High Pressure Stability Analysis and Chemical Bonding of Ti_(1-x)Zr_xN Alloys: A First Principle Study

摘要

First-principles pseudo-potential calculations have been performed to analyze the stability of Ti_(1-x)Zr_xN alloy under high pressures. The first order phase transition from B1 to B2 phase has been observed in this alloy at high pressure. The variation of lattice parameter with the change in concentration of Zr atom in Ti_(1-x)Zr_xN is also reported in both the phases. The calculations for density of states have been performed to understand the alloying effects on chemical bonding of Ti-Zr-N alloy.