ICAMS / Interdisciplinary Centre for Advanced Materials Simulation

Advanced Study Group Ab Initio Based Modelling (ABM)

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

Y. Gong, B. Grabowski, A. Glensk, F. Körmann, J. Neugebauer, R. C. Reed.

Physical Review B, 97, 214106, (2018)

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.

DOI: 10.1103/PhysRevB.97.214106
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