2021/09/24 by Vladimir V. Sokolovskiy, V. V. Sokolovskiy, Olga N. Miroshkina +8
Engineering · Materials Science · Physics and Astronomy · #Electric Motor Design and Analysis #FOS: Physical sciences #Heusler alloys: electronic and magnetic properties #Magnetic Properties of Alloys #Materials Science (cond-mat.mtrl-sci) #cond-mat.mtrl-sci
paper · pdf · doi:10.48550/arxiv.2109.12005
arXiv admin note: substantial text overlap with arXiv:2107.08804
openalex publication_date 2021/09/24 · arxiv created 2021/12/31 · arxiv updated 2022/01/03 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
On the basis of density functional calculations, we report on a comprehensive 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 Heusler-type structures formed by shuffles of Fe and Ni atoms and their thermodynamic stability. All~Ni-rich Fe2Ni1+xAl1-x tend to decompose into a dual-phase mixture consisting of Fe2NiAl and~FeNi. The~successive replacement of Ni by Al leads to a change of ground state structure and eventually an increase in magnetocrystalline anisotropy energy~(MAE). We predict for stoichiometric Fe2NiAl a ground state structure with nearly cubic lattice parameters but alternating layers of Fe and Ni possessing an uniaxial MAE which is even larger than tetragonal L10-FeNi. This opens an alternative route for improving the phase stability and magnetic properties in FeNi-based permanent magnets.