Site preference of ternary alloying elements in Ni3Al: A first-principles study Original Research Article

First-principles supercell calculations were performed to predict the site preference of Pt, Hf, Cr and Ir in L12 Ni3Al. Our calculations showed that, at T = 0 K, Pt always prefers Ni sites, while Cr and Hf always prefer Al sites in Ni3Al. The site preference of Ir was found to be strongly composition-dependent: Ir prefers Ni sites in Al-rich and Al sites in Ni-rich Ni3Al, and shows no site preference in stoichiometric Ni3Al. The effects of temperature on site preference of ternary alloying elements were further studied using a statistical–mechanical Wagner–Schottky model in combination with our first-principles calculated point defect formation enthalpies. Our calculations showed that the site preference of Ir is also strongly affected by temperature.