations of relaxed and reconstructed surfaces of SiC
27
CALPHAD XLII, San Sebastian, Spain, May 26 - 31, 2013
[P71] Yahata, Y.; Nishitani, S.R.; Harada, S.
Molecular static simulations for small angle tilt grain boundaries
[P72] Nomoto, Sukeharu; Shirasu, Noriko; Kurata, Masaki; Ohta, Hirokazu
Numerical simulation for sintering uranium-plutonium mixed oxide fuel by phase-field
method coupled with thermodynamic database
[P73] Cupid, Damian M.; Reif, Alexandra; Seifert, Hans J.
Thermodynamic and Phase Diagram Investigation of the Lithium-Manganese-Oxygen System
for Lithium Ion Batteries
[P74] Dezellus, Olivier; Lomello-Tafin, Marc; Gardiola, Bruno; Andrieux, Jérôme; Viala, Jean-Claude
Influence of silicon on the solubility of titanium in liquid aluminium
[P75] Gąsior, Władysław; Gancarz, Tomasz; Heinain, Hanin
Physical properties of Al-Mg alloys by discharge crucible method
[P76] Yuan, Yuan; Guan, Yuanyuan; Moelans, Nele
Validation of different models for simulating the diffusion controlled growth of intermetallic
compounds
[P77] Han, Kwangsik; Ohnuma, Ikuo; Kainuma, Ryosuke
Experimental Determination of Phase Equilibria in the Al-rich Portion of the Fe-Al Binary
System
[P78] Minakuchi, Kazuhiro; Umetsu, Rie Y.; Ishida, Kiyohito; Kainuma, Ryosuke
Determination of Mn-Ga binary and Mn-Ga-Co ternary Phase diagrams by Experimental
method
[P79] Hari Kumar, K.C.; Ghosh, Suddhasattwa; Reddy, B. Prabhakara; Nagarajan, K.
Thermodynamic Modelling of LiCl-KCl-UCl3 System
[P80] Naraghi, Reza; Höglund, Lars; Ågren, John
Modeling of external oxidation of metals using the compound energy formalism
[P81] Kangas, Petteri; Pajarre, Risto; Penttilä, Karri; Koukkari, Pertti
Use of immaterial constraints in Gibbs energy minimization for parametric phase diagrams
and process modeling
[P82] Ren, Yuping; Liqing, Wang; Shineng, Sun; Li, Hongxiao; Li, Song; Qin, Gaowu
Progress and research status of experimentally determined Mg-based alloy phase diagram
[P83] Jiang, Min; Li, Hongxiao; Hao, Shiming
Martensitic Transformations in the Fe-Mn-based Alloys
[P84] Massuyeau, Malcolm; Morizet, Yann; Gaillar, Fabrice
A multi-component model for the partial melting in presence of CO2 and H2O in the mantle
[P85] Koβmann, J.; Palumbo, M.; Breidi, A.; Fries, S. G.; Hammerschmidt, T.; Drautz, R.
A combined DFT and Compound Energy Formalism study of phase stability in the Co-W
system
28