High pressure phase stability, mechanical and optical properties of Ti4SiC3 compound: ab initio study

Abstract

High pressure phase stability and physical properties of bulk ternary-layered carbide Ti4SiC3 compound are studied through ab initio calculations. Present results indicate that the thermodynamic stability and elastic stability can be maintained up to about 200 GPa for this compound. And it is predicted to be a quasi-brittle ceramic and possesses good thermal conductivity due to a relative high Debye temperature (849.7 K). Moreover, the analysis of optical properties suggests that Ti4SiC3can be used as good coating materials in the ultraviolet region. These findings identify the compound of Ti4SiC3 as a material with excellent mechanical, ceramic and elastic isotropic properties for future applications.