Temperature-dependent phonon spectra of magnetic random solid solutions

  • Ikeda, Yuji
    Department of Materials Science and Engineering, Kyoto University・Center for Elements Strategy Initiative for Structural Materials (ESISM), Kyoto University・Max-Planck-Institut für Eisenforschung GmbH
  • Körmann, Fritz
    Max-Planck-Institut für Eisenforschung GmbH・Department of Materials Science and Engineering, Delft University of Technology
  • Dutta, Biswanath
    Max-Planck-Institut für Eisenforschung GmbH
  • Carreras, Abel
    Department of Materials Science and Engineering, Kyoto University
  • Seko, Atsuto
    Department of Materials Science and Engineering, Kyoto University・Center for Elements Strategy Initiative for Structural Materials (ESISM), Kyoto University・Precursory Research for Embryonic Science and Technology (PRESTO), Japan Science and Technology Agency (JST)・Center for Materials Research by Information Integration, National Institute for Materials Science (NIMS), Tsukuba
  • Neugebauer, Jörg
    Max-Planck-Institut für Eisenforschung GmbH
  • Tanaka, Isao
    Department of Materials Science and Engineering, Kyoto University・Center for Elements Strategy Initiative for Structural Materials (ESISM), Kyoto University・Center for Materials Research by Information Integration, National Institute for Materials Science (NIMS), Tsukuba・Nanostructures Research Laboratory, Japan Fine Ceramics Center

Abstract

A first-principles-based computational tool for simulating phonons of magnetic random solid solutions including thermal magnetic fluctuations is developed. The method takes fluctuations of force constants due to magnetic excitations as well as due to chemical disorder into account. The developed approach correctly predicts the experimentally observed unusual phonon hardening of a transverse acoustic mode in Fe–Pd an Fe–Pt Invar alloys with increasing temperature. This peculiar behavior, which cannot be explained within a conventional harmonic picture, turns out to be a consequence of thermal magnetic fluctuations. The proposed methodology can be straightforwardly applied to a wide range of materials to reveal new insights into physical behaviors and to design materials through computation, which were not accessible so far.

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