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Citation: HU Yan-Fei, JIANG Gang, MENG Da-Qiao, KONG Fan-Jie. Phase Transition and Thermodynamic Properties of TiO₂[J]. Acta Physico-Chimica Sinica, ;2010, 26(06): 1664-1668. doi: 10.3866/PKU.WHXB20100607 shu

Phase Transition and Thermodynamic Properties of TiO₂

1.
Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, P. R. China; National Key Laboratory for Surface Physics and Chemistry, China Academy of Engineering Physics, Mianyang 621907, Sichuan Province, P. R. China

Received Date: 11 January 2010
Available Online: 19 April 2010

The phase transition of TiO2 from the rutile structure to the fluorite structure under pressure was investigated by the first principles plane-wave pseudopotential density functional theory method. The thermodynamic properties of the rutile and fluorite structures for TiO2 were obtained by the quasi-harmonic Debye model. The results obtained are in od agreement with the experimental data and other theoretical results. We found that the rutile-to-fluorite transition of TiO2 occurred at 47.74 GPa from the Gibbs energy calculations. Moreover, the dependence of the relative volume (V/V0 ), the Debye temperature (Θ) and the heat capacity (CV) on the pressure (p)as well as the heat capacity (CV) on the temperature (T) were also successfully obtained.
- Density functional theory,
- TiO2,
- Thermodynamic property,
- Phase transition,
- Quasi-harmonic Debye model
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沈阳化工大学材料科学与工程学院沈阳 110142

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通讯作者: 陈斌, bchen63@163.com

Phase Transition and Thermodynamic Properties of TiO₂