The Effect of Doping with Al on the Stability of D03 and L12 Phases
in Fe73.44(Ga,Al)26.56 Alloys: Ab Initio Calculation
and Monte Carlo Modeling

M. V. Matyunina; Матюнина М. В.; M. A. Zagrebin; Загребин М. А.; V. V. Sokolovskiy; Соколовский В. В.; V. D. Buchelnikov; Бучельников В. Д.

doi:10.31857/S001532302260126X

The Effect of Doping with Al on the Stability of D03 and L12 Phases in Fe73.44(Ga,Al)26.56 Alloys: Ab Initio Calculation and Monte Carlo Modeling

Authors: Matyunina M.V.¹, Zagrebin M.A.²^,1, Sokolovskiy V.V.²^,3, Buchelnikov V.D.²
Affiliations:
1. South Ural State University (National Research University)
2. Chelyabinsk State University
3. National University of Science and Technology Moscow Institute of Steels and Alloys
Issue: Vol 124, No 1 (2023)
Pages: 98-105
Section: СТРУКТУРА, ФАЗОВЫЕ ПРЕВРАЩЕНИЯ И ДИФФУЗИЯ
URL: https://journals.rcsi.science/0015-3230/article/view/139364
DOI: https://doi.org/10.31857/S001532302260126X
EDN: https://elibrary.ru/KQKUTU
ID: 139364

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Abstract
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Abstract

The effect of doping with Al on the stability of D03 and L12 phases was studied in the magnetostric-tion Fe–Ga and Fe–Ga–Al alloys with a high content of nonmagnetic atoms of ≈27 at %. For the studied D03 and L12 structures, the tetragonal shear modules C' = (C11 – C12)/2 and the Debye temperatures ΘD were found by the methods of density functional theory. The replacement of 4.58 at % of Ga by Al atoms was shown to lead to an increase in ΘD and a decrease in C′. Using the combined approach ab initio and Monte Carlo modeling, the calculations of free energies were performed, and the D03–L12 phase transition temperatures were determined. The Al addition to the Fe–Ga system was shown to decrease the difference between the energies of the D03 and L12 structures.

Keywords

Fe–Ga alloys, phase transitions, ab initio calculations, Monte Carlo modeling

References

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