Behaviour of Di-Transition-Metal Nitride Ti1-xZrxN Alloy at High Pressure

By means of density-functional theory with the generalized gradient approximation and using the virtual--crystal approximation, we report first-principles calculation results on the structural and elastic properties of Ti1-xZrxN alloy.In order to gain some further information on the mechanical properties of Ti0.5Zr0.5Ncompound, we also calculated the Young modulus, Poisson ratio, and anisotropy factor.The variation of calculated unit cell parameter for Ti1-xZrxN structure increases with Zr content x.A linear dependence of the elastic constants and the bulk modulus over a range of composition x is found.All the Cij of Ti0.5Zr0.5Nincrease linearly with increasing pressure.The same behaviour is observed for the other compounds with Zr compositions x.