Site preference and effect of alloying on elastic properties of ternary B2 NiAl-based alloys

摘要

Using the exact muffin-tin orbitals method in conjunction with the coherent potential approximation, we study the site preference of transition metal impurities X (X = Sc, Ti, V, Cr, W, Re, Co) in B2 NiAl and their effect on its elastic properties. Analyzing interatomic bonding of NiAl-X alloys and elastic characteristics evaluated from the elastic constants C-11, C-12, and C-44, we predict that the addition of W, V, Ti, and Re atoms could yield improved ductility for B2 NiAl-X alloys without significant changes in the macroscopic elastic moduli.