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

• Published in: Journal of Central South University Vol. 24; no. 8; pp. 1713 - 1719
• Main Authors: Niu, Xiao-feng, Huang, Zhi-wei, Hu, Lei, Wang, Han, Wang, Bao-jian
• Format: Journal Article
• Language: English
• Published: Changsha Central South University 01.08.2017; Springer Nature B.V
• Subjects: Bulk modulus; Density of states; Diffraction; Elastic anisotropy; Elastic properties; Engineering; Metallic Materials; Modulus of elasticity; Shear modulus; Specific heat; Thermal expansion; Thermodynamic properties; thermodynamics properties; first-principles; electronic structure; elastic properties
• ISSN: 2095-2899; 2227-5223
• DOI: 10.1007/s11771-017-3578-6

The elastic properties, thermodynamic and electronic structures of Mg 2 La 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.