Site preference of ternary alloying additions to NiTi: Fe, Pt, Pd, Au, Al, Cu, Zr and Hf

A technique for atomistic modeling of the site substitution behavior of Pd in NiTi [G. Bozzolo, R.D. Noebe, H.O. Mosca, Atomistic modeling of Pd site preference in Ni, J. Alloys Comp. 386 (2005) 125] has been extended to examine the behavior of several other alloying additions, namely, Fe, Pt, Au, Al, Cu, Zr and Hf in this important shape memory alloy. It was found that all elements, to a varying degree, displayed absolute preference for available sites in the deficient sublattice. However, the energetics of the different substitutional schemes, coupled with large-scale simulations indicate that the general trend in all cases is for the ternary addition to want to form stronger ordered structures with Ti.