Structural properties of TiN and TiO at high temperature and pressure

Abstract

In this paper we have developed an effective interaction potential model to study the high pressure phase transition of transition metal compounds TiX (X=N,O), having B1 structure at room temperature. We have theoretically investigated phase transition pressures and volume collapses including the temperature effect, and found results well suited with available experimental data. The elastic constants are also reported. The inclusion of temperature effect in TBIP makes the present model suitable for theoretical high-pressure studies.