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

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Abstract

Using density-functional calculations, we studied the interaction between interstitial impurities (N, C) and γ-Fe(111) surfaces doped, or not, with Cr, as well as the effect of Cr doping on the dissolution corrosion resistance of the γ-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.

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Acknowledgments

This work was financially supported by the National Science Foundation of China (nos. 51371123, 51304145), the Specialized Research Foundation of the Doctoral Program for Institution of Higher Education (nos. 2013140211003, 20131402120004), the Natural Science Foundation of Shanxi Province (nos. 2014011002–1, 2014021018–1, 2013011010–1, 2013021013–1), and the Opening Fund of the State Key Laboratory of Nonlinear Mechanics.

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Authors and Affiliations

  1. College of Materials Science and Engineering, Taiyuan University of Technology, No. 79 West Yingze Street, Taiyuan, 030024, People’s Republic of China

    Cheng Han, Caili Zhang, Xinglong Liu, Shengyi Zhuang, Hui Huang & Peide Han

  2. Key Laboratory of Interface Science and Engineering in Advanced Materials of Taiyuan University of Technology, Ministry of Education, Taiyuan, 030024, People’s Republic of China

    Cheng Han, Caili Zhang, Xinglong Liu, Shengyi Zhuang, Hui Huang & Peide Han

  3. State Key Laboratory of Nonlinear Mechanics, Institute of Mechanics, Chinese Academy of Sciences, Beijing, 100080, People’s Republic of China

    Xiaolei Wu

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  1. Cheng Han
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Correspondence to Caili Zhang or Peide Han.

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Han, C., Zhang, C., Liu, X. et al. DFT study of the effects of interstitial impurities on the resistance of Cr-doped γ-Fe(111) surface dissolution corrosion. J Mol Model 21, 206 (2015). https://doi.org/10.1007/s00894-015-2755-5

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