A first-principles study of the mechanical and thermodynamic properties of WTi, WV, W2Zr, WVTi, WVZr alloys

Abstract The structural, elastic constants, mechanical properties and thermodynamic properties of WTi, WV, W2Zr, WVTi and WVZr alloys were investigated in this paper by using first-principles calculation based on density functional theory(DFT). Bulk modulus, shear modulus, radio B/G, Poisson's ratio and Young’s were derived from elastic data Cij. And the Debye temperature, melting point and minimum thermal conductivity can be obtained by empirical formulas. The Vickers hardness and Cauchy pressure of WTi, WV, W2Zr, WVTi and WVZr alloys were also calculated in this work. This work provides a theoretical basis for employing and further developing WTi, WV, W2Zr, WVTi and WVZr alloys.