Abstract
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.
Original language | English |
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Article number | 214106 |
Number of pages | 8 |
Journal | Physical Review B |
Volume | 97 |
Issue number | 21 |
DOIs | |
Publication status | Published - 2018 |