First-principles investigations on the crystal, electronic structure and mechanical properties of AlCr2 compound at varying pressures

Abstract

The structural, electronic and elastic properties of AlCr2 compound in the pressure range 0–50GPa with a step of 10GPa have been investigated for the first time by means of first principles calculation based on density functional theory. The calculated results of structural parameters for AlCr2 at zero pressure and zero temperature are in good agreement with the reported experimental data. The total density of state (TDOS) and partial density of states (PDOS) for AlCr2 at different pressures have been calculated in this work, revealing that AlCr2 compound exhibits favorable metallic behavior. The elastic constants, bulk modulus B, shear modulus G, Young’s modulus E, ratio of shear modulus to bulk modulus B/G, microhardness parameter H and Poisson’s ratio ν under various pressures have also been investigated. The calculated results indicate that AlCr2 compound has good mechanical stability, high elastic modulus, favorable ductility and high hardness in the pressure range of 0–50GPa.