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. [
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.