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Cl-induced passivity breakdown in alpha-Fe2O3 (0001), alpha-Cr2O3 (0001), and their interface: A DFT study
Yin, Xiaoran2,3; Wang, Haitao1,3; Han, En-Hou1,3
刊名JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY
2022-12-01
卷号129页码:70-78
关键词Hematite Chromia DFT plus U Interface Cl-induced depassivation
ISSN号1005-0302
DOI10.1016/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
内容类型期刊论文
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.
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