Disordering in Fe3Ga alloy of D03 structure: Effect on stability and magnetostriction


Inerbaev T. Abuova A. Dauletbekova A. Kawazoe Y. Umetsu R.
5 January 2023Elsevier B.V.

Computational Materials Science
2023#216

The effect of the structural disorder and Ga content variation on the mechanical stability and magnetostrictive properties of the Fe3Ga alloy of structure D03 was studied by density functional theory methods. There are contradictions between experimental data and simulation results for the compound under investigation. Calculations show that, in contrast to the experimental results, the magnetostriction coefficient should be negative. In addition, the energy-strain simulation predicts the mechanical instability of the perfect D03 lattice. Here it is demonstrated that the permutation of Fe and Ga atoms stabilizes the Fe–25Ga structure. However, the sign of the magnetostriction coefficient remains negative. The further structure modification by partially replacing Fe atoms with Ga leads to a change in the sign of the magnetostriction coefficient in agreement with the experiment.

Density functional theory , Electronic structure , Fe–Ga alloy , Magnetostriction

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Sobolev Institute of Geology and Minerology, Siberian Branch of the Russian Academy of Sciences, Novosibirsk, 630090, Russian Federation
L.N. Gumilyov Eurasian National University, Astana, 010008, Kazakhstan
New Industry Creation Hatchery Center, Tohoku University, 4-4-6 Aramaki-aza-Aoba, Sendai, Aoba-ku, 980-8579, Japan
Physics and Nanotechnology, SRM Institute of Science and Technology, Tamil Nadu, Kattankulathur, 603203, India
School of Physics, Institute of Science, Suranaree University of Technology, 111 University Avenue, Nakhon Ratchasima, 30000, Thailand
Institute for Materials Research, Tohoku University, Sendai, 980-8577, Japan

Sobolev Institute of Geology and Minerology
L.N. Gumilyov Eurasian National University
New Industry Creation Hatchery Center
Physics and Nanotechnology
School of Physics
Institute for Materials Research

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