Ni atoms in ferromagnetic Fe-Ni alloys are less mobile than Fe atoms because local electronic spin polarization around vacancies produces larger lattice relaxations for Fe than for Ni.
Then perform a ‘geometry optimization’ (or ‘relaxation’) to determine the arrangement of atoms around the vacancy which minimizes the internal energy as cal- culated using DFT
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Lattice vacancy migration barriers in Fe-Ni alloys, and why Ni atoms diffuse slowly: An ab initio study
Ni atoms in ferromagnetic Fe-Ni alloys are less mobile than Fe atoms because local electronic spin polarization around vacancies produces larger lattice relaxations for Fe than for Ni.