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...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 frequencies indicate that LaT2Al20intermetallics 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 demonstrate that LaT2Al20intermetallics are all brittle materials. The anisotropy of elasticity and Young’s modulus(three-and two-dimensional figures) indicate that LaT2Al20compounds are anisotropic. Importantly, the calculated thermal quantities demonstrate that LaT2Al20intermetallics possess the better thermal physical properties than pure Al at high temperatures.展开更多
基金Project supported by the Program for Ph.D Start-up Fund of Liaoning Province of China(Grant No.201601161)
文摘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 frequencies indicate that LaT2Al20intermetallics 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 demonstrate that LaT2Al20intermetallics are all brittle materials. The anisotropy of elasticity and Young’s modulus(three-and two-dimensional figures) indicate that LaT2Al20compounds are anisotropic. Importantly, the calculated thermal quantities demonstrate that LaT2Al20intermetallics possess the better thermal physical properties than pure Al at high temperatures.
