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Effects of alloying elements on the stability of TiO2 and their diffusion properties studied by first principles calculations
Dai, Jianhong1; Wang, Lijuan1; Wu, Xin1; Song, Yan1; Yang, Rui2
Corresponding AuthorWang, Lijuan(lijuanwangjlu@163.com) ; Song, Yan(sy@hitwh.edu.cn)
2018-12-01
Source PublicationMATERIALS TODAY COMMUNICATIONS
ISSN2352-4928
Volume17Pages:40-45
AbstractFirst 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.
KeywordFirst principles TiO2 Alloying elements Stability Diffusion
Funding OrganizationNational Basic Research Programme of China ; National Natural Science Foundation of China
DOI10.1016/j.mtcomm.2018.08.007
Indexed BySCI
Language英语
Funding ProjectNational Basic Research Programme of China[2016YFB0701301] ; National Natural Science Foundation of China[21503056]
WOS Research AreaMaterials Science
WOS SubjectMaterials Science, Multidisciplinary
WOS IDWOS:000453844500005
PublisherELSEVIER SCIENCE BV
Citation statistics
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/130644
Collection中国科学院金属研究所
Corresponding AuthorWang, Lijuan; Song, Yan
Affiliation1.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
Recommended Citation
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.
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