Temperature dependence of the Gibbs energy of vacancy formation of fcc Ni

Quantum-mechanical calculations are used to determine the temperature dependence of the Gibbs energy of vacancy formation in nickel. Existing data reveal a discrepancy between the high-temperature estimates from experiments and low-temperature approximations from density functional theory. Our finit...

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Bibliographic Details
Published in:Physical review. B 2018-06, Vol.97 (21), Article 214106
Main Authors: Gong, Yilun, Grabowski, Blazej, Glensk, Albert, Körmann, Fritz, Neugebauer, Jörg, Reed, Roger C.
Format: Article
Language:English
Subjects:
Anharmonicity
Density functional theory
Magnetism
Mathematical analysis
Nickel
Temperature dependence
Vacancies
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Summary:Quantum-mechanical calculations are used to determine the temperature dependence of the Gibbs energy of vacancy formation in nickel. Existing data reveal a discrepancy between the high-temperature estimates from experiments and low-temperature approximations from density functional theory. Our finite-temperature calculations-which include the effects of magnetism and fully interacting phonon vibrations-demonstrate that this discrepancy is mostly caused by the previously neglected explicit anharmonic contribution.
ISSN:2469-9950
2469-9969
DOI:10.1103/PhysRevB.97.214106