Ab initio study on the mechanical and electronic properties of the Ti1-xNbxN alloys

The elastic, mechanical and electronic properties of Ti1−x Nb x N 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−x Nb x N (x = 0, 0.25) as brittle and Ti1−x Nb x N (x = 0.5, 0.75, 1) as ductile materials. In addition, the Vickers hardness and Debye temperatures for the Ti1−x Nb x N alloys are predicted theoretically.