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Stacking fault energy of face-centered cubic metals: thermodynamic and ab initio approaches
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics. Dalian University of Technology, China.ORCID iD: 0000-0001-5676-418X
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics. University of Turku, Finland.
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.ORCID iD: 0000-0002-8382-443X
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.ORCID iD: 0000-0001-9317-6205
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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
Institute of Physics Publishing (IOPP), 2016. Vol. 28, no 39, 395001
Keyword [en]
interfacial energy, stacking fault energy, ab initio
National Category
Physical Sciences
Identifiers
URN: urn:nbn:se:kth:diva-193982DOI: 10.1088/0953-8984/28/39/395001ISI: 000383803700004ScopusID: 2-s2.0-84988489497OAI: oai:DiVA.org:kth-193982DiVA: diva2:1038333
Funder
Swedish Research CouncilSwedish Foundation for Strategic Research Carl Tryggers foundation
Note

QC 20161018

Available from: 2016-10-18 Created: 2016-10-14 Last updated: 2016-10-18Bibliographically approved

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Li, RuihuanLu, SongKim, DongyooSchönecker, StephanVitos, Levente
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