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

  • Zhao-Yong JiaoEmail author
  • Shu-Hong Ma
  • Yong-Liang Guo
Regular Article
  • 65 Downloads

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.

Keywords

Solid State and Materials 

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Copyright information

© EDP Sciences, SIF, Springer-Verlag GmbH Germany, part of Springer Nature 2018

Authors and Affiliations

  1. 1.College of Physics and Materials Science, Henan Normal UniversityXinxiang, HenanP.R. China
  2. 2.Department of Electronics and Communication EngineeringHenan Institute of TechnologyXinxiangP.R. China

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