First-principles investigations on structural stability, mechanical, and thermodynamic properties of LaT2Al20 (T =Ti, V, Cr, Nb, and Ta) intermetallic cage compounds

• 来源期刊: 中国物理B（英文版）
• 关键词: LaT2Al20 intermetallics mechanical properties anisotropic properties dynamical and thermody-namic properties first-principles calculations
• 年，卷（期）: 2018,（12）
• 页码范围: 452-460
• 页数: 9页
• 语种: 英文
• DOI: 10.1088/1674-1056/27/12/126201

摘要

First principles calculations were used to explore the structural stability, mechanical properties, and thermodynamic properties of LaT2Al20 (T =Ti, V, Cr, Nb, and Ta) intermetallics. The calculated formation enthalpy and phonon frequen-cies indicate that LaT2Al20 intermetallics exhibit the structural stability. The elastic moduli (B, G, E, and Hv) indicate that these intermetallics possess the better elastic properties than pure Al. The values of Poisson's ratio v and B/G demon-strate that LaT2Al20 intermetallics are all brittle materials. The anisotropy of elasticity and Young's modulus (three-and two-dimensional figures) indicate that LaT2Al20 compounds are anisotropic. Importantly, the calculated thermal quantities demonstrate that LaT2Al20 intermetallics possess the better thermal physical properties than pure Al at high temperatures.