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 | |
| Publication status | Published - 2012 Oct 1 |
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All Science Journal Classification (ASJC) codes
- Surfaces, Coatings and Films
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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. / Lee, Seung Joon; Lee, Young-Kook; Soon, Aloysius.
In: Applied Surface Science, Vol. 258, No. 24, 01.10.2012, p. 9977-9981.Research output: Contribution to journal › Article
TY - JOUR
T1 - The austenite/ε martensite interface
T2 - A first-principles investigation of the fcc Fe(1 1 1)/hcp Fe(0 0 0 1) system
AU - Lee, Seung Joon
AU - Lee, Young-Kook
AU - Soon, Aloysius
PY - 2012/10/1
Y1 - 2012/10/1
N2 - 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.
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.
UR - http://www.scopus.com/inward/record.url?scp=84864683807&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=84864683807&partnerID=8YFLogxK
U2 - 10.1016/j.apsusc.2012.06.059
DO - 10.1016/j.apsusc.2012.06.059
M3 - Article
AN - SCOPUS:84864683807
VL - 258
SP - 9977
EP - 9981
JO - Applied Surface Science
JF - Applied Surface Science
SN - 0169-4332
IS - 24
ER -