Impact of local arrangement of Fe and Ni in Fe-Ni-Al Heusler alloys on the phase stability and magnetocrystalline anisotropy
arXiv:2107.08804
Abstract
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 FeNiAl 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 FeNiAl 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 L1 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 FeNiAl are turned to be decomposed into a dual-phase consisting of FeNiAl and FeNi.
arXiv commentWe have dowloaded updated version arXiv:2109.12005