| 金红石→萤石TiO2相变的第一性原理计算 |
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| 引用本文： | 周志坚,胡燕飞.金红石→萤石TiO2相变的第一性原理计算[J].计算物理,2011,28(1):111-118. |
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| 作者姓名： | 周志坚 胡燕飞 |
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| 作者单位： | 1. 四川理工学院理学院,四川,自贡,643000
2. 四川理工学院理学院,四川,自贡,643000;四川大学原子与分子物理研究所,四川,成都,610065 |
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| 摘 要： | 利用第一性原理平面波密度泛函理论并结合准谐德拜模型,对TiO2从金红石结构到萤石结构的相变进行理论研究.依据焓相等原理,得到TiO2从金红石结构到萤石结构的相变压强为45.32 GPa,并通过吉布斯能的计算发现相变压强随温度的增加而增加,运用拟合的方法估计实验条件下的相变压强(温度为1 900-2 100K时,Pt=4...
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| 关 键 词： | TiO2 热力学性质 相变 密度泛函理论 准谐德拜模型 |
First-principles Study of Rutile-to-Fluorite Transition |
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| ZHOU Zhijian,HU Yanfei.First-principles Study of Rutile-to-Fluorite Transition[J].Chinese Journal of Computational Physics,2011,28(1):111-118. |
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| Authors: | ZHOU Zhijian HU Yanfei |
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| Institution: | ZHOU Zhijian1,HU Yanfei1,2(1.School of Science,Sichuan University of Science & Engineering,Zigong 643000,China,2.Institute of Atomic and Molecular Physics,Sichuan University,Chengdu 610065,China) |
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| Abstract: | Phase transition of TiO2 from rutile to fluorite is investigated with first principles plane-wave pseudopotential density functional theory,together with a quasi-harmonic Debye model.The rutile-to-fluorite(R-F) transition pressure and temperature obtained are 45.32 GPa and 2 029 K,respectively,which are consistent with experimental and calculated results.The R-F transition pressure increase with increasing temperature.By fitting,we estimate transition pressure at experiment temperatures(T = 1 900-2 100 K,Pt... |
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| Keywords: | TiO2 thermodynamic properties transition phase density functional theory quasi-harmonic Debye model |
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