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

doi:10.1016/j.apsusc.2012.06.059

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

Department of Materials Science and Engineering

Research output: Contribution to journal › Article › peer-review

45 Citations (Scopus)

Abstract

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 language	English
Pages (from-to)	9977-9981
Number of pages	5
Journal	Applied Surface Science
Volume	258
Issue number	24
DOIs	https://doi.org/10.1016/j.apsusc.2012.06.059
Publication status	Published - 2012 Oct 1

Bibliographical note

Funding Information:
This work is supported by the Basic Science Research Program through the National Research Foundation of Korea (NRF) funded by the Ministry of Education, Science and Technology (NRF Grant no. 2011-8-0952 ).

All Science Journal Classification (ASJC) codes

Chemistry(all)
Condensed Matter Physics
Physics and Astronomy(all)
Surfaces and Interfaces
Surfaces, Coatings and Films

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

abstract = "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.",

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AB - 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.

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

Abstract

Bibliographical note

All Science Journal Classification (ASJC) codes

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