First-principles modeling of passivation behaviors of stainless steels in corrosive environments

doi:10.1016/j.jmst.2024.11.082

IMR OpenIR

	First-principles modeling of passivation behaviors of stainless steels in corrosive environments
	Xu, Wenjing 1,2; Bao, Ergen 2; Si, Yueqi 1,2; Ma, Hui 1,2; Liu, Peitao 1,2; Sun, Yan 1,2; Shi, Yongpeng 1,2; Chen, Xing-Qiu 1,2
通讯作者	Ma, Hui(hma@imr.ac.cn) ; Chen, Xing-Qiu(xingqiu.chen@imr.ac.cn)
	2025-09-10
发表期刊	JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY
ISSN	1005-0302
卷号	229 页码:58-66
摘要	Accurately determining the Flade potential (EFlade ) is of significant importance in the design of novel corrosion-resisting alloys. However, due to the complex nature of the EFlade influenced by several factors including compositions of the alloys and corrosive solutions, there is currently a lack of truly predictive ab initio model. Here, we established the critical potential condition required for passivation in acidic solutions containing chloride ions (Cl-) by developing an ab initio model that incorporates the potential drop from the metal electrode to the solution, considering tunneling of electrons at metal/film interface, breakdown of the film, and electrochemical adsorption reactions at film/solution interface. These parameters were derived from the work function of the alloy substrate and passivation film, the band gap of the passivation film, and the Gibbs free energy of adsorption on the passivation film, all of which can be obtainable from first-principles calculations. This theoretical model has been successfully validated for alloyed stainless steel, exhibiting a remarkable agreement with experimental results. Importantly, enabled by the model, we have identified several alloying elements (i.e., Ta, W, Os, and Ir) that can effectively lower the EFlade of the stainless steel. This work constitutes an important step forward in modeling complex passivation behaviors from first-principles, providing a useful tool for the design of corrosionresisting alloys. (c) 2025 Published by Elsevier Ltd on behalf of The editorial office of Journal of Materials Science & Technology.
关键词	Passivation Modeling First-principles calculation Stainless steel
资助者	Natural Science Foundation Project of Liaoning province ; National Science and Technology Major Project ; National Natural Science Founda-tion of China ; China Postdoctoral Science Foundation ; Special Projects of the Central Government in Guidance of Local Science and Technology Development
DOI	10.1016/j.jmst.2024.11.082
收录类别	SCI
语种	英语
资助项目	Natural Science Foundation Project of Liaoning province[2023-MS-017] ; Natural Science Foundation Project of Liaoning province[2022-MS-005] ; National Science and Technology Major Project[12019-VI-0019-0134] ; National Natural Science Founda-tion of China[52201028] ; National Natural Science Founda-tion of China[52188101] ; China Postdoctoral Science Foundation[2021M700153] ; Special Projects of the Central Government in Guidance of Local Science and Technology Development[2024010859-1H6/1006]
WOS研究方向	Materials Science ; Metallurgy & Metallurgical Engineering
WOS类目	Materials Science, Multidisciplinary ; Metallurgy & Metallurgical Engineering
WOS记录号	WOS:001437940000001
出版者	ELSEVIER
引用统计
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/179781
专题	中国科学院金属研究所
通讯作者	Ma, Hui; Chen, Xing-Qiu
作者单位	1.Univ Sci & Technol China, Sch Mat Sci & Engn, Shenyang 110016, Peoples R China 2.Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, Shenyang 110016, Peoples R China
推荐引用方式 GB/T 7714	Xu, Wenjing,Bao, Ergen,Si, Yueqi,et al. First-principles modeling of passivation behaviors of stainless steels in corrosive environments[J]. JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY,2025,229:58-66.
APA	Xu, Wenjing.,Bao, Ergen.,Si, Yueqi.,Ma, Hui.,Liu, Peitao.,...&Chen, Xing-Qiu.(2025).First-principles modeling of passivation behaviors of stainless steels in corrosive environments.JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY,229,58-66.
MLA	Xu, Wenjing,et al."First-principles modeling of passivation behaviors of stainless steels in corrosive environments".JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY 229(2025):58-66.