Gong, YilunGrabowski, BlazejGlensk, AlbertKörmann, FritzNeugebauer, JörgReed, Roger C.2021-03-182021-03-1820182469-99502469-99691817907794http://nbn-resolving.de/urn:nbn:de:bsz:93-opus-ds-113581http://elib.uni-stuttgart.de/handle/11682/11358http://dx.doi.org/10.18419/opus-11341Quantum-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.eninfo:eu-repo/semantics/openAccess530article