A. Walle

发表

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

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

Ja n 20 02 Automating First-Principles Phase Diagram Calculations

A. Walle, 2009 .

2 J un 2 00 4 Automating First-Principles Phase Diagram Calculations

A. Walle, 2006 .

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

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

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 .

Computational Assessment of the Efficacy of Oxidation-Resistant Iridium Coatings for Multiple Principal Component Rhenium Substitutes

M. Asta, Helena Liu, A. Walle, 2020 .

A combined experimental and theoretical study of enthalpy of phase transition and fusion of yttria above 2000 °C using “drop-n-catch” calorimetry and first-principles calculation

A. Navrotsky, S. Ushakov, D. Kapush, 2017 .

Combined computational and experimental investigation of the refractory properties of La2Zr2O7

A. Navrotsky, S. Ushakov, Qi-Jun Hong, 2015 .

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

Axel van de Walle, Qi-Jun Hong, Qi-Jun Hong, 2015 .

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 .

Partitioning of solutes in multiphase Ti-Al alloys

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

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

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

First-principles calculations of the Zn–Zr system

Zi-kui Liu, R. Arróyave, A. Walle, 2006 .

Thermodynamics of mixing in the ternary rhombohedral carbonate solid solution, (CaxMgy,Mn1−x−y)CO3, from atomistic simulations

B. Winkler, V. Vinograd, N. Paulsen, 2010 .

First-principles study of magnetism in spinel MnO2

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

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 .

First-principles investigation of perfect and diffuse antiphase boundaries in HCP-based Ti-Al alloys

M. Asta, A. Walle, 2002, cond-mat/0301199.

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 .

Phase stability of the Hf-Nb system: From first-principles to CALPHAD

A. van de Walle, Mark Asta, Gautam Ghosh, 2002 .

Ab initio modeling of alloy phase equilibria

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

First principles phase diagram calculations for the wurtzite-structure quasibinary systems SiC-AlN, SiC-GaN and SiC-InN

B. Burton, S. Demers, A. Walle, 2011 .

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

B. Burton, A. Walle, 2012 .

The Alloy Theoretic Automated Toolkit: A User Guide

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

Ab initiocalculation of anisotropic interfacial excess free energies

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

Modeling carbon black reinforcement in rubber compounds

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

Efficient stochastic generation of special quasirandom structures

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

Method for locating low-energy solutions within DFT+U

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

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

Axel van de Walle, A. Walle, 2009, 0906.1608.

The effect of lattice vibrations on substitutional alloy thermodynamics

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

Automating First-Principles Phase Diagram Calculations

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

Atomic-scale structure of the SrTiO3(001)-c(6×2) reconstruction: Experiments and first-principles calculations

N. Erdman, L. Marks, J. Zegenhagen, 2007, 0707.2561.

Thermodynamic properties of binary hcp solution phases from special quasirandom structures

Axel van de Walle, Dongwon Shin, Zi-Kui Liu, 2006, 0708.3995.

Structure, energetics, and mechanical stability of Fe-Cu bcc alloys from first-principles calculations

A. van de Walle, Mark Asta, Gautam Ghosh, 2005 .

Free energy calculation of mechanically unstable but dynamically stabilized bcc titanium

S. Kadkhodaei, Qi-Jun Hong, A. Walle, 2017, 1702.00911.

The Thermodynamic Database Database

Zi-Kui Liu, Axel van de Walle, Chiraag Nataraj, 2018, Calphad.

First principles phase diagram calculations for the wurtzite-structure systems AlN–GaN, GaN–InN, and AlN–InN

U. Kattner, B. Burton, A. Walle, 2006 .

Thorium and Rare Earth Monoxides and Related Phases

A. Navrotsky, S. Ushakov, D. Gilbert, 2023, Materials.

First-Principles Alloy Thermodynamics

A. Walle, 2010 .

A complete representation of structure-property relationships in crystals.

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

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

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

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

Axel van de Walle, Qi-Jun Hong, Qi-Jun Hong, 2016 .

CORRECTING OVERBINDING IN LOCAL-DENSITY-APPROXIMATION CALCULATIONS

G. Ceder, A. Walle, 1999 .

Assessing Phase Diagram Accuracy

Qi-Jun Hong, A. Walle, 2019, Journal of Phase Equilibria and Diffusion.

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

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

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.

Surface energetics and structure of the Ge wetting layer on Si(100)

M. Beck, M. Asta, A. Walle, 2004 .

First-Principles Calculation of the Cu-Li Phase Diagram

W. Gasior, Z. Moser, A. Walle, 2004 .

Institute of Physics Publishing Modelling and Simulation in Materials Science and Engineering Self-driven Lattice-model Monte Carlo Simulations of Alloy Thermodynamic Properties and Phase Diagrams

A. van de Walle, M. Asta, M. Asta, 2002 .

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

Yi Wang, Axel van de Walle, Dongwon Shin, 2007, 0709.2302.

Virtual microphone sensing through vibro-acoustic modelling and Kalman filtering

Wim Desmet, Frank Naets, A. van de Walle, 2018 .

First-principles study of interfacial boundaries in Ni-Ni3Al

C. Woodward, M. Asta, D. Trinkle, 2014 .

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

Axel van de Walle, Eric Cockayne, E. Cockayne, 2009, 0908.0659.

Adaptive cluster expansions and redox-dependent atomic ordering

D. Ellis, P. Dalach, A. Walle, 2014 .

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

M. C. Valsakumar, B. Panigrahi, C. Ravi, 2012 .

High-throughput calculations in the context of alloy design

Mark Asta, M. Asta, A. van de Walle, 2019, MRS Bulletin.

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.

A simple method for computing the formation free energies of metal oxides

A. Navrotsky, S. Ushakov, Hantong Chen, 2021 .

Entropic stabilization and retrograde solubility in Zn_4Sb_3

G. J. Snyder, E. Toberer, G. Pomrehn, 2010, 1010.4795.

First-principles phase diagram calculations for the system NaCl–KCl: The role of excess vibrational entropy

Axel van de Walle, Benjamin P. Burton, B. Burton, 2006 .

Special glass structures for first principles studies of bulk metallic glasses

J. Schroers, S. Curtarolo, Hagen Eckert, 2023, Acta Materialia.

Interatomic potentials for mixed oxide and advanced nuclear fuels

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

Ab initio construction of interatomic potentials for uranium dioxide across all interatomic distances

Axel van de Walle, Pratyush Tiwary, Niels Gronbech-Jensen, 2009, 0906.0998.

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.

Vibrational thermodynamics: coupling of chemical order and size effects

G. Ceder, D. Morgan, D. Fontaine, 2000 .

Intrinsic Defects and Dopability of Zinc Phosphide

S. Demers, A. Walle, 2012, 1203.0584.

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

C. Woodward, R. Sun, A. Walle, 2017 .

Rapid screening of high-throughput ground state predictions

Axel van de Walle, Sayan Samanta, Sayan Samanta, 2021, 2204.08963.

First-principles thermodynamic modeling of lanthanum chromate perovskites

D. Ellis, P. Dalach, A. Walle, 2012 .

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

S. Kadkhodaei, A. Walle, 2018 .

Free Energy for Protonation Reaction in Lithium-Ion Battery Cathode Materials

R. Benedek, M. Thackeray, A. Walle, 2008 .

Pourbaix-like phase diagram for lithium manganese spinels in acid

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

Methods for First-Principles Alloy Thermodynamics

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

Computational investigation of the phase stability and the electronic properties for Gd-doped HfO2

Y. Xiong, H. Tu, J. Du, 2014 .

Ab initio thermodynamics of intrinsic oxygen vacancies in ceria

C. Gopal, A. Walle, 2012, 1206.5429.

Surface segregation in nanoparticles from first principles: The case of FePt

Stefano Curtarolo, W. H. Butler, A. van de Walle, 2009, 0905.2917.

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.

First-principles computation of the vibrational entropy of ordered and disordered Pd 3 V

A. van de Walle, G. Ceder, G. Ceder, 2000 .

First-Principles Computation of the Vibrational Entropy of Ordered and Disordered Ni3Al

Gerbrand Ceder, Umesh V. Waghmare, A. van de Walle, 1998 .

Automating impurity-enhanced antiphase boundary energy calculations from ab initio Monte Carlo

R. Sun, A. Walle, 2016 .

A Review of Enhanced Sampling Approaches for Accelerated Molecular Dynamics

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

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

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

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

Axel van de Walle, Ruoshi Sun, Qi-Jun Hong, 2017 .

Software tools for thermodynamic calculation of mechanically unstable phases from first-principles data

Axel van de Walle, Sara Kadkhodaei, S. Kadkhodaei, 2020, Comput. Phys. Commun..

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

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

Cluster expansion Monte Carlo study of phase stability of vanadium nitrides

M. C. Valsakumar, H. Sahu, C. Ravi, 2010 .

Tetrahedron-tiling method for crystal structure prediction

J. Yasi, Qi-Jun Hong, A. Walle, 2017, 1702.08576.

Melting temperature of tungsten from two ab initio approaches

Dario Alfè, A. van de Walle, L. G. Wang, 2011 .

M. Asta, G. Ghosh, A. Walle, 2008 .

Magnetic nanoparticles in regenerative medicine: what of their fate and impact in stem cells?

C. Wilhelm, A. B. Van de Walle, N. Luciani, 2020, Materials Today Nano.

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

M. Asta, M. Jong, L. Qi, 2016 .

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

M. C. Valsakumar, B. Panigrahi, C. Ravi, 2012 .

First-principles investigation of perfect and diffuse antiphase boundaries in HCP-based Ti-Al alloys

M. Asta, A. Walle, 2002 .

Free Energies for Acid Attack Reactions of Lithium Cobaltate

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

high temperature and structure of cubic and HfO2.

C. Benmore, A. Navrotsky, S. Ushakov, 2018 .

First-principles thermodynamics of coherent interfaces in samarium-doped ceria nanoscale superlattices.

D. Ellis, A. van de Walle, A van de Walle, 2007, Physical review letters.

Self-driven lattice-model Monte Carlo simulations of alloy thermodynamic properties and phase diagrams

M. Asta, A. Walle, 2002, cond-mat/0201473.

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

David L. Olmsted, Mark Asta, Axel van de Walle, 2012 .

First-principles thermodynamic modeling of atomic ordering in yttria-stabilized zirconia

D. Ellis, P. Dalach, A. Walle, 2010 .

Adaptive model reduction technique for large-scale dynamical systems with frequency-dependent damping

Bert Pluymers, Wim Desmet, Hui Zheng, 2018 .

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

A. Minor, M. Asta, M. Sluiter, 2015, Physical review letters.

Symmetry-adapted bases for the parametrization of anisotropic properties

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

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

B. Burton, A. Walle, 2012 .

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

H. Stokes, B. Burton, A. Walle, 2011, 1107.4300.

CALPHAD : Computer Coupling of Phase Diagrams and Thermochemistry

A. Walle, M. D. Jong, M. Asta, 2013 .

Relation between the iodine azide test and the TTCA test for exposure to carbon disulphide.

C. V. Van Peteghem, A. van de Walle, M. Vanhoorne, 1984, British journal of industrial medicine.