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)†
a School of Physical Science and Technology, Sichuan University, Chengdu 610064, China; bLaboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, Chinese Academy of Engineering Physics, Mianyang 621900, China; cInternational Centre for Materials Physics, Chinese Academy of Sciences, Shenyang 110016, China
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.
Received: 30 June 2008
Revised: 20 August 2008
Accepted manuscript online:
(Constant-composition solid-solid phase transformations: polymorphic, massive, and order-disorder)
Fund: Project supported by the National
Natural Science Foundation of
China (Grant No 10776022).
Cite this article:
Yu Jing-Xin(于景新), Fu Min(傅敏), Ji Guang-Fu (姬广富), and Chen Xiang-Rong(陈向荣) Phase transition and thermodynamic properties of TiO2 from first-principles calculations 2009 Chin. Phys. B 18 269
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