Temperature-dependent phonon spectra of magnetic random solid solutions

Journal article (2018)

Authors

Yuji Ikeda Kyoto University, Max-Planck-Institut für Eisenforschung
F.H.W. Körmann (OLD) MSE-7 , Max-Planck-Institut für Eisenforschung
Biswanath Dutta Max-Planck-Institut für Eisenforschung
Abel Carreras Kyoto University
Atsuto Seko Japan Science and Technology Agency, National Institute for Materials Science, Kyoto University
Jörg Neugebauer Max-Planck-Institut für Eisenforschung
Isao Tanaka National Institute for Materials Science, Kyoto University
Research Group
(OLD) MSE-7
Copyright: © 2018 Yuji Ikeda, F.H.W. Körmann, Biswanath Dutta, Abel Carreras, Atsuto Seko, Jörg Neugebauer, Isao Tanaka
DOI: https://doi.org/10.1038/s41524-018-0063-1
Mechanical properties Computational methods Magnetic properties and materials
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Published Date

2018

Language

English

Research Group

(OLD) MSE-7

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.