caa a22 4500 605513082 CHVBK 20210128100658.0 cr unu---uuuuu 210128e20150801xx s 000 0 eng 10.1007/s00894-015-2755-5 doi (NATIONALLICENCE)springer-10.1007/s00894-015-2755-5 DFT study of the effects of interstitial impurities on the resistance of Cr-doped γ-Fe(111) surface dissolution corrosion [Elektronische Daten] [Cheng Han, Caili Zhang, Xinglong Liu, Shengyi Zhuang, Hui Huang, Peide Han, Xiaolei Wu] 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. Springer-Verlag Berlin Heidelberg, 2015 Cr segregation nationallicence Interstitial impurities nationallicence Dissolution corrosion nationallicence Electrode potential nationallicence DFT nationallicence Han Cheng College of Materials Science and Engineering, Taiyuan University of Technology, No. 79 West Yingze Street, 030024, Taiyuan, People's Republic of China aut Zhang Caili College of Materials Science and Engineering, Taiyuan University of Technology, No. 79 West Yingze Street, 030024, Taiyuan, People's Republic of China aut Liu Xinglong College of Materials Science and Engineering, Taiyuan University of Technology, No. 79 West Yingze Street, 030024, Taiyuan, People's Republic of China aut Zhuang Shengyi College of Materials Science and Engineering, Taiyuan University of Technology, No. 79 West Yingze Street, 030024, Taiyuan, People's Republic of China aut Huang Hui College of Materials Science and Engineering, Taiyuan University of Technology, No. 79 West Yingze Street, 030024, Taiyuan, People's Republic of China aut Han Peide College of Materials Science and Engineering, Taiyuan University of Technology, No. 79 West Yingze Street, 030024, Taiyuan, People's Republic of China aut Wu Xiaolei State Key Laboratory of Nonlinear Mechanics, Institute of Mechanics, Chinese Academy of Sciences, 100080, Beijing, People's Republic of China aut Journal of Molecular Modeling Springer Berlin Heidelberg 21/8(2015-08-01), 1-9 1610-2940 21:8<1 2015 21 894 https://doi.org/10.1007/s00894-015-2755-5 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00894-015-2755-5 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Han Cheng College of Materials Science and Engineering, Taiyuan University of Technology, No. 79 West Yingze Street, 030024, Taiyuan, People's Republic of China aut NATIONALLICENCE 700 1- Zhang Caili College of Materials Science and Engineering, Taiyuan University of Technology, No. 79 West Yingze Street, 030024, Taiyuan, People's Republic of China aut NATIONALLICENCE 700 1- Liu Xinglong College of Materials Science and Engineering, Taiyuan University of Technology, No. 79 West Yingze Street, 030024, Taiyuan, People's Republic of China aut NATIONALLICENCE 700 1- Zhuang Shengyi College of Materials Science and Engineering, Taiyuan University of Technology, No. 79 West Yingze Street, 030024, Taiyuan, People's Republic of China aut NATIONALLICENCE 700 1- Huang Hui College of Materials Science and Engineering, Taiyuan University of Technology, No. 79 West Yingze Street, 030024, Taiyuan, People's Republic of China aut NATIONALLICENCE 700 1- Han Peide College of Materials Science and Engineering, Taiyuan University of Technology, No. 79 West Yingze Street, 030024, Taiyuan, People's Republic of China aut NATIONALLICENCE 700 1- Wu Xiaolei State Key Laboratory of Nonlinear Mechanics, Institute of Mechanics, Chinese Academy of Sciences, 100080, Beijing, People's Republic of China aut NATIONALLICENCE 773 0- Journal of Molecular Modeling Springer Berlin Heidelberg 21/8(2015-08-01), 1-9 1610-2940 21:8<1 2015 21 894