Methods for First-Principles Alloy Thermodynamics

Efficient stochastic generation of special quasirandom structures

(2013) A. van de Walle et al.   CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY

Compressive sensing as a paradigm for building physics models

(2013) Lance J. Nelson et al.   PHYSICAL REVIEW B

Anharmonic vibrational properties in periodic systems: energy, electron-phonon coupling, and stress

(2013) Bartomeu Monserrat et al.   PHYSICAL REVIEW B

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

(2013) Pratyush Tiwary et al.   PHYSICAL REVIEW B

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

(2012) Benjamin Paul Burton et al.   CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY

Direct first-principles chemical potential calculations of liquids

(2012) Qi-Jun Hong et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2012) Benjamin Paul Burton et al.   JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN

First-principles thermodynamic modeling of lanthanum chromate perovskites

(2012) P. Dalach et al.   PHYSICAL REVIEW B

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

(2012) C. Ravi et al.   PHYSICAL REVIEW B

Ab initioelastic tensor of cubic Ti0.5Al0.5N alloys: Dependence of elastic constants on size and shape of the supercell model and their convergence

(2012) Ferenc Tasnádi et al.   PHYSICAL REVIEW B

Ab initiothermodynamics of intrinsic oxygen vacancies in ceria

(2012) Chirranjeevi Balaji Gopal et al.   PHYSICAL REVIEW B

Intrinsic defects and dopability of zinc phosphide

(2012) Steven Demers et al.   PHYSICAL REVIEW B

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

(2011) B. P. Burton et al.   JOURNAL OF APPLIED PHYSICS

Predicted Electronic and Thermodynamic Properties of a Newly Discovered Zn8Sb7Phase

(2011) Gregory S. Pomrehn et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Melting temperature of tungsten from twoab initioapproaches

(2011) L. G. Wang et al.   PHYSICAL REVIEW B

Entropic stabilization and retrograde solubility in Zn4Sb3

(2011) Gregory S. Pomrehn et al.   PHYSICAL REVIEW B

Structural Relationship between Negative Thermal Expansion and Quartic Anharmonicity of CubicScF3

(2011) Chen W. Li et al.   PHYSICAL REVIEW LETTERS

Electronic Correlations at theα−γStructural Phase Transition in Paramagnetic Iron

(2011) I. Leonov et al.   PHYSICAL REVIEW LETTERS

ATAT@WIEN2k: An interface for cluster expansion based on the linearized augmented planewave method

(2010) Monodeep Chakraborty et al.   COMPUTER PHYSICS COMMUNICATIONS

Cluster expansion Monte Carlo study of phase stability of vanadium nitrides

(2010) C. Ravi et al.   PHYSICAL REVIEW B

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

(2010) P. Dalach et al.   PHYSICAL REVIEW B

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

(2010) Eric Cockayne et al.   PHYSICAL REVIEW B

Exact expressions for structure selection in cluster expansions

(2010) Tim Mueller et al.   PHYSICAL REVIEW B

Generation and performance of special quasirandom structures for studying the elastic properties of random alloys: Application to Al-Ti

(2010) Johann von Pezold et al.   PHYSICAL REVIEW B

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

(2009) Axel van de Walle   CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY

Pourbaix-like phase diagram for lithium manganese spinels in acid

(2009) R. Benedek et al.   JOURNAL OF MATERIALS CHEMISTRY

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

(2009) Paolo Giannozzi et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

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

(2009) O. Adjaoud et al.   PHYSICAL REVIEW B

Bayesian approach to cluster expansions

(2009) Tim Mueller et al.   PHYSICAL REVIEW B

Cluster expansion method for multicomponent systems based on optimal selection of structures for density-functional theory calculations

(2009) Atsuto Seko et al.   PHYSICAL REVIEW B

First-Principles Calculations of Free Energies of Unstable Phases: The Case of fcc W

(2009) V. Ozolins   PHYSICAL REVIEW LETTERS

Vibrational thermodynamics of materials

(2009) Brent Fultz   PROGRESS IN MATERIALS SCIENCE

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

(2008) G. Ghosh et al.   ACTA MATERIALIA

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

(2008) R. Benedek et al.   CHEMISTRY OF MATERIALS

Open source software for materials and process modeling

(2008) Adam C. Powell et al.   JOM

Free Energies for Acid Attack Reactions of Lithium Cobaltate

(2008) R. Benedek et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

A complete representation of structure–property relationships in crystals

(2008) A. van de Walle   NATURE MATERIALS

Bayesian approach to the calculation of lateral interactions: NO/Rh(111)

(2008) A. P. J. Jansen et al.   PHYSICAL REVIEW B

Algorithm for generating derivative structures

(2008) Gus L. W. Hart et al.   PHYSICAL REVIEW B

Free energy of bcc iron: Integratedab initioderivation of vibrational, electronic, and magnetic contributions

(2008) F. Körmann et al.   PHYSICAL REVIEW B

Configurational thermodynamics of alloys from first principles: effective cluster interactions

(2008) A V Ruban et al.   REPORTS ON PROGRESS IN PHYSICS