Structural, anisotropic elasticity, and thermal properties of TiGe2, Ti5Ge3 and Ti6Ge5, a first-principles prediction

The anisotropic in elastic and thermal properties of C40-, C49-and C54-TiGe2, Ti5Ge3 and Ti6Ge5 were calculated by first-principles. The elastic properties of C40-, C49-and C54-TiGe2, Ti5Ge3 and Ti6Ge5 were obtained by VoigtReuss-Hill method. According to obtained elastic modulus, Vickers hardness HV of TiGe2, Ti5Ge3 and Ti6Ge5 were calculated. The elastic anisotropies of TiGe2, Ti5Ge3 and Ti6Ge5 were characterized by elastic anisotropic indexes (AU, AB, AG, A1, A2 and A3), three-dimensional(3D) constructions and projections of bulk and Young's moduli. In addition, the Debye temperature and sound velocity were obtained according to the elastic modulus. Finally, the directional sound velocities were also calculated and analyzed.

Automated summary

In this study, the anisotropic elastic and thermal properties of C40-, C49-, and C54-TiGe2, Ti5Ge3, and Ti6Ge5 were calculated using first-principles calculations. The elastic properties were obtained using the VoigtReuss-Hill method, and the Vickers hardness was calculated based on the obtained elastic modulus. The elastic anisotropy was characterized using elastic anisotropic indexes, three-dimensional constructions, and projections of bulk and Young's moduli. Additionally, the Debye temperature and sound velocity were calculated, and directional sound velocities were also analyzed.