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

Abstract

Using first-principles calculations, the thermodynamic stability, mechanical and optical properties of the recently synthesized (Ti1−xNbx)3AlC2 (x = 0-1.0) solid solutions are studied. The present results revealed that all the (Ti1−xNbx)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−xNbx)3AlC2 solid solutions are possibly a good candidate materials in photoelectric applications. Computational detailsAll ab initio calculations were performed within the Vanderbilt-type ultrasoft pseudo-potentials method [36],