Passivation of steel surface: An atomistic modeling approach aided with X-ray analyses

Tongyan Pan, Adri C.T. Van Duin

Research output: Contribution to journalArticlepeer-review

24 Scopus citations


Using a quantum mechanics-based atomistic modeling approach and X-ray analyses, we explored the oxidation process of steel surface in a typical ambient condition. The growth of iron oxides on steel surface was found to be highly dependent on the thermodynamics and availability of reactants. Three oxidation stages were identified before the formation of a high-density triplex structure on steel surface, after which the oxidation of iron atoms progressed at a significantly reduced speed. Results from this atomistic study can be expected to improve the understanding of the passivation and depassivation of steel surface toward an effective control of iron corrosion.

Original languageEnglish (US)
Pages (from-to)3223-3226
Number of pages4
JournalMaterials Letters
Issue number21-22
StatePublished - Nov 2011

All Science Journal Classification (ASJC) codes

  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering


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