Elasticity under pressure and thermal property of Mg2La from first-principles calculations

Abstract

The elastic properties, thermodynamic and electronic structures of Mg2La were investigated by using first-principles. The calculated results show that pressure affects the elastic constants of C 11 more than that of C 12 and C 44. Specifically, higher pressure leads to greater bulk modulus (B), shear modulus (G), and elastic modulus (E). We predict B/G and anisotropy factor A based on the calculated elastic constants. The Debye temperature also increases with increasing pressure. Based on the quasi-harmonic Debye model, we examined the thermodynamic properties. These properties include the normalized volume (V/V 0), bulk modulus (B), heat capacity (C v), thermal expansion coefficient (α), and Debye temperature (Θ). Finally, the electronic structures associated with the density of states (DOS) and Mulliken population are analyzed.