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Theoretical study of mechanical, thermal and optical properties of (Ti1−xNb x )3AlC2 solid solutions

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Abstract

Using first-principles calculations, the thermodynamic stability, mechanical and optical properties of the recently synthesized (Ti1−xNb x )3AlC2 (x = 0–1.0) solid solutions are studied. The present results revealed that all the (Ti1−xNb x )3AlC2 compounds are thermodynamically and elastically stable brittle materials, and the mechanical properties can be improved to some extent by Nb-doping. Moreover, the temperature dependence of lattice thermal conductivity for all the considered compounds are studied firstly and the minimum lattice thermal conductivities are also obtained. Specifically, calculated optical properties demonstrate that Nb-doped (Ti1−xNb x )3AlC2 solid solutions are possibly a good candidate materials in photoelectric applications.

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Authors and Affiliations

  1. College of Physics and Materials Science, Henan Normal University, Xinxiang, Henan, 453007, P.R. China

    Zhao-Yong Jiao & Shu-Hong Ma

  2. Department of Electronics and Communication Engineering, Henan Institute of Technology, Xinxiang, 453003, P.R. China

    Yong-Liang Guo

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  1. Zhao-Yong Jiao
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  2. Shu-Hong Ma
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Correspondence to Zhao-Yong Jiao.

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Jiao, ZY., Ma, SH. & Guo, YL. Theoretical study of mechanical, thermal and optical properties of (Ti1−xNb x )3AlC2 solid solutions. Eur. Phys. J. B 91, 134 (2018). https://doi.org/10.1140/epjb/e2018-80696-5

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