Cl-induced passivity breakdown in α -Fe_2O_3 (0001), α -Cr_2O_3 (0001),and their interface: A DFT study

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	Cl-induced passivity breakdown in α -Fe_2O_3 (0001), α -Cr_2O_3 (0001),and their interface: A DFT study
	Yin Xiaoran; Wang Haitao; Han Enhou
	2022
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 α -Fe_2O_3(0001)surface, α -Cr_2O_3(0001)surface, along with their interface, was conducted using density functional theory. Vacancy formation energy calculation confirms good stability of α -Cr_2O_3 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 α -Cr_2O_3 is more protective than α -Fe_2O_3, while the interface region is the weak point of the duplex passive film.
关键词	Hematite Chromia DFT + U Interface Cl-induced depassivation
语种	英语
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/179654
专题	中国科学院金属研究所
作者单位	中国科学院金属研究所
推荐引用方式 GB/T 7714	Yin Xiaoran,Wang Haitao,Han Enhou. Cl-induced passivity breakdown in α -Fe_2O_3 (0001), α -Cr_2O_3 (0001),and their interface: A DFT study[J]. JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY,2022,129:70-78.
APA	Yin Xiaoran,Wang Haitao,&Han Enhou.(2022).Cl-induced passivity breakdown in α -Fe_2O_3 (0001), α -Cr_2O_3 (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 α -Fe_2O_3 (0001), α -Cr_2O_3 (0001),and their interface: A DFT study".JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY 129(2022):70-78.