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.

Details

Title
Temperature-dependent phonon spectra of magnetic random solid solutions
Author
Ikeda, Yuji 1   VIAFID ORCID Logo  ; Körmann, Fritz 2   VIAFID ORCID Logo  ; Dutta, Biswanath 3   VIAFID ORCID Logo  ; Carreras, Abel 4 ; Seko, Atsuto 5 ; Neugebauer, Jörg 3 ; Tanaka, Isao 6 

1  Department of Materials Science and Engineering, Kyoto University, Kyoto, Japan; Center for Elements Strategy Initiative for Structural Materials (ESISM), Kyoto University, Kyoto, Japan; Max-Planck-Institut für Eisenforschung GmbH, Düsseldorf, Germany 
2  Max-Planck-Institut für Eisenforschung GmbH, Düsseldorf, Germany; Department of Materials Science and Engineering, Delft University of Technology, Delft, Netherlands 
3  Max-Planck-Institut für Eisenforschung GmbH, Düsseldorf, Germany 
4  Department of Materials Science and Engineering, Kyoto University, Kyoto, Japan 
5  Department of Materials Science and Engineering, Kyoto University, Kyoto, Japan; Center for Elements Strategy Initiative for Structural Materials (ESISM), Kyoto University, Kyoto, Japan; Precursory Research for Embryonic Science and Technology (PRESTO), Japan Science and Technology Agency (JST), Kawaguchi, Japan; Center for Materials Research by Information Integration, National Institute for Materials Science (NIMS), Tsukuba, Japan 
6  Department of Materials Science and Engineering, Kyoto University, Kyoto, Japan; Center for Elements Strategy Initiative for Structural Materials (ESISM), Kyoto University, Kyoto, Japan; Center for Materials Research by Information Integration, National Institute for Materials Science (NIMS), Tsukuba, Japan; Nanostructures Research Laboratory, Japan Fine Ceramics Center, Nagoya, Japan 
Pages
1-7
Publication year
2018
Publication date
Feb 2018
Publisher
Nature Publishing Group
e-ISSN
20573960
Source type
Scholarly Journal
Language of publication
English
DOI
https://doi.org/10.1038/s41524-018-0063-1
ProQuest document ID
2009220348
Copyright
© 2018. This work is published under http://creativecommons.org/licenses/by/4.0/ (the “License”). Notwithstanding the ProQuest Terms and Conditions, you may use this content in accordance with the terms of the License.