TY - JOUR
T1 - Temperature-dependent phonon spectra of magnetic random solid solutions
AU - Ikeda, Yuji
AU - Körmann, Fritz
AU - Dutta, Biswanath
AU - Carreras, Abel
AU - Seko, Atsuto
AU - Neugebauer, Jörg
AU - Tanaka, Isao
PY - 2018
Y1 - 2018
N2 - 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.
AB - 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.
KW - Computational methods
KW - Magnetic properties and materials
KW - Mechanical properties
UR - http://resolver.tudelft.nl/uuid:80a31b9a-3d11-4f2c-a4cc-f0c2e757e8b8
UR - http://www.scopus.com/inward/record.url?scp=85042699761&partnerID=8YFLogxK
U2 - 10.1038/s41524-018-0063-1
DO - 10.1038/s41524-018-0063-1
M3 - Article
AN - SCOPUS:85042699761
SN - 2057-3960
VL - 4
JO - npj Computational Materials
JF - npj Computational Materials
IS - 1
M1 - 7
ER -