Phase transition and thermodynamic properties of TiO(2) from first-principles calculations

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	Phase transition and thermodynamic properties of TiO(2) from first-principles calculations
	D. X. Yu; M. Fu; G. F. Ji; X. R. Chen
	2009
发表期刊	Chinese Physics B
ISSN	1674-1056
卷号	18 期号:1 页码:269-274
摘要	The pressure induced phase transitions of TiO(2) 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 19.92 GPa, 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/V(0) on pressure and the dependences of thermal expansion coefficient a on temperature and pressure are also obtained successfully.
部门归属	[yu ding-xin; fu min; ji guang-fiu; chen xiang-rong] sichuan univ, sch phys sci & technol, chengdu 610064, peoples r china. [ji guang-fiu] china acad engn phys, inst fluid phys, lab shock wave & detonat phys res, mianyang 621900, peoples r china. [chen xiang-rong] chinese acad sci, int ctr mat phys, shenyang 110016, peoples r china.;chen, xr (reprint author), sichuan univ, sch phys sci & technol, chengdu 610064, peoples r china;xrchen@126.com
关键词	Local Density Approximation Transition Phase Thermodynamic Property Tio(2) Titanium-dioxide High-pressure Nanocrystalline Tio2 Room-temperature Anatase Tio2 Rutile Transformation Polymorphs Dynamics Surface
URL	查看原文
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/32510
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	D. X. Yu,M. Fu,G. F. Ji,et al. Phase transition and thermodynamic properties of TiO(2) from first-principles calculations[J]. Chinese Physics B,2009,18(1):269-274.
APA	D. X. Yu,M. Fu,G. F. Ji,&X. R. Chen.(2009).Phase transition and thermodynamic properties of TiO(2) from first-principles calculations.Chinese Physics B,18(1),269-274.
MLA	D. X. Yu,et al."Phase transition and thermodynamic properties of TiO(2) from first-principles calculations".Chinese Physics B 18.1(2009):269-274.