Structural, electronic, optical, mechanical and thermal properties of TM5Ge3C (TM= Cr, Mo and W): A theoretical prediction.

Structural, electronic, optical, mechanical and thermal properties of hexagonal TM 5 Ge 3 C (TM = Cr, Mo, W) were explored using first-principles calculation. The results demonstrated the thermodynamic and dynamic stability of TM 5 Ge 3 C (TM = Cr, Mo and W). Based on the electronic band structure, density of states (DOS), and charge density mapping (CDM), the electronic ground state was determined. The metallic properties of TM 5 Ge 3 C (TM = Cr, Mo and W) were evaluated from the DOS and optical properties. According to Poisson's ratio, G / B , C 13 - C 44 and C 12 - C 66 , it was determined that TM 5 Ge 3 C (TM = Cr, Mo and W) is ductile. The elastic anisotropy of TM 5 Ge 3 C (TM = Cr, Mo and W) was systematically analysed based on the elastic anisotropy index, three-dimensional spatial distributions and planar contours, which show that the elastic anisotropy of TM 5 Ge 3 C (TM = Cr, Mo and W) is in the order of W 5 Ge 3 C > Mo 5 Ge 3 C > Cr 5 Ge 3 C. In addition, the sound velocity, Debye temperature and thermal conductivity of TM 5 Ge 3 C (TM = Cr, Mo and W) were obtained from the elastic constants and moduli. Finally, the temperature dependence of the Helmholtz free energy, internal energy, entropy, specific heat and thermal expansion coefficient of TM 5 Ge 3 C (TM = Cr, Mo and W) were studied in detail. The thermal properties of TM 5 Ge 3 C (TM = Cr, Mo and W) were studied systematically, and it was found that the high operating temperature of these compounds makes them suitable for applications such as aero-engine turbine blades. • The results also show that the hexagonal structure TM 5 Ge 3 C (TM = Cr, Mo, and W) are dynamical and mechanical stable. • The electronic band structure and density of states indicate the metallic properties of the materials. • The results also show that TM 5 Ge 3 C (TM = Cr, Mo, and W) are dynamical and mechanical stable. • The results show that the anisotropy of TM 5 Ge 3 C is strong. [ABSTRACT FROM AUTHOR]