Quantitative prediction of corrosion resistance in ferrous alloys: A first-principles study of coupled doping of alloying elements

doi:10.1016/j.jmrt.2023.09.099

IMR OpenIR

	Quantitative prediction of corrosion resistance in ferrous alloys: A first-principles study of coupled doping of alloying elements
	Chen, You 1; Hou, Qingfeng 2,3; Wang, Haitao 2; Han, En-Hou 2,4; Gao, Mingyang 3; Qiao, Zhiwei 1
通讯作者	Wang, Haitao(htwang@icost.ac.cn) ; Han, En-Hou(ehhan@icost.ac.cn) ; Qiao, Zhiwei(zqiao@gzhu.edu.cn)
	2023-09-01
发表期刊	JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T
ISSN	2238-7854
卷号	26 页码:7107-7115
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/).
关键词	Ferrous alloys Corrosion First-principles calculations High-throughput
资助者	National Natural Science Foundation of China ; LingChuang Research Project of China National Nuclear Corporation ; R & D Program of Joint Institute of GZHU ICoST
DOI	10.1016/j.jmrt.2023.09.099
收录类别	SCI
语种	英语
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
WOS类目	Materials Science, Multidisciplinary ; Metallurgy & Metallurgical Engineering
WOS记录号	WOS:001082264600001
出版者	ELSEVIER
引用统计	被引频次：6[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/321006/179520
专题	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.Inst Corros Sci & Technol, Guangzhou 510530, Peoples R China 3.Chinese Acad Sci, Inst Met Res, CAS Key Lab Nucl Mat & Safety Assessment, Shenyang 110016, Peoples R China 4.South China Univ Technol, Sch Mat Sci & Engn, Guangzhou 510641, 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.