Vacancy mechanism of oxygen diffusivity in bcc Fe: A first-principles study

S. L. Shang, H. Z. Fang, J. Wang, C. P. Guo, Y. Wang, P. D. Jablonski, Y. Du, Z. K. Liu

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58 Scopus citations


Diffusivity of interstitial oxygen (O) in bcc iron (Fe) with and without the effect of vacancy has been investigated in terms of first-principles calculations within the framework of transition state theory. Examination of migration pathway and phonon results indicates that O in octahedral interstice is always energetically favorable (minimum energy) with and without vacancy. It is found that vacancy possesses an extremely high affinity for O in bcc Fe, increasing dramatically the energy barrier (~80%) for O migration, and in turn, making the predicted diffusion coefficient of O in bcc Fe in favorable accord with experiments.

Original languageEnglish (US)
Pages (from-to)94-102
Number of pages9
JournalCorrosion Science
StatePublished - Jun 2014

All Science Journal Classification (ASJC) codes

  • General Chemistry
  • General Chemical Engineering
  • General Materials Science


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