AB INITIO INVESTIGATION into STRUCTURAL, MECHANICAL and ELECTRONIC PROPERTIES of W5GE3

Germanides formed by transition metals commonly exhibit outstanding thermal stability, oxidation resistance, high stress and compressive strength, which is quite suitable for the applications at elevated temperatures [1]. W5Ge3 have been synthesized [2-4] at high pressure (0.75-7.7 GPa) and at high temperature (600-2500 C) long time ago. In this study we report a compherensive theoretical study on the mechanical and electronic properties of W5Ge3 within the framework of density functional theory, as implemented in the VASP package [5]. Generalized gradient approximation has been used for modelling exchange-correlation effects. The Elastic constants, Bulk modulus, Shear modulus, Young's modulus, Poisson's ratio, Debye temperature, Shear anisotropic factors and the Elastic anisotropy are obtained and analyzed for the first time. Furthermore, electronic band structure calculations have been done and also discussed.