Quantitative prediction of corrosion resistance in ferrous alloys: A first-principles study of coupled doping of alloying elements
文献类型：期刊论文
| 作者 | Chen, You1; Hou, Qingfeng2,4; Wang, Haitao4; Han, En-Hou3,4; Gao, Mingyang2; Qiao, Zhiwei1 |
| 刊名 | JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T
 |
| 出版日期 | 2023-09-01 |
| 卷号 | 26页码:7107-7115 |
| 关键词 | Ferrous alloys Corrosion First-principles calculations High-throughput |
| ISSN号 | 2238-7854 |
| DOI | 10.1016/j.jmrt.2023.09.099 |
| 通讯作者 | Wang, Haitao(htwang@icost.ac.cn) ; Han, En-Hou(ehhan@icost.ac.cn) ; Qiao, Zhiwei(zqiao@gzhu.edu.cn) |
| 英文摘要 | The corrosion resistance of ferrous alloys is greatly influenced by the presence of alloying elements, however, predicting the coupling effects of these elements remains a challenge. In the present paper, the effects of various alloying elements on the corrosion resistance of iron matrix material were investigated using high-throughput density functional theory (DFT) calculations. This work explores the dissolution behavior of metal and alloy surfaces and established correlations between calculated parameters and experimentally measurable values to predict polarization curves and simulate corrosion behavior. The results showed that doping with Cu, P, Ni, Al, Mn, Co, Si, Ti, and Zn on the Fe (110) surface can reduce the corrosion current density of the iron matrix. For Fe-Cu and Fe-Mn steels, coupling P-Ti in Fe-Cu steel and P-Si in Fe-Mn steel can significantly improve their corrosion resistance. The developed model can quantitatively predict material properties and efficiently screen compositions to design corrosion-resistant alloys.(c) 2023 The Authors. Published by Elsevier B.V. This is an open access article under the CC BY-NC-ND license (http://creativecommons.org/licenses/by-nc-nd/4.0/). |
| 资助项目 | National Natural Science Foundation of China[52293391] ; LingChuang Research Project of China National Nuclear Corporation ; R & D Program of Joint Institute of GZHU ICoST[GI202102] |
| WOS研究方向 | Materials Science ; Metallurgy & Metallurgical Engineering |
| 语种 | 英语 |
| WOS记录号 | WOS:001082264600001 |
| 出版者 | ELSEVIER |
| 资助机构 | National Natural Science Foundation of China ; LingChuang Research Project of China National Nuclear Corporation ; R & D Program of Joint Institute of GZHU ICoST |
| 源URL | [http://ir.imr.ac.cn/handle/321006/179519]  |
| 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; Qiao, Zhiwei |
| 作者单位 | 1.Guangzhou Univ, Joint Inst Guangzhou Univ & Inst Corros Sci & Tech, Guangzhou 510006, Peoples R China 2.Chinese Acad Sci, Inst Met Res, CAS Key Lab Nucl Mat & Safety Assessment, Shenyang 110016, Peoples R China 3.South China Univ Technol, Sch Mat Sci & Engn, Guangzhou 510641, Peoples R China 4.Inst Corros Sci & Technol, Guangzhou 510530, Peoples R China |
| 推荐引用方式 GB/T 7714 | Chen, You,Hou, Qingfeng,Wang, Haitao,et al. Quantitative prediction of corrosion resistance in ferrous alloys: A first-principles study of coupled doping of alloying elements[J]. JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T,2023,26:7107-7115. |
| APA | Chen, You,Hou, Qingfeng,Wang, Haitao,Han, En-Hou,Gao, Mingyang,&Qiao, Zhiwei.(2023).Quantitative prediction of corrosion resistance in ferrous alloys: A first-principles study of coupled doping of alloying elements.JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T,26,7107-7115. |
| MLA | Chen, You,et al."Quantitative prediction of corrosion resistance in ferrous alloys: A first-principles study of coupled doping of alloying elements".JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T 26(2023):7107-7115. |
入库方式： OAI收割
来源：金属研究所
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