Electronic structure and mechanical properties of Ti5Si3.

The atomic and electronic structures as well as the elastic properties of Ti5Si3 compound have been studied by the projector augmented-waves method within density functional theory. The electron energy spectrum, density of states, charge density difference, and electron localization function are discussed. It is shown that Ti–Si bonds have covalent character with pronounced ionic contribution. The polycrystalline elastic moduli and Poisson's ratio are estimated. The anisotropy in elastic properties is discussed using variations in bulk and Young's moduli in different crystallographic directions. [ABSTRACT FROM AUTHOR]