Ab initio density functional theory + U predictions of the shear response of iron oxides

Peilin Liao, Emily A. Carter

Research output: Contribution to journalArticlepeer-review

10 Scopus citations


The products of steel corrosion in moist air are α-Fe 2O3, FeO, and Fe3O4. Here we employ an ab initio density functional theory + U method to predict the shear properties of these oxides, to gain insight into failure mechanisms of oxide scales that form on steel. A renormalization model proposed by Mosey and Carter is employed to extrapolate atomic scale shear strengths to those of macroscopic sample sizes. The extrapolated macroscopic predictions are consistent with experimental measurements. The shear strengths of FeO and Fe3O 4 are predicted to be similar, ∼4.5 MPa, while the shear strength of α-Fe2O3 is predicted to be the largest, ∼7 MPa, for samples 5 mm thick. The preferred slip systems are predicted to be {0 0 0 1}(1 0 1 0) for α-Fe2O3 and {1 1 0} (1 1 0) for both FeO and Fe3O4. These shear strengths are significantly lower than the corresponding tensile strengths, suggesting that these oxide scales are likely to slip before fracturing.

Original languageEnglish (US)
Pages (from-to)5912-5925
Number of pages14
JournalActa Materialia
Issue number18
StatePublished - Oct 2010

All Science Journal Classification (ASJC) codes

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


  • Crystalline oxides
  • Density functional theory
  • Iron
  • Mechanical properties
  • Slip


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