Cl-induced passivity breakdown in alpha-Fe2O3 (0001), alpha-Cr2O3 (0001), and their interface: A DFT study

doi:10.1016/j.jmst.2022.03.034

IMR OpenIR

	Cl-induced passivity breakdown in alpha-Fe2O3 (0001), alpha-Cr2O3 (0001), and their interface: A DFT study
	Yin, Xiaoran 1,2; Wang, Haitao 1,3; Han, En-Hou 1,3
通讯作者	Wang, Haitao(htwang@imr.ac.cn) ; Han, En-Hou(ehhan@imr.ac.cn)
	2022-12-01
发表期刊	JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY
ISSN	1005-0302
卷号	129 页码:70-78
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.
关键词	Hematite Chromia DFT plus U Interface Cl-induced depassivation
资助者	Key Research Program of Frontier Sciences, CAS ; Aeronautical Science Foundation of China
DOI	10.1016/j.jmst.2022.03.034
收录类别	SCI
语种	英语
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
WOS类目	Materials Science, Multidisciplinary ; Metallurgy & Metallurgical Engineering
WOS记录号	WOS:000810915800005
出版者	JOURNAL MATER SCI TECHNOL
引用统计	被引频次：26[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/174414
专题	中国科学院金属研究所
通讯作者	Wang, Haitao; Han, En-Hou
作者单位	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
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.