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Stacking fault energy of face-centered cubic metals: thermodynamic and ab initio approaches
Royal Inst Technol, Dept Mat Sci & Engn, Appl Mat Phys, S-10044 Stockholm, Sweden.;Dalian Univ Technol, Sch Phys & Optoelect Technol, Dalian 116024, Peoples R China.;Dalian Univ Technol, Coll Adv Sci & Technol, Dalian 116024, Peoples R China..
Royal Inst Technol, Dept Mat Sci & Engn, Appl Mat Phys, S-10044 Stockholm, Sweden.;Univ Turku, Dept Phys & Astron, FI-20014 Turku, Finland..
Royal Inst Technol, Dept Mat Sci & Engn, Appl Mat Phys, S-10044 Stockholm, Sweden..
Royal Inst Technol, Dept Mat Sci & Engn, Appl Mat Phys, S-10044 Stockholm, Sweden..
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2016 (English)In: Journal of Physics: Condensed Matter, ISSN 0953-8984, E-ISSN 1361-648X, Vol. 28, no 39, 395001Article in journal (Refereed) Published
Abstract [en]

The formation energy of the interface between face-centered cubic (fcc) and hexagonal close packed (hcp) structures is a key parameter in determining the stacking fault energy (SFE) of fcc metals and alloys using thermodynamic calculations. It is often assumed that the contribution of the planar fault energy to the SFE has the same order of magnitude as the bulk part, and thus the lack of precise information about it can become the limiting factor in thermodynamic predictions. Here, we differentiate between the interfacial energy for the coherent fcc(1 1 1)/hcp(0 0 0 1) interface and the 'pseudo-interfacial energy' that enters the thermodynamic expression for the SFE. Using first-principles calculations, we determine the coherent and pseudo-interfacial energies for six elemental metals (A1, Ni, Cu, Ag, Pt, and Au) and three paramagnetic Fe-Cr-Ni alloys. Our results show that the two interfacial energies significantly differ from each other. We observe a strong chemistry dependence for both interfacial energies. The calculated pseudo-interfacial energies for the Fe-Cr-Ni steels agree well with the available literature data. We discuss the effects of strain on the description of planar faults via thermodynamic and ab initio approaches.

Place, publisher, year, edition, pages
2016. Vol. 28, no 39, 395001
Keyword [en]
interfacial energy, stacking fault energy, ab initio
National Category
Condensed Matter Physics
Identifiers
URN: urn:nbn:se:uu:diva-305312DOI: 10.1088/0953-8984/28/39/395001ISI: 000383803700004OAI: oai:DiVA.org:uu-305312DiVA: diva2:1037775
Funder
Swedish Research CouncilSwedish Foundation for Strategic Research Carl Tryggers foundation
Available from: 2016-10-18 Created: 2016-10-14 Last updated: 2016-10-18Bibliographically approved

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Vitos, Levente
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