Improved method of calculatingab initiohigh-temperature thermodynamic properties with application to ZrC

MEAMfit: A reference-free modified embedded atom method (RF-MEAM) energy and force-fitting code

(2015) Andrew Ian Duff et al.   COMPUTER PHYSICS COMMUNICATIONS

Random phase approximation up to the melting point: Impact of anharmonicity and nonlocal many-body effects on the thermodynamics of Au

(2015) B. Grabowski et al.   PHYSICAL REVIEW B

Understanding Anharmonicity in fcc Materials: From its Origin toab initioStrategies beyond the Quasiharmonic Approximation

(2015) A. Glensk et al.   PHYSICAL REVIEW LETTERS

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

(2013) Bartomeu Monserrat et al.   PHYSICAL REVIEW B

Dynamical stability and phase transition of ZrC under pressure

(2012) Nikita Rathod et al.   PHASE TRANSITIONS

First-principles study of structural stability, electronic and elastic properties of ZrC compounds

(2011) Zengtao Lv et al.   PHYSICA B-CONDENSED MATTER

Temperature-driven phase transitions from first principles including all relevant excitations: The fcc-to-bcc transition in Ca

(2011) B. Grabowski et al.   PHYSICAL REVIEW B

First-principle calculations of the bulk properties of 4d transition metal carbides and nitrides in the rocksalt, zincblende and wurtzite structures

(2010) K.K. Korir et al.   DIAMOND AND RELATED MATERIALS

First-Principles Calculations of the Specific Heats of Cubic Carbides and Nitrides

(2010) Satoshi Iikubo et al.   MATERIALS TRANSACTIONS

Optimizing the MEAM potential for silicon

(2010) Maria Timonova et al.   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

Formation energies of point defects at finite temperatures

(2010) B. Grabowski et al.   PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS

Structural and elastic properties of ZrC under high pressure

(2009) Hongzhi Fu et al.   MATERIALS CHEMISTRY AND PHYSICS

Ab initioup to the melting point: Anharmonicity and vacancies in aluminum

(2009) B. Grabowski et al.   PHYSICAL REVIEW B

Entropy Driven Stabilization of Energetically Unstable Crystal Structures Explained from First Principles Theory

(2008) P. Souvatzis et al.   PHYSICAL REVIEW LETTERS