First-principles study on the phase transitions, crystal stabilities and thermodynamic properties of TiN under high pressure

The structural and thermodynamic properties of titanium nitride (TiN) have been investigated by merging first-principles calculations and particle-swarm algorithm. The three phases are identified for TiN, including the B1, the P63/mmc, and the B2 phases. A new phase of anti-TiP structure with the space group P63/mmc has been predicted. The calculated phase transition from the B1 to the P63/mmc occurs at 270 GPa. The vibrational, elastic, and thermodynamic properties for the three phases have been calculated and discussed.