Effects of Cr on the elastic properties of B2 NiAl: A first-principles study

We performed first-principles calculations based on the density functional theory to investigate the effects of Cr addition on the elastic properties of B2 NiAl. The Wagner–Schottky model was employed to correlate single-crystal elastic constants of ternary B2 NiAl–Cr alloys with point defect concentrations, in which the defect-formation parameters were obtained from first-principles supercell calculations. The present calculations clearly show that the effects of Cr addition on the elastic properties of B2 NiAl are strongly composition-dependent.