List of works - Axel van de Walle

A Review of Enhanced Sampling Approaches for Accelerated Molecular Dynamics

article

A simple local expression for the prefactor in transition state theory

scientific article published on 01 April 2019

A user guide for SLUSCHI : Solid and Liquid in Ultra Small Coexistence with Hovering Interfaces

article published in 2016

Ab initio calculations of the melting temperatures of refractory bcc metals.

scientific article published on 12 December 2011

Ab initiothermodynamics of intrinsic oxygen vacancies in ceria

scholarly article in Physical Review B, vol. 86 no. 13, October 2012

Accelerated molecular dynamics through stochastic iterations and collective variable based basin identification

scholarly article in Physical Review B, vol. 87 no. 9, March 2013

Automating first-principles phase diagram calculations

article by Axel van de Walle & Gerbrand Ceder published August 2002 in Journal of Phase Equilibria and Diffusion

Building effective models from sparse but precise data: Application to an alloy cluster expansion model

scholarly article in Physical Review B, vol. 81 no. 1, January 2010

Calculations of planar defect energies in substitutional alloys using the special-quasirandom-structure approach

scholarly article in Physical Review B, vol. 93 no. 9, March 2016

Carbides and Nitrides of Zirconium and Hafnium

scientific article published on 26 August 2019

Cluster expansion Monte Carlo study of phase stability of vanadium nitrides

scholarly article in Physical Review B, vol. 81 no. 10, March 2010

Combined computational and experimental investigation of high temperature thermodynamics and structure of cubic ZrO and HfO

scientific article published in Scientific Reports

Combined computational and experimental investigation of the refractory properties of La 2 Zr 2 O 7

Defect-controlled electronic properties in AZn₂Sb₂ Zintl phases

scientific article published on 24 February 2014

Direct first-principles chemical potential calculations of liquids ⬇️

scientific article published on 01 September 2012

Electronic Origins of Anomalous Twin Boundary Energies in Hexagonal Close Packed Transition Metals.

scientific article published on 3 August 2015

Entropic stabilization and retrograde solubility in Zn4Sb3

scholarly article in Physical Review B, vol. 83 no. 9, March 2011

Epicycle method for elasticity limit calculations

scholarly article in Physical Review B, vol. 95 no. 14, April 2017

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

scholarly article by Ljubomir Miljacic et al published December 2015 in Calphad

Erratum: Thermodynamic properties of binary hcp solution phases from special quasirandom structures [Phys. Rev. B74, 024204 (2006)]

scholarly article published in Physical Review B

Evaluation of individual and ensemble probabilistic forecasts of COVID-19 mortality in the United States

scientific article published in 2022

First Principles Phase Diagram Calculations for the Octahedral-Interstitial System ZrOX, 0 ≤X≤1/2

First principles phase diagram calculations for the octahedral-interstitial system ,

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

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

First-principles calculation of phase equilibrium of V-Nb, V-Ta, and Nb-Ta alloys

scholarly article in Physical Review B, vol. 85 no. 5, February 2012

First-principles calculations of thermal properties of the mechanically unstable phases of the PtTi and NiTi shape memory alloys

First-principles study of magnetism in spinelMnO2

scholarly article in Physical Review B, vol. 67 no. 13, April 2003

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

First-principles study of ternary fcc solution phases from special quasirandom structures

scholarly article in Physical Review B, vol. 76 no. 14, October 2007

First-principles study of the structural and elastic properties of rhenium-based transition-metal alloys

scholarly article by Maarten de Jong et al published 5 December 2012 in Physical Review B

First-principles study on Ni3Al (111) antiphase boundary with Ti and Hf impurities

scholarly article in Physical Review B, vol. 95 no. 21, June 2017

Free energy calculation of mechanically unstable but dynamically stabilized bcc titanium ⬇️

scholarly article by Sara Kadkhodaei et al published 2 February 2017 in Physical Review B

Genesis of crystal structures

scientific article published on 01 May 2005

Hybrid deterministic and stochastic approach for efficient atomistic simulations at long time scales

scholarly article in Physical Review B, vol. 84 no. 10, September 2011

Interatomic potentials for mixed oxide and advanced nuclear fuels

scholarly article in Physical Review B, vol. 83 no. 9, March 2011

Intrinsic defects and dopability of zinc phosphide

scholarly article in Physical Review B, vol. 85 no. 19, May 2012

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

article

Melting Mechanisms. Simulations provide a rare look at real melting.

scientific article published in November 2014

Methods for First-Principles Alloy Thermodynamics

Multicomponent multisublattice alloys, nonconfigurational entropy and other additions to the Alloy Theoretic Automated Toolkit

article

Predicted electronic and thermodynamic properties of a newly discovered Zn8Sb7 phase.

scientific article published on 6 July 2011

Prediction of the material with highest known melting point from ab initio molecular dynamics calculations

scientific article

Software tools for high-throughput CALPHAD from first-principles data

Solid-liquid coexistence in small systems: A statistical method to calculate melting temperatures

scientific article published in September 2013

The Thermodynamic Database Database

The free energy of mechanically unstable phases.

scientific article published in July 2015

Thermodynamic properties of binary hcp solution phases from special quasirandom structures

scholarly article in Physical Review B, vol. 74 no. 2, July 2006

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

article

Vibrational thermodynamics: coupling of chemical order and size effects

article

List of works by Axel van de Walle

A Review of Enhanced Sampling Approaches for Accelerated Molecular Dynamics

A simple local expression for the prefactor in transition state theory

A user guide for SLUSCHI : Solid and Liquid in Ultra Small Coexistence with Hovering Interfaces

Ab initio calculations of the melting temperatures of refractory bcc metals.

Ab initiothermodynamics of intrinsic oxygen vacancies in ceria

Accelerated molecular dynamics through stochastic iterations and collective variable based basin identification

Automating first-principles phase diagram calculations

Building effective models from sparse but precise data: Application to an alloy cluster expansion model

Calculations of planar defect energies in substitutional alloys using the special-quasirandom-structure approach

Carbides and Nitrides of Zirconium and Hafnium

Cluster expansion Monte Carlo study of phase stability of vanadium nitrides

Combined computational and experimental investigation of high temperature thermodynamics and structure of cubic ZrO and HfO

Combined computational and experimental investigation of the refractory properties of La 2 Zr 2 O 7

Defect-controlled electronic properties in AZn₂Sb₂ Zintl phases

Direct first-principles chemical potential calculations of liquids ⬇️

Electronic Origins of Anomalous Twin Boundary Energies in Hexagonal Close Packed Transition Metals.

Entropic stabilization and retrograde solubility in Zn4Sb3

Epicycle method for elasticity limit calculations

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

Erratum: Thermodynamic properties of binary hcp solution phases from special quasirandom structures [Phys. Rev. B74, 024204 (2006)]

Evaluation of individual and ensemble probabilistic forecasts of COVID-19 mortality in the United States

First Principles Phase Diagram Calculations for the Octahedral-Interstitial System ZrOX, 0 ≤X≤1/2

First principles phase diagram calculations for the octahedral-interstitial system ,

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

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

First-principles calculation of phase equilibrium of V-Nb, V-Ta, and Nb-Ta alloys

First-principles calculations of thermal properties of the mechanically unstable phases of the PtTi and NiTi shape memory alloys

First-principles study of magnetism in spinelMnO2

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

First-principles study of ternary fcc solution phases from special quasirandom structures

First-principles study of the structural and elastic properties of rhenium-based transition-metal alloys

First-principles study on Ni3Al (111) antiphase boundary with Ti and Hf impurities

Free energy calculation of mechanically unstable but dynamically stabilized bcc titanium ⬇️

Genesis of crystal structures

Hybrid deterministic and stochastic approach for efficient atomistic simulations at long time scales

Interatomic potentials for mixed oxide and advanced nuclear fuels

Intrinsic defects and dopability of zinc phosphide

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

Melting Mechanisms. Simulations provide a rare look at real melting.

Methods for First-Principles Alloy Thermodynamics

Multicomponent multisublattice alloys, nonconfigurational entropy and other additions to the Alloy Theoretic Automated Toolkit

Predicted electronic and thermodynamic properties of a newly discovered Zn8Sb7 phase.

Prediction of the material with highest known melting point from ab initio molecular dynamics calculations

Software tools for high-throughput CALPHAD from first-principles data

Solid-liquid coexistence in small systems: A statistical method to calculate melting temperatures

The Thermodynamic Database Database

The free energy of mechanically unstable phases.

Thermodynamic properties of binary hcp solution phases from special quasirandom structures

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

Vibrational thermodynamics: coupling of chemical order and size effects