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

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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.

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Authors and Affiliations

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

    Zhao-Yong Jiao, Shu-Hong Ma & Tian-Xing Wang

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  1. Zhao-Yong Jiao
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  2. Shu-Hong Ma
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  3. Tian-Xing Wang
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Correspondence to Shu-Hong Ma.

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Jiao, ZY., Ma, SH. & Wang, TX. High pressure phase stability, mechanical and optical properties of Ti4SiC3 compound: ab initio study. Eur. Phys. J. B 87, 231 (2014). https://doi.org/10.1140/epjb/e2014-50358-y

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  • DOI: https://doi.org/10.1140/epjb/e2014-50358-y

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