The austenite/ε martensite interface: A first-principles investigation of the fcc Fe(1 1 1)/hcp Fe(0 0 0 1) system

Seung Joon Lee, Young-Kook Lee, Aloysius Soon

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Based on first-principles density-functional theory, we study the surface energetics and its electronic structure of fcc Fe(1 1 1) and hcp Fe(0 0 0 1), as well as the interfacial properties of the fcc Fe(1 1 1)/hcp Fe(0 0 0 1) system. Interestingly, we find the zero-temperature interfacial energy of this system to be negative, largely accounted for by chemical bonding at this interface. Consequently, this study provides an initial platform for the fundamental understanding of iron interfaces which is closely related to the stacking fault energy in iron alloys.

Original languageEnglish
Pages (from-to)9977-9981
Number of pages5
JournalApplied Surface Science
Issue number24
Publication statusPublished - 2012 Oct 1


All Science Journal Classification (ASJC) codes

  • Surfaces, Coatings and Films

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