This article is cited in 1 paper

Physics

Investigations of properties of Fe-Ga alloys from ab initio calculations

M. V. Matyunina^a, M. A. Zagrebin^ab, V. V. Sokolovskiy^ac, V. D. Buchel'nikov<sup>a

a</sup> Chelyabinsk State University, Chelyabinsk, Russia
^b South Ural State University (National Research University), Chelyabinsk, Russia
^c National University of Science and Technology «MISIS», Moscow, Russia

Abstract: In this paper the results of a study of crystal structure and magnetic properties of Fe$_{1-x}$Ga$_x$ ($x = 0.0$–$0.30$) alloys obtained using the density functional theory, taking into account the various approximations of the exchange-correlation energy are presented. Based on calculations of equilibrium energy for the phases A2, D0$_3$, and L1$_2$ the phase diagram of the alloys Fe$_{1-x}$Ga$_x$ is constructed. It was shown, that on this diagram the sequences of the phase transitions for 0.25 and 0.27 Ga concentration allows us to describe experimentally observed sequences of phase transitions.

Keywords: Fe-Ga alloys, density functional theory, exchange-correlation potential, crystal structure.

UDC: 538.9

Received: 22.05.2017
Revised: 22.06.2017

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