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

IMR OpenIR

	Phase transition and thermodynamic properties of TiO2 from first-principles calculations
	Yu Ding-Xin 1; Fu Min 1; Ji Guang-Fiu 1,2; Chen Xiang-Rong 1,3
通讯作者	Chen Xiang-Rong(xrchen@126.com)
	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 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 19.92 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.
关键词	local density approximation transition phase thermodynamic property TiO2
资助者	National Natural Science Foundation of China
收录类别	SCI
语种	英语
资助项目	National Natural Science Foundation of China[10776022]
WOS研究方向	Physics
WOS类目	Physics, Multidisciplinary
WOS记录号	WOS:000262494700043
出版者	IOP PUBLISHING LTD
引用统计	被引频次：21[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/98596
专题	中国科学院金属研究所
通讯作者	Chen Xiang-Rong
作者单位	1.Sichuan Univ, Sch Phys Sci & Technol, Chengdu 610064, Peoples R China 2.China Acad Engn Phys, Inst Fluid Phys, Lab Shock Wave & Detonat Phys Res, Mianyang 621900, Peoples R China 3.Chinese Acad Sci, Int Ctr Mat Phys, Shenyang 110016, Peoples R China
推荐引用方式 GB/T 7714	Yu Ding-Xin,Fu Min,Ji Guang-Fiu,et al. Phase transition and thermodynamic properties of TiO2 from first-principles calculations[J]. CHINESE PHYSICS B,2009,18(1):269-274.
APA	Yu Ding-Xin,Fu Min,Ji Guang-Fiu,&Chen Xiang-Rong.(2009).Phase transition and thermodynamic properties of TiO2 from first-principles calculations.CHINESE PHYSICS B,18(1),269-274.
MLA	Yu Ding-Xin,et al."Phase transition and thermodynamic properties of TiO2 from first-principles calculations".CHINESE PHYSICS B 18.1(2009):269-274.