| 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 Author | Wang, Lijuan(lijuanwangjlu@163.com) ; Song, Yan(sy@hitwh.edu.cn) |
| 2018-12-01 | |
| Source Publication | MATERIALS TODAY COMMUNICATIONS
 |
| ISSN | 2352-4928 |
| Volume | 17Pages:40-45 |
| Abstract | 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. |
| Keyword | First principles TiO2 Alloying elements Stability Diffusion |
| Funding Organization | National Basic Research Programme of China ; National Natural Science Foundation of China |
| DOI | 10.1016/j.mtcomm.2018.08.007 |
| Indexed By | SCI |
| Language | 英语 |
| Funding Project | National Basic Research Programme of China[2016YFB0701301] ; National Natural Science Foundation of China[21503056] |
| WOS Research Area | Materials Science |
| WOS Subject | Materials Science, Multidisciplinary |
| WOS ID | WOS:000453844500005 |
| Publisher | ELSEVIER SCIENCE BV |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.imr.ac.cn/handle/321006/130644 |
| Collection | 中国科学院金属研究所 |
| Corresponding Author | Wang, Lijuan; Song, Yan |
| Affiliation | 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 |
| 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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