Year: 2018
Type: article
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.
Source: npj Computational Materials
Authors: Yuji Ikeda, Fritz Körmann, Biswanath Dutta, Abel Carreras, Atsuto Seko, Jörg Neugebauer, Isao Tanaka
Language: English
Subfield: Materials Chemistry
Field: Materials Science
Domain: Physical Sciences
Open Access status: gold
Estimated APC paid: $3,490
Awards: Anharmonicity of the lattice vibration in shape memory alloys: quantitative analyses based on first-principles calculations, Adaptive nanostructures in next generation metallic materials: Converting mechanically unstable structures into smart engineering alloys, G4760961572, G4932396145, G4934570430, G677164389
OpenAlex ID: W2586598210