Effect of Rare-Earth Element Doping on Fe-Ga Alloys Properties: Tab Initio and Monte Carlo Modelling

In this paper, we study the effect of a small addition of rare earth elements on the structural, magnetic, and magnetomechanical properties of Fe_80,47Ga_18,75RE_0,78 alloys (RE = Tb, Pr, Er) in the D0_3 phase using the density functional theory and the Monte Carlo method. Geometrical optimization of the crystal lattice performed on a 128-atom supercell showed that one RE substitution atom leads to an increase in the volume per atom of the cell by =1. It is shown that Fe_80,47Ga_18,75RE_0,78 alloys are mechanically stable, however a significant decrease in C' is observed. The addition of RE atoms has a significant effect on the magnetic anisotropy of the alloy and changes the direction of the easy axis from [001] to [111] compared to Fe_81,25Ga_18,75. The highest value of tetragonal magnetostriction \lambda_001=-179*10^-6 is found in the Fe_80,47Ga_18,75Tb_0,78 alloy. The calculated value of the Curie temperature in compositions containing RE is =200 K lower than that of Fe_81,25Ga_18,75, and the lowest value is found in the Fe_80,47Ga_18,75Er_0,78 alloy. This behavior is due to the presence of antiferromagnetic exchange interactions between Er and Fe atoms in the first and second coordination spheres.

Keywords

magnetostriction; Fe-Ga alloys; density functional theory; rare earth elements.

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