Synergetic effects of impurities and alloying element Cr on oxidation and dissolution corrosion of Ni (111) surfaces: A DFT study
作者: S.-H. DangC.-X. LiP.-D. Han
作者单位: 1College of Electronic Information and Engineering, Key Laboratory of Extraordinary Bond Engineering and Advanced Materials Technology, Yangtze Normal University, Chongqing 408100, China
2College of Materials Science and Engineering, Taiyuan University of Technology, Taiyuan 030024, China
刊名: Chinese Journal of Physics, 2019, Vol.61 , pp.1-7
来源数据库: Elsevier Journal
DOI: 10.1016/j.cjph.2019.07.001
关键词: NickelCr segregationInterstitial impuritiesDissolution corrosionFirst-principles study
原始语种摘要: Abstract(#br)Using density-functional calculations, we studied the interactions between interstitial impurities (H, O, N, S, and P) and Ni (111) surfaces doped, or not, with Cr, and studied the effect of Cr doping on the dissolution corrosion resistance of Ni(111) surfaces. The aim of this work was to study, at the atomic scale, the effects of Cr on the segregation behaviors of impurities and the synergetic effects between co-doped atoms on the resistance to dissolution corrosion of Ni (111) surfaces. The results indicate that impurities S, P, O, and H prefer to be trapped at near-surface sites, that Cr was uniformly distributed in the Ni crystal and can affect the segregation behavior of impurities S and P to move toward the surface, and it affects impurities N and O such that they shift...
全文获取路径: Elsevier  (合作)

  • corrosion 腐蚀
  • dissolution 溶解
  • alloying 合金化
  • atomic 原子的
  • segregation 分凝
  • formation 建造
  • doped 掺杂(了)的掺了添加剂的
  • distributed 分布的
  • trapped 捕集了的
  • corroded 熔蚀的