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
TiO2的相变和热力学性质
English
Phase Transition and Thermodynamic Properties of TiO2
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.
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