Ab initio investigation of structural, electronic, mechanical, and thermodynamic properties of AlSc2 intermetallic compound under pressure

Abstract

The dependences of the structural, electronic, mechanical, and thermodynamic properties of AlSc2 compound on pressure were investigated for the first time by means of the first-principles method based on the density functional theory with generalized gradient approximation and local density approximation. It was found that the pressure has significant effects on the equilibrium volume, mechanical properties, electronic properties and the heat capacity. Our calculated structural data are in good agreement with the previous experimental and theoretical data results. The calculated elastic constants indicate that the AlSc2 compound is mechanically stable in the pressure range of 0–50 GPa. The Zener ratio A and linear compressibility coefficients kc/ka are used to estimate anisotropic elasticity. The isotropic bulk modulus B, shear modulus G, Young’s modulus E, and Poisson’s ratio ν of polycrystalline AlSc2 compound were determined using the Voigt-Reuss-Hill averaging scheme. The B/G, Poisson’s ratio and microhardness parameter are calculated. The band structure and density of states are also discussed. The Debye temperature can be obtained from the elastic constants and the sound velocities and the pressure has little influence. The temperature-dependent behavior of thermodynamical properties (internal energy, entropy, free energy, and heat capacity) at 0, 20, and 40 GPa have been obtained from phonon density of states.