A first-principles study of the site preference of Cr in B2 NiAl

First-principles calculations were performed to study the site preference of Cr in B2 NiAl. The Wagner–Schottky model was adopted to predict the finite temperature site occupancy behavior of Cr in B2 NiAl. Our calculations show that the site preference of Cr in B2 NiAl varies strongly with both alloy composition and temperature.