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Vacancies at the Cu-Nb semicoherent interface
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory. Univ Tartu, Inst Technol, Intelligent Mat & Syst Lab, EE-50411 Tartu, Estonia.ORCID iD: 0000-0003-3699-680X
Univ Tartu, Inst Technol, Intelligent Mat & Syst Lab, EE-50411 Tartu, Estonia.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
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2017 (English)In: Modelling and Simulation in Materials Science and Engineering, ISSN 0965-0393, E-ISSN 1361-651X, Vol. 25, no 2, article id 025012Article in journal (Refereed) Published
Abstract [en]

We present the 0 K structures and formation energies for vacancy clusters of up to four vacancies and migration barriers for a single vacancy at a semicoherent Kurdjumov-Sachs Cu-Nb interface using ab initio calculations. Two main results emerge from this study, first that the predicted vacancy structure is compact, differing notoriously with predictions based on available empirical potentials, and second that vacancy clusters containing up to four vacancies have a smaller formation energy than monovacancy in bulk. Additionally, the binding energies show that the vacancy clusters are energetically stable for clusters having up to four vacancies. Nudged elastic band calculations of migration barriers show that the migration of a vacancy from one misfit dislocation intersection to another is highly improbable due to the high barriers. These findings suggest that at nonzero temperatures the interface will be preloaded with vacancy clusters with a relatively large capture radius for interstitials in the interface plane, implying that the semicoherent Cu-Nb interface could be a highly effective sink for point defects that form due to irradiation.

Place, publisher, year, edition, pages
2017. Vol. 25, no 2, article id 025012
Keywords [en]
vacancies, migration barrier, semicoherent meta-metal interface, density functional theory calculations
National Category
Condensed Matter Physics
Identifiers
URN: urn:nbn:se:uu:diva-360222DOI: 10.1088/1361-651X/25/2/025012ISI: 000425270700001OAI: oai:DiVA.org:uu-360222DiVA, id: diva2:1247079
Funder
EU, FP7, Seventh Framework Programme, 263273Carl Tryggers foundation Swedish Nuclear Fuel and Waste Management Company, SKBAvailable from: 2018-09-11 Created: 2018-09-11 Last updated: 2018-09-11Bibliographically approved

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Metsanurk, ErkiTamm, ArturKlintenberg, Mattias

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