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.
A geome- try optimization is then performed on this inter- changed structure to create the final state (or ‘im- age’) for use in the NEB calculation
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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.