Effects of alloying elements on the stability of TiO2 and their diffusion properties studied by first principles calculations

doi:10.1016/j.mtcomm.2018.08.007

IMR OpenIR

	Effects of alloying elements on the stability of TiO2 and their diffusion properties studied by first principles calculations
	Dai, Jianhong 1; Wang, Lijuan 1; Wu, Xin 1; Song, Yan 1; Yang, Rui 2
通讯作者	Wang, Lijuan(lijuanwangjlu@163.com) ; Song, Yan(sy@hitwh.edu.cn)
	2018-12-01
发表期刊	MATERIALS TODAY COMMUNICATIONS
ISSN	2352-4928
卷号	17 页码:40-45
摘要	First principles calculations were employed to study the influence of alloying elements of Si, Cr, Mn, Fe, Co, Ni, Cu, Nb, Mo, Pd, Ag, Sn, La, Ce, Hf, Ta, and Pt on the stabilities of rutile TiO2, and their diffusion properties. Calculations illustrated that most alloying elements own positive occupation energies in TiO2 except Hf, Ce, and Ta, which generate negative formation energies for the substitutional systems. The interstitial systems show smaller formation energies than the substitutional systems. Four possible diffusion pathways were then studied to explore the diffusion properties of alloying elements in TiO2. All the selected alloying elements show small diffusion barriers in TiO2. Therefore, the alloying elements will easily diffuse in titanium oxides, and may affect the oxidation resistant properties of titanium intermetallics.
关键词	First principles TiO2 Alloying elements Stability Diffusion
资助者	National Basic Research Programme of China ; National Natural Science Foundation of China
DOI	10.1016/j.mtcomm.2018.08.007
收录类别	SCI
语种	英语
资助项目	National Basic Research Programme of China[2016YFB0701301] ; National Natural Science Foundation of China[21503056]
WOS研究方向	Materials Science
WOS类目	Materials Science, Multidisciplinary
WOS记录号	WOS:000453844500005
出版者	ELSEVIER SCIENCE BV
引用统计	被引频次：5[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/321006/130644
专题	中国科学院金属研究所
通讯作者	Wang, Lijuan; Song, Yan
作者单位	1.Harbin Inst Technol Weihai, Sch Mat Sci & Engn, 2 West Wenhua Rd, Weihai 264209, Peoples R China 2.Chinese Acad Sci, Inst Met Res, 72 Wenhua Rd, Shenyang 110016, Liaoning, Peoples R China
推荐引用方式 GB/T 7714	Dai, Jianhong,Wang, Lijuan,Wu, Xin,et al. Effects of alloying elements on the stability of TiO2 and their diffusion properties studied by first principles calculations[J]. MATERIALS TODAY COMMUNICATIONS,2018,17:40-45.
APA	Dai, Jianhong,Wang, Lijuan,Wu, Xin,Song, Yan,&Yang, Rui.(2018).Effects of alloying elements on the stability of TiO2 and their diffusion properties studied by first principles calculations.MATERIALS TODAY COMMUNICATIONS,17,40-45.
MLA	Dai, Jianhong,et al."Effects of alloying elements on the stability of TiO2 and their diffusion properties studied by first principles calculations".MATERIALS TODAY COMMUNICATIONS 17(2018):40-45.