Effects of Pt on the elastic properties of B2 NiAl: A combined first-principles and experimental study Original Research Article

First-principles calculations were performed to investigate the effects of Pt addition on the elastic properties of B2 NiAl. By correlating single-crystal elastic constants with point defect concentrations in the context of the Wagner–Schottky model, a general equation is proposed to calculate elastic properties of ternary B2 NiAl–Pt alloys as a function of alloy composition, in which the defect formation parameters were obtained from first-principles supercell calculations. At constant Al content, the calculations showed that the addition of Pt to B2 NiAl will increase its bulk modulus B but decrease both its shear moduli C′ and C44. Results from the model calculations were found to be in good agreement with experimental measurements on polycrystalline samples, as well as direct first-principles calculations on special quasirandom structures.