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

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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.

About the authors

M. V. Matyunina

South Ural State University (National Research University)

Email: matunins.fam@mail.ru
Chelyabinsk, 454080 Russia

M. A. Zagrebin

Chelyabinsk State University; South Ural State University (National Research University)

Email: matunins.fam@mail.ru
Chelyabinsk, 454001 Russia; Chelyabinsk, 454080 Russia

V. V. Sokolovskiy

Chelyabinsk State University; National University of Science and Technology Moscow Institute of Steels and Alloys

Email: matunins.fam@mail.ru
Chelyabinsk, 454001 Russia; Moscow, 119049 Russia

V. D. Buchelnikov

Chelyabinsk State University

Author for correspondence.
Email: matunins.fam@mail.ru
Chelyabinsk, 454001 Russia

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