|
This article is cited in 2 scientific papers (total in 2 papers)
International conference ''Phase transitions, critical and nonlinear phenomena in condensed matter'', Makhachkala, September 15-20, 2019
Metals
Ab initio studies of phase transformations in Fe$_{100-x}$Si$_{x}$
M. A. Zagrebinab, M. V. Matyuninaa, A. B. Koshkina, V. D. Buchel'nikova, V. V. Sokolovskiya a Chelyabinsk State University
b South Ural State University, Chelyabinsk
Abstract:
A concentration phase diagram for Fe$_{100-x}$Si$_{x}$ (9.375 $\le x \le$ 25.0 at %) alloys has been built on the base of the structural and magnetic phase transition temperatures estimated theoretically from the first principles. The structural phase transition temperatures for the experimentally observed crystal structures are obtained from the geometric optimization of the crystal structure. The Curie temperatures are estimated in a molecular field approximation using the constants of magnetic exchange interaction calculated ab initio. As temperature increases, the structural transitions from the ordered cubic phase to a completely disordered structure occur via a partially disordered structure over the entire concentration range. As for the magnetic transformations, the ferromagnet–paramagnet transition is observed for all the compositions, but in various crystal phases.
Keywords:
phase diagram, ab initio, crystal structure, exchange interaction, mean field approximation.
Received: 30.12.2019 Revised: 30.12.2019 Accepted: 10.01.2020
Citation:
M. A. Zagrebin, M. V. Matyunina, A. B. Koshkin, V. D. Buchel'nikov, V. V. Sokolovskiy, “Ab initio studies of phase transformations in Fe$_{100-x}$Si$_{x}$”, Fizika Tverdogo Tela, 62:5 (2020), 655–659; Phys. Solid State, 62:5 (2020), 739–743
Linking options:
https://www.mathnet.ru/eng/ftt8417 https://www.mathnet.ru/eng/ftt/v62/i5/p655
|
Statistics & downloads: |
Abstract page: | 62 | Full-text PDF : | 13 |
|