Investigations on the structural, elastic and electronic properties of the orthorhombic Zirconium–Nickel alloy under different pressure

Abstract

A theoretical study of structural, elastic, mechanical and electronic properties of the orthorhombic crystal ZrNi is presented for the first time by density functional theory method with the ultrasoft pseudopotential scheme in the frame of the generalized gradient approximation (GGA). The lattice constant, elastic constants and their pressure dependence are calculated. The bulk modulus, shear modulus, and Poisson’s ratio for ideal polycrystalline ZrNi are also successfully achieved. The shear and bulk modulus anisotropic factors are obtained from the single crystal elastic constants. The Debye temperature is calculated from the average elastic wave velocity obtained from shear and bulk modulus as well as the integration of elastic wave velocities in different directions of the single crystal. Band structure and density of states are also given in this work, which are in good agreement with available theoretical data.