Temperature dependence of the Gibbs energy of vacancy formation of fcc Ni
Yilun Gong (University of Oxford)
B Grabowski (Max-Planck-Institut für Eisenforschung)
A Glensk (Max-Planck-Institut für Eisenforschung)
Fritz Kormann (Max-Planck-Institut für Eisenforschung, TU Delft - (OLD) MSE-7)
Jörg Neugebauer (Max-Planck-Institut für Eisenforschung)
Roger C. Reed (Max-Planck-Institut für Eisenforschung, University of Oxford)
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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.
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