Ab initio DFT + U predictions of tensile properties of iron oxides

Peilin Liao, Emily A. Carter

Research output: Contribution to journalArticlepeer-review

36 Scopus citations

Abstract

Stress-corrosion cracking of steel is a ubiquitous phenomenon in which steel is chemically corroded, followed by fracture induced by applied loads. The products of steel corrosion in moist air at high temperature (>570°C) are α-Fe 2 O 3 , FeO, and Fe 3 O 4 . Here we employ an ab initio density functional theory + U method to predict the tensile properties of these oxides, to gain insight into failure mechanisms. The universal binding energy relationship of Hayes et al. is employed to extrapolate atomic scale data to macroscopic sample sizes. The extrapolated macroscopic predictions are consistent with experimental measurements. The ordering of tensile strengths is shown to be FeO < Fe 3 O 4 < α-Fe 2 O 3 , which correlates with increasing ionicity (as given by the formal charge on the Fe cations) in the three oxides. The direction that has weakest tensile strength is predicted to be along [011(3/2)(a/c) 2 2] for α-Fe 2 O 3 and along [001] for both FeO and Fe 3 O 4 . The direction dependence of tensile properties for these three iron oxides can be understood via a local bond strain analysis. We also predict that loading FeO along [110] and Fe 3 O 4 along [001] or [111] produces a plastic response prior to brittle fracture at high temperature.

Original languageEnglish (US)
Pages (from-to)6703-6719
Number of pages17
JournalJournal of Materials Chemistry
Volume20
Issue number32
DOIs
StatePublished - Aug 28 2010

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Materials Chemistry

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