First-principles energetics of hydrogen traps in α-Fe: Point defects

W. A. Counts*, C. Wolverton, R. Gibala

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

171 Scopus citations


We performed a series of density functional theory (DFT) calculations to quantify the binding energy of hydrogen to a number of point defects in body-centered cubic Fe, e.g. vacancies, interstitial carbon and substitutional solutes. We found the following: (i) Vacancies are the strongest H trap, with a binding energy of 0.57 eV. (ii) The binding energy of H to C is 0.09 eV. (iii) Most substitutional solutes (except Si, Cr, Mn, Co, and Mo) trap H with positive binding energies up to 0.25 eV. The maximum H binding energy for Si, Cr, Mn, Co and Mo is essentially zero, meaning they do not interact with H. (iv) The H-substitutional solute binding energies are roughly correlated with the solute atom's electronegativity and size. (v) The presence of a solute atom near a vacancy does not affect hydrogen binding to the vacancy provided the solute atom is not significantly larger than Fe.

Original languageEnglish (US)
Pages (from-to)4730-4741
Number of pages12
JournalActa Materialia
Issue number14
StatePublished - Aug 2010


  • Density functional
  • Hydrogen embrittlement
  • Iron
  • Point defects

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Ceramics and Composites
  • Polymers and Plastics
  • Metals and Alloys


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