Phase transition and thermodynamic properties of TiO2 from first-principles calculations |
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Authors: | Yu Jing-Xin Fu Min Ji Guang-Fu and Chen Xiang-Rong |
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Institution: | [1]School of Physical Science and Technology, Sichuan University, Chengdu 610064, China [2]Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, Chinese Academy of Engineering Physics, Mianyang 621900, China [3]International Centre for Materials Physics, Chinese Academy of Sciences, Shenyang 110016, China |
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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
ɑ on temperature and pressure are also obtained
successfully. |
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Keywords: | local density approximation transition phase thermodynamic property TiO2 |
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