Axel van de Walle

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M. AstaUniversity of California, Sandia National Laboratories, Northwestern UniversityVerified email at berkeley.edu
Gerbrand CederProfessor of Materials Science and EngineeringVerified email at berkeley.edu
Qijun HongAssistant Professor, Arizona State UniversityVerified email at asu.edu
Pratyush TiwaryMillard and Lee Alexander Professor in Chemical Physics, University of Maryland, College ParkVerified email at umd.edu
Zi-Kui Liu, Dorothy Pate Enright Profes...The Pennsylvania State UniversityVerified email at psu.edu
Sergey V. UshakovArizona State UniversityVerified email at asu.edu
Maarten de JongSpace Exploration TechnologiesVerified email at spacex.com
Raymundo ArroyaveProfessor of Materials Science and Engineering, Mechanical Engineering. Texas A&MVerified email at tamu.edu
Dongwon ShinSenior R&D Staff Member of Materials Science and Technology Division, Oak Ridge National LaboratoryVerified email at ornl.gov
Gregory S. PomrehnPhD, Materials Science, California Institute of TechnologyVerified email at caltech.edu
Sara KadkhodaeiAssistant Professor, University of Illinois ChicagoVerified email at uic.edu
Ruoshi SunLead Scientist of Scientific Computing, University of VirginiaVerified email at alum.mit.edu
Yi WangPenn StateVerified email at psu.edu
Curtarolo, StefanoDuke UniversityVerified email at nietzsche.mems.duke.edu
G. Jeffrey SnyderNorthwestern UniversityVerified email at northwestern.edu
Long-Qing ChenPenn StateVerified email at psu.edu
Dane MorganUniversity of Wisconsin, Materials ScienceVerified email at wisc.edu
Chris WolvertonProfessor of Materials Science and Eng., Northwestern UniversityVerified email at northwestern.edu
(Jefferson) Zhe LiuProfessor and Australian Future Fellow, The University of MelbourneVerified email at unimelb.edu.au
Denys O. KapushSenior research fellow, I.M. Frantsevich Institute for Problems of Materials ScienceVerified email at ipms.kyiv.ua

Axel van de Walle

Professor of Engineering, Brown University

Verified email at brown.edu - Homepage

computational modeling materials design computational materials science ab initio calculations thermodynamics


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The alloy theoretic automated toolkit: A user guide A Van De Walle, M Asta, G Ceder Calphad 26 (4), 539-553, 2002	1640	2002
Efficient stochastic generation of special quasirandom structures A Van de Walle, P Tiwary, M De Jong, DL Olmsted, M Asta, A Dick, D Shin, ... Calphad 42, 13-18, 2013	1404	2013
Automating first-principles phase diagram calculations A van de Walle, G Ceder Journal of Phase Equilibria 23 (4), 348, 2002	1058	2002
Multicomponent multisublattice alloys, nonconfigurational entropy and other additions to the Alloy Theoretic Automated Toolkit A Van De Walle Calphad 33 (2), 266-278, 2009	945	2009
The effect of lattice vibrations on substitutional alloy thermodynamics A van de Walle and Gerbrand Ceder Reviews of Modern Physics 74, 11-45, 2002	800	2002
Self-driven lattice-model Monte Carlo simulations of alloy thermodynamic properties and phase diagrams A Van De Walle, M Asta Modelling and Simulation in Materials Science and Engineering 10 (5), 521, 2002	426	2002
Alloy phase diagrams H Okamoto, ME Schlesinger, EM Mueller ASM international, 2016	352	2016
Method for locating low-energy solutions within B Meredig, A Thompson, HA Hansen, C Wolverton, A Van de Walle Physical Review B—Condensed Matter and Materials Physics 82 (19), 195128, 2010	306	2010
Evaluation of individual and ensemble probabilistic forecasts of COVID-19 mortality in the United States EY Cramer, EL Ray, VK Lopez, J Bracher, A Brennen, ... Proceedings of the National Academy of Sciences 119 (15), e2113561119, 2022	248	2022
Prediction of the material with highest known melting point from ab initio molecular dynamics calculations QJ Hong, A Van De Walle Physical Review B 92 (2), 020104, 2015	199	2015
CALPHAD—Comput A Van de Walle, M Asta, G Ceder Coupling Phase Diagr. Thermochem 26, 539, 2002	197	2002
Defect‐Controlled Electronic Properties in AZn2Sb2 Zintl Phases GS Pomrehn, A Zevalkink, WG Zeier, A Van De Walle, GJ Snyder Angewandte Chemie International Edition 53 (13), 3422-3426, 2014	178	2014
First-principles calculations of the structural and thermodynamic properties of bcc, fcc and hcp solid solutions in the Al–TM (TM= Ti, Zr and Hf) systems: a comparison of … G Ghosh, A Van de Walle, M Asta Acta Materialia 56 (13), 3202-3221, 2008	175	2008
Correcting overbinding in local-density-approximation calculations A Van de Walle, G Ceder Physical Review B 59 (23), 14992, 1999	175	1999
Thermodynamic properties of binary hcp solution phases from special quasirandom structures D Shin, R Arróyave, ZK Liu, A Van de Walle Physical Review B—Condensed Matter and Materials Physics 74 (2), 024204, 2006	169	2006
Structure, energetics, and mechanical stability of Fe-Cu bcc alloys from first-principles calculations JZ Liu, A Van De Walle, G Ghosh, M Asta Physical Review B—Condensed Matter and Materials Physics 72 (14), 144109, 2005	169	2005
First-principles computation of the vibrational entropy of ordered and disordered Ni 3 Al A Van de Walle, G Ceder, UV Waghmare Physical review letters 80 (22), 4911, 1998	153	1998
A complete representation of structure–property relationships in crystals A Van de Walle Nature materials 7 (6), 455-458, 2008	147	2008
The united states covid-19 forecast hub dataset EY Cramer, Y Huang, Y Wang, EL Ray, M Cornell, J Bracher, A Brennen, ... Scientific data 9 (1), 462, 2022	109	2022
First-principles study of ternary fcc solution phases from special quasirandom structures D Shin, A Van De Walle, Y Wang, ZK Liu Physical Review B—Condensed Matter and Materials Physics 76 (14), 144204, 2007	96	2007

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