Impact of magnetic fluctuations on lattice excitations in fcc nickel

Fritz Kormann, Pui Wai Ma, Sergei L. Dudarev, Jörg Neugebauer

    Research output: Contribution to journalArticleScientificpeer-review

    15 Citations (Scopus)

    Abstract

    The spin-space averaging formalism is applied to compute atomic forces and phonon spectra for magnetically excited states of fcc nickel. Transverse and longitudinal magnetic fluctuations are taken into account by a combination of magnetic special quasi random structures and constrained spin-density-functional theory. It turns out that for fcc Ni interatomic force constants and phonon spectra are almost unaffected by both kinds of spin fluctuations. Given the computational expense to simulate coupled magnetic and atomic fluctuations, this insight facilitates computational modeling of magnetic alloys such as Ni-based superalloys.

    Original languageEnglish
    Article number076002
    Number of pages5
    JournalJournal of Physics: Condensed Matter
    Volume28
    Issue number7
    DOIs
    Publication statusPublished - 2016

    Keywords

    • density functional theory
    • magnon-phonon coupling
    • nickel
    • phonon dispersion
    • spin fluctuations

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