Breakdown of the arrhenius law in describing vacancy formation energies: The importance of local anharmonicity revealed by Ab initio thermodynamics

Physical Review X

Volumn 4, Issue 1, 2014, Pages

  Glensk, A ^a   Grabowski, B ^a   Hickel, T ^a   Neugebauer, J ^a  

^a MAX PLANCK INSTITUT FÜR EISENFORSCHUNG GMBH   (Germany)

Author keywords

Computational physics; Condensed matter physics; Materials science

Indexed keywords

CONDENSED MATTER PHYSICS; ENTHALPY; EXTRAPOLATION; MATERIALS SCIENCE; POSITRON ANNIHILATION SPECTROSCOPY; TEMPERATURE DISTRIBUTION; THERMODYNAMICS;

AB INITIO THERMODYNAMICS; ANHARMONIC CONTRIBUTIONS; COMPUTATIONAL PHYSICS; ENERGY OF VACANCY FORMATIONS; EXCHANGE-CORRELATION FUNCTIONALS; EXPERIMENTAL FORMATION; TEMPERATURE DEPENDENCE; VACANCY FORMATION ENERGIES;

VACANCIES;

EID: 84899752446     PISSN: None     EISSN: 21603308     Source Type: Journal    
DOI: 10.1103/PhysRevX.4.011018     Document Type: Article

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