DFT study of the effects of interstitial impurities on the resistance of Cr-doped gamma-Fe(111) surface dissolution corrosion

doi:10.1007/s00894-015-2755-5

IMECH-IR > 非线性力学国家重点实验室

	DFT study of the effects of interstitial impurities on the resistance of Cr-doped gamma-Fe(111) surface dissolution corrosion
	Han C; Zhang CL; Liu XL; Zhuang SY; Huang H; Han PD; Wu XL(武晓雷); Zhang, CL (reprint author), Taiyuan Univ Technol, Coll Mat Sci & Engn, 79 West Yingze St, Taiyuan 030024, Peoples R China.
发表期刊	JOURNAL OF MOLECULAR MODELING
	2015-08
卷号	21 期号:8 页码:206
ISSN	1610-2940
摘要	Using density-functional calculations, we studied the interaction between interstitial impurities (N, C) and gamma-Fe(111) surfaces doped, or not, with Cr, as well as the effect of Cr doping on the dissolution corrosion resistance of the gamma-Fe(111) surface. The elementary processes studied afforded microscopic insights into the formation of a Cr-depleted zone, a phenomenon that leads to local corrosion of the stainless steel surface. The aim of this work was to study, at the atomic scale, the effects of N and C on the segregation behavior of Cr and the synergetic effect between co-doped atoms on the resistance to dissolution corrosion of austenitic stainless steel surfaces. The results showed that interstitial impurities prefer to be trapped at near-surface sites, which can impact the segregation behavior of Cr such that it shifts from the surface to the subsurface. Electrode potential calculations and density of states analysis demonstrated that doping with Cr or inserting interstitial impurities into the solid solution can improve the surface corrosion resistance of an fcc Fe substrate, but detrimental effects on the surface corrosion resistance are induced by interactions between Cr and interstitial impurity atoms in co-doped surfaces. The formation of near-surface Cr carbides and nitrides (speculated to be Cr2N and Cr23C6 due to the results obtained for particular co-doped surfaces) was also noted. The results of our theoretical calculations explain some of the experimental results observed at the atomic scale.
关键词	Cr Segregation Interstitial Impurities Dissolution Corrosion Electrode Potential Dft
学科领域	Biochemistry & Molecular Biology ; Biophysics ; Chemistry ; Computer Science
DOI	10.1007/s00894-015-2755-5
URL	查看原文
收录类别	SCI
语种	英语
WOS记录号	WOS:000359539700009
WOS研究方向	Biochemistry & Molecular Biology ; Biophysics ; Chemistry ; Computer Science
WOS类目	Biochemistry & Molecular Biology ; Biophysics ; Chemistry, Multidisciplinary ; Computer Science, Interdisciplinary Applications
项目资助者	National Science Foundation of China [51371123, 51304145] ; Specialized Research Foundation of the Doctoral Program for Institution of Higher Education [2013140211003, 20131402120004] ; Natural Science Foundation of Shanxi Province [2014011002-1, 2014021018-1, 2013011010-1, 2013021013-1] ; State Key Laboratory of Nonlinear Mechanics
课题组名称	LNM材料介观力学性能的表征
论文分区	二类/Q2
引用统计	被引频次：4[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://dspace.imech.ac.cn/handle/311007/55317
专题	非线性力学国家重点实验室
通讯作者	Zhang, CL (reprint author), Taiyuan Univ Technol, Coll Mat Sci & Engn, 79 West Yingze St, Taiyuan 030024, Peoples R China.
推荐引用方式 GB/T 7714	Han C,Zhang CL,Liu XL,et al. DFT study of the effects of interstitial impurities on the resistance of Cr-doped gamma-Fe(111) surface dissolution corrosion[J]. JOURNAL OF MOLECULAR MODELING,2015,21,8,:206.
APA	Han C.,Zhang CL.,Liu XL.,Zhuang SY.,Huang H.,...&Zhang, CL .(2015).DFT study of the effects of interstitial impurities on the resistance of Cr-doped gamma-Fe(111) surface dissolution corrosion.JOURNAL OF MOLECULAR MODELING,21(8),206.
MLA	Han C,et al."DFT study of the effects of interstitial impurities on the resistance of Cr-doped gamma-Fe(111) surface dissolution corrosion".JOURNAL OF MOLECULAR MODELING 21.8(2015):206.

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