A. V. D. Walle

发表

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 cluster expansion and supercell methods

M. Asta, M. Asta, G. Ghosh, 2008 .

A complete representation of structure-property relationships in crystals.

A. V. D. Walle, A. Walle, 2008 .

A Review of Enhanced Sampling Approaches for Accelerated Molecular Dynamics

Axel van de Walle, Pratyush Tiwary, A. V. D. Walle, 2016 .

Method for locating low-energy solutions within DFT+U

B. Meredig, C. Wolverton, A. Thompson, 2010 .

The effect of lattice vibrations on substitutional alloy thermodynamics

A. van de Walle, G. Ceder, G. Ceder, 2001, cond-mat/0106490.

Ab initio modeling of alloy phase equilibria

Axel van de Walle, Mark Asta, Gautam Ghosh, 2007 .

Genesis of crystal structures

A. V. D. Walle, 2005 .

Equation of state of solid, liquid and gaseous tantalum from first principles

A. V. D. Walle, L. Miljacic, S. Demers, 2015 .

Methods for First-Principles Alloy Thermodynamics

A. V. D. Walle, A. Walle, 2013 .

First-principles study of interfacial boundaries in Ni – Ni 3

Al, C. Woodward, D. Trinkle, 2014 .

Interatomic potentials for mixed oxide and advanced nuclear fuels

Niels Grønbech-Jensen, A. V. D. Walle, P. Tiwary, 2010, 1010.0976.

First-principles calculation of the effect of strain on the diffusion of Ge adatoms on Si and Ge(001) surfaces

P. Voorhees, M. Asta, A. V. D. Walle, 2003, cond-mat/0301195.

First-principles calculation of the effect of strain on the diffusion of Ge adatoms on Si and Ge (001) surfaces

P. Voorhees, M. Asta, A. V. D. Walle, 2003, cond-mat/0301195.

First Principles Phase Diagram Calculations for the Octahedral-Interstitial System $HfO_{X}$, $0 \leq X \leq 1/2$

H. Stokes, A. V. D. Walle, B. Burton, 2011, 1107.4318.

First principles phase diagram calculations for the octahedral-interstitial system HfOX, 0≤X≤1/2

A. V. D. Walle, B. Burton, A. Walle, 2012 .

Modeling carbon black reinforcement in rubber compounds

C. Tricot, A. V. D. Walle, M. Gerspacher, 1996 .

Ab initiocalculation of anisotropic interfacial excess free energies

A. V. D. Walle, P. Tiwary, G. Pomrehn, 2013, 1301.0168.

Symmetry-adapted bases for the parametrization of anisotropic properties

A. V. D. Walle, P. Tiwary, G. Pomrehn, 2013 .

Efficient stochastic generation of special quasirandom structures

David L. Olmsted, Mark Asta, M. de Jong, 2013 .

Pourbaix-like phase diagram for lithium manganese spinels in acid

R. Benedek, M. Thackeray, A. V. D. Walle, 2010 .

Free Energies for Acid Attack Reactions of Lithium Cobaltate

R. Benedek, A. V. D. Walle, A. Walle, 2008 .

Invited paper: Reconciling SGTE and ab initio enthalpies of the elements

Axel van de Walle, A. V. D. Walle, A. Walle, 2018 .

Epicycle method for elasticity limit calculations

A. V. D. Walle, S. Kadkhodaei, Q. Hong, 2017, 1701.03389.

First-principles study of phase equilibrium in Ti–V, Ti–Nb, and Ti–Ta alloys

A. V. D. Walle, B. Panigrahi, Ravi Chinnappan, 2016 .

Automating First-Principles Phase Diagram Calculations

G. Ceder, M. Asta, A. V. D. Walle, 2002, cond-mat/0201511.

First-Principles Phase Stability Calculations of Pseudobinary Alloys of (Al,Zn)3Ti with L12, D022, and D023 Structures

M. Asta, G. Ghosh, A. V. D. Walle, 2007 .

The Alloy Theoretic Automated Toolkit: A User Guide

G. Ceder, M. Asta, A. V. D. Walle, 2002, cond-mat/0212159.

First-principles study of magnetism in spinel MnO2

G. Ceder, D. Morgan, A. V. D. Walle, 2003 .

aflow++: A C++ framework for autonomous materials design

J. Schroers, I. Takeuchi, M. Nardelli, 2022, Computational Materials Science.

The effect of lattice vibrations on substitutional alloy thermodynamics

G. Ceder, A. V. D. Walle, A. Walle, 2001, cond-mat/0106490.

First-principles phase diagram calculations for the HfC–TiC, ZrC–TiC, and HfC–ZrC solid solutions

G. Steinle‐Neumann, A. V. D. Walle, B. Burton, 2009 .

Transferable force-constant modeling of vibrational thermodynamic properties in fcc-based Al-TM (TM=Ti, Zr, Hf) alloys

Jefferson Z. Liu, M. Asta, G. Ghosh, 2007 .

Partitioning of solutes in multiphase Ti-Al alloys

D. Seidman, R. Benedek, C. Woodward, 2005 .

First-Principles Modeling of Phase Equilibria

M. Asta, A. V. D. Walle, A. Walle, 2005 .

First-Principles Calculations of Thermodynamic Properties : Overview

M. Asta, A. V. D. Walle, A. Walle, 2004 .

First-principles study of the structure of stoichiometric and Mn-deficient MnO2

G. Ceder, D. Morgan, A. V. D. Walle, 2003 .

Using bond-length-dependent transferable force constants to predict vibrational entropies in Au-Cu, Au-Pd, and Cu-Pd alloys

G. Ceder, A. V. D. Walle, E. J. Wu, 2003, cond-mat/0302109.

Realistic time-scale fully atomistic simulations of surface nucleation of dislocations in pristine nanopillars

A. V. D. Walle, P. Tiwary, A. Walle, 2012, 1202.4796.

A Drastic Influence of Point Defects on Phase Stability in MnO 2

G. Ceder, D. Morgan, A. V. D. Walle, 2002 .

Symmetry-adapted bases for the parametrization of anisotropic properties

A. V. D. Walle, P. Tiwary, G. Pomrehn, 2013 .