First-principles study on the mechanical properties of Al1-xTMxP

Abstract

Using first-principles calculations, the mechanical properties of orthorhombic phase Al1-xTMxP (x = 0.0625, 0.125, 0.25; TM = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, and Zn) crystals were studied. By analyzing the mechanical stability, it was found that Al0.75Zn0.25P is mechanical unstable, and the rest all mechanical stable. The mechanical properties of Al1-xTMxP were studied, including Bulk modulus, shear modulus, Young?s modulus, Poisson?s ration, ductility, Vickers hardness, and elastic anisotropy. It was found that Al0.75Ni0.25P has the largest Bulk modulus, the largest Poisson?s ratio. Al0.75Ni0.25P has the smallest shear modulus, the smallest Young?s modulus and the smallest Vickers hardness. The Al0.75Ni0.25P has the best ductility. Al0.75Ni0.25P and Al0.75Cu0.25P show strong elastic anisotropy, and the Al0.75Cu0.25P has the largest elastic anisotropy. Through the study of the mechanical properties of Al1-xTMxP, it was found that doping Ni into AlP is an effective means to tune its mechanical properties.