Ab Initio Prediction of Atomic Location of Third Elements in B2-Type TiNi

Abstract

Based on ab initio total energy calculations, we predict the atom location of the third element X (X = Sc, Ti, V, Cr, Mn, Fe, Co, Ni and Cu) in B2-type TiNi. The formation energy of Ti-substitutional X and Ni-substitutional X are estimated by using the Vienna Ab initio Simulation Package (VASP). It is found that Sc prefers the Ti-substitutional site and Cr, Mn, Fe and Co prefer the Ni-substitutional site. The location of V and Cu may depend on the composition of Ti and Ni. The chemical trend of the formation energy can be interpreted by the crystal orbital Hamiltonian population (COHP) analysis.