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 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.
First principles calculations were used to explore the structural stability, mechanical properties, and thermodynamic properties of LaT_2 Al_(20)(T = Ti, V, Cr, Nb, and Ta) intermetallics. The calculated formation enthalpy and phonon frequencies indicate that LaT_2Al_(20) 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 demonstrate that LaT_2Al_(20) intermetallics are all brittle materials. The anisotropy of elasticity and Young's modulus(three-and two-dimensional figures) indicate that LaT_2Al_(20) compounds are anisotropic. Importantly, the calculated thermal quantities demonstrate that LaT_2Al_(20) intermetallics possess the better thermal physical properties than pure Al at high temperatures.
作者
权善玉
张旭东
刘聪
姜伟
Shanyu Quan;Xudong Zhang;Cong Liu;Wei Jiang
基金
Project supported by the Program for Ph.D Start-up Fund of Liaoning Province of China(Grant No.201601161)
