中国物理B ›› 2009, Vol. 18 ›› Issue (1): 269-274.doi: 10.1088/1674-1056/18/1/043

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Phase transition and thermodynamic properties of TiO2 from first-principles calculations

于景新1, 傅敏1, 陈向荣2, 姬广富3   

  1. (1)School of Physical Science and Technology, Sichuan University, Chengdu 610064, China; (2)School of Physical Science and Technology, Sichuan University, Chengdu 610064, China;International Centre for Materials Physics, Chinese Academy of Sciences, Shenyang 110016, China; (3)School of Physical Science and Technology, Sichuan University, Chengdu 610064, China;Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, Chinese Academy of Engineering Physics, Mianyang 621900, China
  • 收稿日期:2008-06-30 修回日期:2008-08-20 出版日期:2009-01-20 发布日期:2009-01-20
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant No 10776022).

Phase transition and thermodynamic properties of TiO2 from first-principles calculations

Yu Jing-Xin(于景新)a), Fu Min(傅敏)a), Ji Guang-Fu (姬广富)a)b), and Chen Xiang-Rong(陈向荣)a)c)†   

  1. a School of Physical Science and Technology, Sichuan University, Chengdu 610064, China; b Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, Chinese Academy of Engineering Physics, Mianyang 621900, China; c International Centre for Materials Physics, Chinese Academy of Sciences, Shenyang 110016, China
  • Received:2008-06-30 Revised:2008-08-20 Online:2009-01-20 Published:2009-01-20
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant No 10776022).

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摘要： The pressure induced phase transitions of TiO2 from anatase to columbite structure and from rutile to columbite structure and the temperature induced phase transition from anatase to rutile structure and from columbite to rutile structure are investigated by ab initio plane-wave pseudopotential density functional theory method (DFT), together with quasi-harmonic Debye model. It is found that the zero-temperature transition pressures from anatase to columbite and from rutile to columbite are 4.55 GPa and 19.92GPa, respectively. The zero-pressure transition temperatures from anatase to rutile and from columbite to rutile are 950 K and 1500 K, respectively. Our results are consistent with the available experimental data and other theoretical results. Moreover, the dependence of the normalized primitive cell volume V/V0 on pressure and the dependences of thermal expansion coefficient ɑ on temperature and pressure are also obtained successfully.

关键词: local density approximation, transition phase, thermodynamic property, TiO2

Abstract: The pressure induced phase transitions of TiO2 from anatase to columbite structure and from rutile to columbite structure and the temperature induced phase transition from anatase to rutile structure and from columbite to rutile structure are investigated by ab initio plane-wave pseudopotential density functional theory method (DFT), together with quasi-harmonic Debye model. It is found that the zero-temperature transition pressures from anatase to columbite and from rutile to columbite are 4.55 GPa and 19.92GPa, respectively. The zero-pressure transition temperatures from anatase to rutile and from columbite to rutile are 950 K and 1500 K, respectively. Our results are consistent with the available experimental data and other theoretical results. Moreover, the dependence of the normalized primitive cell volume V/V0 on pressure and the dependences of thermal expansion coefficient $\alpha$ on temperature and pressure are also obtained successfully.

Key words: local density approximation, transition phase, thermodynamic property, TiO2

中图分类号: 

  • 64.70.K-
65.40.De (Thermal expansion; thermomechanical effects) 71.15.Dx (Computational methodology (Brillouin zone sampling, iterative diagonalization, pseudopotential construction)) 71.15.Mb (Density functional theory, local density approximation, gradient and other corrections) 81.30.Hd (Constant-composition solid-solid phase transformations: polymorphic, massive, and order-disorder)