Eur. Phys. J. B (2018) 91: 134
https://doi.org/10.1140/epjb/e2018-80696-5

Regular Article

Theoretical study of mechanical, thermal and optical properties of (Ti_1−xNb_x)₃AlC₂ solid solutions

¹ College of Physics and Materials Science, Henan Normal University, Xinxiang, Henan 453007, P.R. China
² Department of Electronics and Communication Engineering, Henan Institute of Technology, Xinxiang 453003, P.R. China

^a e-mail: zhy_jiao@htu.cn

Received: 13 December 2017
Received in final form: 20 March 2018
Published online: 27 June 2018

Abstract

Using first-principles calculations, the thermodynamic stability, mechanical and optical properties of the recently synthesized (Ti_1−xNb_x)₃AlC₂ (x = 0–1.0) solid solutions are studied. The present results revealed that all the (Ti_1−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 (Ti_1−xNb_x)₃AlC₂ solid solutions are possibly a good candidate materials in photoelectric applications.