Cl-induced passivity breakdown in alpha-Fe2O3 (0001), alpha-Cr2O3 (0001), and their interface: A DFT study
文献类型：期刊论文
| 作者 | Yin, Xiaoran2,3; Wang, Haitao1,3; Han, En-Hou1,3 |
| 刊名 | JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY
 |
| 出版日期 | 2022-12-01 |
| 卷号 | 129页码:70-78 |
| ISSN号 | 1005-0302 |
| 关键词 | Hematite Chromia DFT plus U Interface Cl-induced depassivation |
| DOI | 10.1016/j.jmst.2022.03.034 |
| 通讯作者 | Wang, Haitao(htwang@imr.ac.cn) ; Han, En-Hou(ehhan@imr.ac.cn) |
| 英文摘要 | The presence of chloride ions is the critical factor of passivity breakdown of the protective film and eventually leads to localized corrosion. However, the mechanism and the role of chlorides in these processes are still controversial. Hematite and chromia are generally believed to be the major components of outer and inner oxide layers on stainless steels. In the present paper, a comparative study of Cl ingress into pristine and defective alpha-Fe2O3 (0001) surface, alpha-Cr2O3 (0001) surface, along with their interface, was conducted using density functional theory. Vacancy formation energy calculation confirms good stability of alpha-Cr2O3 and high reactive activity of the interface region. Cl inserts into an O vacancy is energetically more favorable than Fe vacancy and interstitial site, demonstrating Cl-induced degradation complies with the ion exchange model. Transition state search for Cl diffusion through O vacancies shows alpha-Cr2O3 is more protective than alpha-Fe2O3, while the interface region is the weak point of the duplex passive film. (C) 2022 Published by Elsevier Ltd on behalf of The editorial office of Journal of Materials Science & Technology. |
| 资助项目 | Key Research Program of Frontier Sciences, CAS[QYZDY-SSW-JSC012] ; Aeronautical Science Foundation of China[20200038092002] |
| WOS研究方向 | Materials Science ; Metallurgy & Metallurgical Engineering |
| 语种 | 英语 |
| 出版者 | JOURNAL MATER SCI TECHNOL |
| WOS记录号 | WOS:000810915800005 |
| 资助机构 | Key Research Program of Frontier Sciences, CAS ; Aeronautical Science Foundation of China |
| 源URL | [http://ir.imr.ac.cn/handle/321006/174413]  |
| 专题 | 金属研究所_中国科学院金属研究所 |
| 通讯作者 | Wang, Haitao; Han, En-Hou |
| 作者单位 | 1.Inst Corros Sci & Technol, Guangzhou 510530, Peoples R China 2.Univ Sci & Technol China, Sch Mat Sci & Engn, Shenyang 110016, Peoples R China 3.Chinese Acad Sci, Inst Met Res, CAS Key Lab Nucl Mat & Safety Assessment, Shenyang 110016, Peoples R China |
| 推荐引用方式 GB/T 7714 | Yin, Xiaoran,Wang, Haitao,Han, En-Hou. Cl-induced passivity breakdown in alpha-Fe2O3 (0001), alpha-Cr2O3 (0001), and their interface: A DFT study[J]. JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY,2022,129:70-78. |
| APA | Yin, Xiaoran,Wang, Haitao,&Han, En-Hou.(2022).Cl-induced passivity breakdown in alpha-Fe2O3 (0001), alpha-Cr2O3 (0001), and their interface: A DFT study.JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY,129,70-78. |
| MLA | Yin, Xiaoran,et al."Cl-induced passivity breakdown in alpha-Fe2O3 (0001), alpha-Cr2O3 (0001), and their interface: A DFT study".JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY 129(2022):70-78. |
入库方式： OAI收割
来源：金属研究所
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