期刊
PHYSICAL REVIEW B
卷 79, 期 13, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.79.134102
关键词
ab initio calculations; density functional theory; equations of state; high-pressure solid-state phase transformations; magnetic transitions; titanium
资金
- National Science Foundation (NSF) [DMR-0510180]
- NSF [DMR-9983532, DMR-0122638, DMR-0205232]
The pressure-induced stable and metastable phase transitions of Ti at 0 K were studied by first-principles density-functional calculations. With the pressure from the equation of state fitting or extracted directly from first-principles calculations, we predicted that the 0 K phase transition sequence of Ti is alpha ->omega ->gamma ->beta, which is different from the theoretic predictions in the literature. We also found that the delta phase is not stable under hydrostatic compression. The obtained stable (alpha ->omega ->gamma ->beta) and metastable (alpha ->beta) phase transition pressures are in a good agreement with the experimental results. We found that the equation of state based on different fitting schemes can introduce significant errors in predicting the transition sequence of Ti. Our calculations also show that only under -8.0 GPa, the beta phase exhibits magnetism. However, it is energetically not stable with respect to the alpha and omega phases at low pressures.
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