Site Preference of Ternary Additions in Ni3Si

Abstract

AbstractThe site preference of Al and elements in the 3rd row of the periodic table in Ni3Si was studied in a systematic way by using electronic structure calculations based on the local density approximation. Alloying elements in this intermetallic may occupy exclusively the Ni or Si sublattices, or may exhibit no particular site preference. By performing the calculations both for spin-polarized and non-spin-polarized cases, it was found that magnetism affects the computed site substitution behavior of Mn, Fe, and Co in Ni3Si. In the case of Fe, e.g., a preference for the Ni sublattice is computed when magnetic effects are ignored, but when magnetic effects are accounted for it is found that Fe has no significant site preference Specific trends regarding the site preference across the transition metal series are shown and discussed.