Insight into the structural stability and overall performances of V2REAl20 ternary phases

Abstract

In order to expand the applications of aluminum alloy, the ternary aluminum-based intermetallics have attracted the attentions of scientists. In present work, the overall performances of V2REAl20 (RE = Ho, Gd, Ce, La, Y, and Sc) were explored by DFT investigations. The thermodynamic data, lattice vibrations and volume change curves illustrate that six ternary phases are structurally stable. The values of elastic modulus and elastic constants demonstrate that V2REAl20 compounds display the better mechanical properties than aluminum. The 3D and 2D curves constructions and anisotropic indexes explain that V2REAl20 compounds possess the weak anisotropy. Moreover, the thermodynamic curves indicate that ternary V2REAl20 compounds have the better physical properties than aluminum with the elevated temperatures. In the meantime, we provided the discussion in comparison to the results of ternary Ti2REAl20 compounds.