The alloy theoretic automated toolkit: A user guide A Van De Walle, M Asta, G Ceder Calphad 26 (4), 539-553, 2002 | 1510 | 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 | 1239 | 2013 |
Automating first-principles phase diagram calculations A van de Walle, G Ceder Journal of Phase Equilibria 23 (4), 348, 2002 | 1010 | 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 | 852 | 2009 |
The effect of lattice vibrations on substitutional alloy thermodynamics A van de Walle Massachusetts Institute of Technology, 2000 | 752 | 2000 |
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 | 405 | 2002 |
Alloy phase diagrams ASMH Volume Asm International, 2016 | 309 | 2016 |
Method for locating low-energy solutions within DFT+ U B Meredig, A Thompson, HA Hansen, C Wolverton, A Van de Walle Physical Review B 82 (19), 195128, 2010 | 290 | 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 | 189 | 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 | 172 | 2015 |
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 | 166 | 2008 |
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 | 163 | 2014 |
Correcting overbinding in local-density-approximation calculations A Van de Walle, G Ceder Physical Review B 59 (23), 14992, 1999 | 162 | 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 74 (2), 024204, 2006 | 161 | 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 72 (14), 144109, 2005 | 153 | 2005 |
A complete representation of structure–property relationships in crystals A Van de Walle Nature materials 7 (6), 455-458, 2008 | 138 | 2008 |
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 | 132 | 1998 |
First-principles computation of the vibrational entropy of ordered and disordered A Van de Walle, G Ceder Physical Review B 61 (9), 5972, 2000 | 94 | 2000 |
Evaluation of individual and ensemble probabilistic forecasts of COVID-19 mortality in the US EY Cramer, EL Ray, VK Lopez, J Bracher, A Brennen, ... Medrxiv, 2021.02. 03.21250974, 2021 | 91 | 2021 |
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 76 (14), 144204, 2007 | 90 | 2007 |