Vestnik Yuzhno-Ural'skogo Gosudarstvennogo Universiteta. Seriya "Matematika. Mekhanika. Fizika"
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Vestnik Yuzhno-Ural'skogo Gosudarstvennogo Universiteta. Seriya "Matematika. Mekhanika. Fizika", 2021, Volume 13, Issue 1, Pages 52–58
DOI: https://doi.org/10.14529/mmph210106
(Mi vyurm473)
 

Physics

First-principles studies of the phase transitions in Fe-Si alloys

A. B. Koshkina, M. A. Zagrebinba, V. V. Sokolovskiya, V. D. Buchel'nikova

a Chelyabinsk State University, Chelyabinsk, Russian Federation
b South Ural State University, Chelyabinsk, Russian Federation
References:
Abstract: In this paper, the structural and magnetic properties of Fe$_{100-x}$Si$_{x}$ alloys ($10 \le x \le 25,0$ at.%) were calculated. The structural phase transition temperatures for the crystal structures A2, B2, and D03 were estimated from the geometry optimization. The Curie temperatures were calculated in a molecular-field approximation using the constants of magnetic exchange interaction calculated ab initio. For all the considered concentrations, with the temperature increase, we observed the structural transitions from the ordered cubic phase to a disordered structure, with the intermediate stage of a partially disordered state. The ferromagnet-paramagnet transition was observed for all the compositions, though in various crystal phases.
Keywords: Fe-Si, phase diagram, first-principles calculations, molecular-field approximation.
Funding agency Grant number
Ministry of Science and Higher Education of the Russian Federation 075-00250-20-03
This work was performed with the support of the Ministry of Science and Higher Education of the Russian Federation within the framework of the Russian State Assignment under contract No. 075-00250-20-03 (sections 2 and 3). A. Koshkin gratefully acknowledges the Advanced science research foundation of the Chelyabinsk State University.
Received: 21.01.2021
Document Type: Article
UDC: 537.9
Language: English
Citation: A. B. Koshkin, M. A. Zagrebin, V. V. Sokolovskiy, V. D. Buchel'nikov, “First-principles studies of the phase transitions in Fe-Si alloys”, Vestn. Yuzhno-Ural. Gos. Un-ta. Ser. Matem. Mekh. Fiz., 13:1 (2021), 52–58
Citation in format AMSBIB
\Bibitem{KosZagSok21}
\by A.~B.~Koshkin, M.~A.~Zagrebin, V.~V.~Sokolovskiy, V.~D.~Buchel'nikov
\paper First-principles studies of the phase transitions in Fe-Si alloys
\jour Vestn. Yuzhno-Ural. Gos. Un-ta. Ser. Matem. Mekh. Fiz.
\yr 2021
\vol 13
\issue 1
\pages 52--58
\mathnet{http://mi.mathnet.ru/vyurm473}
\crossref{https://doi.org/10.14529/mmph210106}
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