Eur. Phys. J. B (2015) 88: 33
https://doi.org/10.1140/epjb/e2014-50787-6

Regular Article

Ab initio study on the mechanical and electronic properties of the Ti_1-xNb_xN alloys

College of Physics and Electronic Engineering, Henan Normal University, Xinxiang, Henan 453007, P.R. China

^a e-mail: zhy_jiao@htu.cn

Received: 11 November 2014
Received in final form: 26 November 2014
Published online: 2 February 2015

Abstract

The elastic, mechanical and electronic properties of Ti_1−xNb_xN alloys are systematically studied using ab initio calculations. It is found that the lattice constant of bimetallic nitrides is monotonously increased with Nb concentration, and all the considered compounds are thermodynamically and elastically stable. Present results classify the alloys of Ti_1−xNb_xN (x = 0, 0.25) as brittle and Ti_1−xNb_xN (x = 0.5, 0.75, 1) as ductile materials. In addition, the Vickers hardness and Debye temperatures for the Ti_1−xNb_xN alloys are predicted theoretically.