Structure, bonding, and adhesion at the TiC(100)/Fe(110) interface from first principles

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Abstract

Using a pseudopotential-based DFT-GGA method, bulk TiC, Fe, their low index surfaces, as well as one TiC/Fe interface were studied. Up to 3-ML-thick coatings of TiC on a five-layer-thick bcc Fe substrate were studied. Results indicate that TiC may be useful as an alternative, environmentally friendly coating for ferritic steels.

Original languageEnglish (US)
Pages (from-to)8982-8996
Number of pages15
JournalJournal of Chemical Physics
Volume118
Issue number19
DOIs
StatePublished - May 15 2003
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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