| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 8203907 | Physics Letters A | 2018 | 6 Pages |
Abstract
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.
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Authors
Xinjun Sun, Changdong Liu, Yongliang Guo, Deyan Sun, Xuezhi Ke,