| Cl-induced passivity breakdown in alpha-Fe2O3 (0001), alpha-Cr2O3 (0001), and their interface: A DFT study | |
| Yin, Xiaoran1,2; Wang, Haitao1,3; Han, En-Hou1,3 | |
| Corresponding Author | Wang, Haitao(htwang@imr.ac.cn) ; Han, En-Hou(ehhan@imr.ac.cn) |
| 2022-12-01 | |
| Source Publication | JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY
 |
| ISSN | 1005-0302 |
| Volume | 129Pages:70-78 |
| Abstract | 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. |
| Keyword | Hematite Chromia DFT plus U Interface Cl-induced depassivation |
| Funding Organization | Key Research Program of Frontier Sciences, CAS ; Aeronautical Science Foundation of China |
| DOI | 10.1016/j.jmst.2022.03.034 |
| Indexed By | SCI |
| Language | 英语 |
| Funding Project | Key Research Program of Frontier Sciences, CAS[QYZDY-SSW-JSC012] ; Aeronautical Science Foundation of China[20200038092002] |
| WOS Research Area | Materials Science ; Metallurgy & Metallurgical Engineering |
| WOS Subject | Materials Science, Multidisciplinary ; Metallurgy & Metallurgical Engineering |
| WOS ID | WOS:000810915800005 |
| Publisher | JOURNAL MATER SCI TECHNOL |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.imr.ac.cn/handle/321006/174414 |
| Collection | 中国科学院金属研究所 |
| Corresponding Author | Wang, Haitao; Han, En-Hou |
| Affiliation | 1.Chinese Acad Sci, Inst Met Res, CAS Key Lab Nucl Mat & Safety Assessment, Shenyang 110016, Peoples R China 2.Univ Sci & Technol China, Sch Mat Sci & Engn, Shenyang 110016, Peoples R China 3.Inst Corros Sci & Technol, Guangzhou 510530, Peoples R China |
| Recommended Citation 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. |
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