Eur. Phys. J. B (2014) 87: 231
https://doi.org/10.1140/epjb/e2014-50358-y

Regular Article

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

College of Physics and Electronic Engineering, Henan Normal University, Xinxiang, Henan 453007, P.R. China

^a e-mail: msh8586@163.com

Received: 3 June 2014
Received in final form: 5 August 2014
Published online: 15 October 2014

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.