2021/07/19 by Vladimir V. Sokolovskiy, V. V. Sokolovskiy, Olga N. Miroshkina +8 · 1 citation
Engineering · Materials Science · Physics and Astronomy · #Heusler alloys: electronic and magnetic properties #Induction Heating and Inverter Technology #Metallurgical and Alloy Processes #cond-mat.mtrl-sci
paper · pdf · doi:10.48550/arxiv.2107.08804
We have dowloaded updated version arXiv:2109.12005
arxiv created 2021/12/30 · arxiv updated 2022/01/03
On the basis of the density functional calculations in combination with the supercell approach, we report on a complete study of the influences of atomic arrangement and Ni substitution for Al on the ground state structural and magnetic properties for Fe2Ni1+xAl1-x Heusler alloys. We discuss systematically the competition between five cubic Heusler-type structures formed by shuffles of Fe and Ni atoms to reveal routes for improving the phase stability and magnetic properties, in particular magnetocrystalline anisotropy~(MAE). We predict that in case of Fe2NiAl the ground state cubic structure with alternated layers of Fe and Ni possesses the highest uniaxial MAE which twice larger than that for the tetragonal L10 FeNi. The successive Ni doping at Al sublattice leads to a change of ground state structure and to reduce of the MAE. In addition, the phase stability against the decomposition into the stable systems at finite-temperatures is discussed. All~Ni-rich Fe2Ni1+xAl1-x are turned to be decomposed into a dual-phase consisting of Fe2NiAl and FeNi.