First-principles study on the structures and elastic properties of W-Ta-V ternary alloys

Abstract In this study, a group of W-Ta-V ternary alloys with continuously changing compositions was investigated using the first principles approach. The structures and elastic properties of the ternary W-Ta-V alloys were investigated. The alloys had the random BCC structure. The elastic constants, elastic moduli, and other mechanical parameters of the ternary W-Ta-V alloys were determined. The results showed that the elastic properties of the ternary W-Ta-V alloys generally decrease with the addition of Ta and V. At the same time, the ductility of W was effectively improved by alloying Ta and V. The electronic structure analysis, including density of state and electron localization function, showed that alloying Ta and V improves the metallicity of W, and the types and strength of bonds affect the stability and elastic modulus of the alloys.