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

Yilun Gong, Blazej Grabowski, Albert Glensk, Fritz Körmann, Jörg Neugebauer, Roger C. Reed*

*Corresponding author for this work

    Research output: Contribution to journalArticleScientificpeer-review

    21 Citations (Scopus)
    35 Downloads (Pure)

    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 languageEnglish
    Article number214106
    Number of pages8
    JournalPhysical Review B
    Volume97
    Issue number21
    DOIs
    Publication statusPublished - 2018

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