First-principles study of the stability and electronic structure of Ni–Fe Alloy within three different space groups

Based on density functional theory, this paper has investigated the stability and electronic structure of Ni–Fe alloy within three different space groups using the first-principles method, and calculated the binding energy, differential charge density and electronic density of states of the optimized space groups. The results show that the order of the three space groups' stability is Pm-3m, I/4mmm and Fm-3m, respectively. Moreover, we find that the bonding electrons are mainly distribute in the range of –5–2 eV, which is mainly contributed by the valence electrons of Fe-3d and Ni-3d. Meanwhile, the s-p electrons show obvious non-localization. This phenomenon indicates that the lost electrons of iron atoms are transfer to nickel atoms, forming metal bonds.