Electronic structure and mechanical properties of Ti5Si3 L. S. Chumakova, A. V. Bakulin, S. E. Kulkova
Material type:
ArticleContent type: Текст Media type: электронный Subject(s): электронная структура | механические свойства | силицид титанаGenre/Form: статьи в журналах Online resources: Click here to access online
In:
AIP Conference Proceedings Vol. 2509. P. 020050-1-020050-4Abstract: 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.
Библиогр.: 13 назв.
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.
There are no comments on this title.