Temperature-dependent phonon spectra of magnetic random solid solutions

Yuji Ikeda, Fritz Körmann, Biswanath Dutta, Abel Carreras, Atsuto Seko, Jörg Neugebauer, Isao Tanaka

Research output: Contribution to journalArticleScientificpeer-review

12 Citations (Scopus)
22 Downloads (Pure)

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.

Original languageEnglish
Article number7
Number of pages7
Journalnpj Computational Materials
Volume4
Issue number1
DOIs
Publication statusPublished - 2018

Keywords

  • Computational methods
  • Magnetic properties and materials
  • Mechanical properties

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