https://doi.org/10.1140/epjb/e2014-50787-6
Regular Article
Ab initio study on the mechanical and electronic properties of the Ti1-xNbxN 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
The elastic, mechanical and electronic properties of Ti1−xNbxN 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 Ti1−xNbxN (x = 0, 0.25) as brittle and Ti1−xNbxN (x = 0.5, 0.75, 1) as ductile materials. In addition, the Vickers hardness and Debye temperatures for the Ti1−xNbxN alloys are predicted theoretically.
Key words: Solid State and Materials
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2015