February 1, 1996Physical review. B, Condensed matter
Structural, elastic, and high-pressure properties of cubic TiC, TiN, and TiO
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Discussion
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Implication
First-principles modeling reveals pressure-induced phase transitions from rock salt to CsCl structures in cubic TiC, TiN, and TiO, suggesting TiO transitions are experimentally reachable.
Key Points
- To investigate the structural, elastic, and high-pressure phase stability of cubic titanium carbide, titanium nitride, and titanium monoxide using first-principles calculations.
- Performed first-principles total-energy calculations using the full potential linear muffin-tin orbital (FP-LMTO) method within density functional theory.
- Employed both the local-density Hedin-Lundqvist parametrization and the generalized gradient approximation developed by Perdew and Wang for exchange-correlation interactions.
- Calculated equilibrium volumes, bulk moduli, and elastic constants showed close agreement with empirical values.
- Predicted that TiC, TiN, and TiO each undergo a high-pressure structural phase transition from the relatively open NaCl-type lattice to the denser CsCl-type atomic structure.
- Determined that the phase transition pressure required for TiO falls within the accessible range of contemporary high-pressure experimental techniques.
Cite This Study
Ahuja et al. (1996) studied this question.