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

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	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)
刊名	JOURNAL OF MOLECULAR MODELING
	2015-08
通讯作者邮箱	zcl2016@126.com ; hanpeide@126.com
卷号	21 期号:8 页码:206
关键词	Cr segregation Interstitial impurities Dissolution corrosion Electrode potential DFT
ISSN号	1610-2940
通讯作者	Zhang, CL (reprint author), Taiyuan Univ Technol, Coll Mat Sci & Engn, 79 West Yingze St, Taiyuan 030024, Peoples R China.
产权排序	[Han, Cheng; Zhang, Caili; Liu, Xinglong; Zhuang, Shengyi; Huang, Hui; Han, Peide] Taiyuan Univ Technol, Coll Mat Sci & Engn, Taiyuan 030024, Peoples R China; [Han, Cheng; Zhang, Caili; Liu, Xinglong; Zhuang, Shengyi; Huang, Hui; Han, Peide] Taiyuan Univ Technol, Minist Educ, Key Lab Interface Sci & Engn Adv Mat, Taiyuan 030024, Peoples R China; [Wu, Xiaolei] Chinese Acad Sci, Inst Mech, State Key Lab Nonlinear Mech, Beijing 100080, Peoples R China
中文摘要	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.
学科主题	Biochemistry & Molecular Biology ; Biophysics ; Chemistry ; Computer Science
分类号	二类/Q2
类目[WOS]	Biochemistry & Molecular Biology ; Biophysics ; Chemistry, Multidisciplinary ; Computer Science, Interdisciplinary Applications
研究领域[WOS]	Biochemistry & Molecular Biology ; Biophysics ; Chemistry ; Computer Science
收录类别	SCI
原文出处	http://dx.doi.org/10.1007/s00894-015-2755-5
语种	英语
WOS记录号	WOS:000359539700009
内容类型	期刊论文
源URL	[http://dspace.imech.ac.cn/handle/311007/55317]
专题	力学研究所_非线性力学国家重点实验室
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.,...&Wu XL.(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.