Print Email Facebook Twitter Temperature dependence of the Gibbs energy of vacancy formation of fcc Ni Title Temperature dependence of the Gibbs energy of vacancy formation of fcc Ni Author Gong, Yilun (University of Oxford) Grabowski, Blazej (Max-Planck-Institut für Eisenforschung) Glensk, Albert (Max-Planck-Institut für Eisenforschung) Körmann, F.H.W. (TU Delft (OLD) MSE-7; Max-Planck-Institut für Eisenforschung) Neugebauer, Jörg (Max-Planck-Institut für Eisenforschung) Reed, Roger C. (University of Oxford; Max-Planck-Institut für Eisenforschung) Date 2018 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. To reference this document use: http://resolver.tudelft.nl/uuid:4d5e6e66-87b9-4e92-9f2a-bf29eafed458 DOI https://doi.org/10.1103/PhysRevB.97.214106 ISSN 2469-9950 Source Physical Review B, 97 (21) Part of collection Institutional Repository Document type journal article Rights © 2018 Yilun Gong, Blazej Grabowski, Albert Glensk, F.H.W. Körmann, Jörg Neugebauer, Roger C. Reed Files PDF PhysRevB.97.214106.pdf 1.34 MB Close viewer /islandora/object/uuid:4d5e6e66-87b9-4e92-9f2a-bf29eafed458/datastream/OBJ/view