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Axel van de Walle
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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
12172002
The alloy theoretic automated toolkit: A user guide
A Van De Walle, M Asta, G Ceder
Calphad 26 (4), 539-553, 2002
12172002
Automating first-principles phase diagram calculations
A van de Walle, G Ceder
Journal of Phase Equilibria 23 (4), 348-359, 2002
9052002
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
7842013
The effect of lattice vibrations on substitutional alloy thermodynamics
A Van De Walle, G Ceder
Reviews of Modern Physics 74 (1), 11, 2002
6932002
The effect of lattice vibrations on substitutional alloy thermodynamics
A van de Walle
Massachusetts Institute of Technology, 2000
6932000
Multicomponent multisublattice alloys, nonconfigurational entropy and other additions to the Alloy Theoretic Automated Toolkit
A Van De Walle
Calphad 33 (2), 266-278, 2009
6002009
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
3482002
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
2632010
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
1492006
Correcting overbinding in local-density-approximation calculations
A Van de Walle, G Ceder
Physical Review B 59 (23), 14992, 1999
1421999
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
1412014
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
1412005
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
1402008
A complete representation of structure–property relationships in crystals
A Van de Walle
Nature materials 7 (6), 455-458, 2008
1222008
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
1192015
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
1181998
First-principles computation of the vibrational entropy of ordered and disordered
A Van De Walle, G Ceder
Physical Review B 61 (9), 5972, 2000
902000
First principles phase diagram calculations for the wurtzite-structure systems AlN–GaN, GaN–InN, and AlN–InN
BP Burton, A van de Walle, U Kattner
Journal of applied physics 100 (11), 113528, 2006
772006
Atomic-scale simulation study of equilibrium solute adsorption at alloy solid-liquid interfaces
H Ramalingam, M Asta, A Van de Walle, JJ Hoyt
Interface science 10 (2), 149-158, 2002
772002
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