First-principles modeling of passivation behaviors of stainless steels in corrosive environments
文献类型：期刊论文
| 作者 | Xu, Wenjing1,2; Bao, Ergen2; Si, Yueqi1,2; Ma, Hui1,2; Liu, Peitao1,2; Sun, Yan1,2; Shi, Yongpeng1,2; Chen, Xing-Qiu1,2 |
| 刊名 | JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY
 |
| 出版日期 | 2025-09-10 |
| 卷号 | 229页码:58-66 |
| 关键词 | Passivation Modeling First-principles calculation Stainless steel |
| ISSN号 | 1005-0302 |
| DOI | 10.1016/j.jmst.2024.11.082 |
| 通讯作者 | Ma, Hui(hma@imr.ac.cn) ; Chen, Xing-Qiu(xingqiu.chen@imr.ac.cn) |
| 英文摘要 | 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. |
| 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 |
| 语种 | 英语 |
| WOS记录号 | WOS:001437940000001 |
| 出版者 | ELSEVIER |
| 资助机构 | 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 |
| 源URL |  |
| 专题 | 金属研究所_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. |
入库方式： OAI收割
来源：金属研究所
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