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

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  • Zhao-Yong Jiao

    (College of Physics and Materials Science, Henan Normal University)

  • Shu-Hong Ma

    (College of Physics and Materials Science, Henan Normal University)

  • Yong-Liang Guo

    (Henan Institute of Technology)

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.

Suggested Citation

  • Zhao-Yong Jiao & Shu-Hong Ma & Yong-Liang Guo, 2018. "Theoretical study of mechanical, thermal and optical properties of (Ti1−xNb x )3AlC2 solid solutions," The European Physical Journal B: Condensed Matter and Complex Systems, Springer;EDP Sciences, vol. 91(6), pages 1-9, June.
    • Handle: RePEc:spr:eurphb:v:91:y:2018:i:6:d:10.1140_epjb_e2018-80696-5
    DOI: 10.1140/epjb/e2018-80696-5
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    Keywords

    Solid State and Materials;

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