Abstract
A concentration phase diagram for Fe100 – xSix (9.375 ≤ x ≤ 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.
Similar content being viewed by others
REFERENCES
D. Leong, M. Harry, K. J. Reeson, and K. P. Homewood, Nature (London, U.K.) 387, 686 (1997).
K. Seo, S. Lee, Y. Jo, M. H. Jung, J. Kim, D. G. Churchill, and B. Kim, J. Phys. Chem. C 113, 6902 (2009).
W. A. Hines, A. H. Menotti, J. I. Budnick, T. J. Burch, T. Litrenta, V. Niculescu, and K. Raj, Phys. Rev. B 13, 4060 (1976).
J. Kudrnovský, N. E. Christensen, and O. K. Andersen, Phys. Rev. B 43, 5924 (1991).
A. Ionescu, C. A. F. Vaz, T. Trypiniotis, C. M. Gürtler, H. García-Miquel, J. A. C. Bland, M. E. Vickers, R. M. Dalgliesh, S. Langridge, Y. Bugoslavsky, Y. Miyoshi, L. F. Cohen, and K. R. A. Ziebeck, Phys. Rev. B 71, 094401 (2005).
T. J. Burch, T. Litrenta, and J. I. Budnick, Phys. Rev. Lett. 33, 421 (1974).
Y. N. Zhang, J. X. Cao, I. Barsukov, J. Lindner, B. Krumme, H. Wende, and R. Q. Wu, Phys. Rev. B 81, 144418 (2010).
G. Kresse and J. Furthmüller, Phys. Rev. B 54, 11169 (1996).
G. Kresse and D. Joubert, Phys. Rev. B 59, 1758 (1999).
H. Ebert, D. Ködderitzsch, and J. Minár, Rep. Prog. Phys. 74, 096501 (2011).
J. P. Perdew, K. Burke, and M. Enzerhof, Phys. Rev. Lett. 77, 3865 (1996).
H. J. Monkhorst and J. D. Pack, Phys. Rev. B 13, 5188 (1976).
M. V. Matyunina, M. A. Zagrebin, V. V. Sokolovskiy, O. O. Pavlukhina, V. D. Buchelnikov, A. M. Balagurov, and I. S. Golovin, Phase Trans. 92, 101 (2019).
S. H. Vosko, L. Wilk, and M. Nusair, Can. J. Phys. 58, 1200 (1980).
P. W. Anderson, Solid State Phys. 14, 99 (1963).
L. K. Varga, F. Mazaleyrat, J. Kovac, and J. M. Greneche, J. Phys.: Condens. Matter 14, 1985 (2002).
S. Miraghaei, P. Abachi, H. R. Madaah-Hosseini, and A. Bahrami, J. Mater. Proc. Tech. 203, 554 (2008).
T. Khmelevska, S. Khmelevskyi, A. V. Ruban, and P. Mohn, J. Phys.: Condens. Matter 18, 6677 (2006).
J. Kudrnovský, V. Drchal, L. Bergqvist, J. Rusz, I. Tu-rek, B. Újfalussy, and I. Vincze, Phys. Rev. B 90, 134408 (2014).
P. C. Shyni and A. Perumal, IEEE T. Magn. 50, 2101904 (2014).
O. Kubaschewski, Iron Binary Phase Diagrams (Springer, Berlin, 1982).
Funding
This work was supported by the Russian Science Foundation, project no. 18-12-00283.
Author information
Authors and Affiliations
Corresponding author
Ethics declarations
The authors declare that they have no conflicts of interest.
Additional information
Translated by Yu. Ryzhkov
Rights and permissions
About this article
Cite this article
Zagrebin, M.A., Matyunina, M.V., Koshkin, A.B. et al. Ab Initio Studies of Phase Transformations in Fe100 – xSix. Phys. Solid State 62, 739–743 (2020). https://doi.org/10.1134/S1063783420050327
Received:
Revised:
Accepted:
Published:
Issue Date:
DOI: https://doi.org/10.1134/S1063783420050327