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Properties of interfaces between copper and copper sulphide/oxide films
Stockholm University, Faculty of Science, Department of Physics.ORCID iD: 0000-0003-3832-2331
Stockholm University, Faculty of Science, Department of Physics. Universidade Federal de Minas Gerais, Brazil.ORCID iD: 0000-0002-8871-3368
Stockholm University, Faculty of Science, Department of Physics.ORCID iD: 0000-0003-1133-9934
Number of Authors: 42021 (English)In: Corrosion Science, ISSN 0010-938X, E-ISSN 1879-0496, Vol. 183, article id 109313Article in journal (Refereed) Published
Abstract [en]

We compare different means of predicting and rationalizing properties of corrosion films aiming at gaining deeper understanding of the behaviour of copper in aqueous and sulphide-containing environments. Purely geometrical tools ranging from mean bulk information to anisotropic and facet-specific approaches are discussed, and their performances compared against DFT-based stability and property evaluations of a range of interfaces arising from combining low-index crystallographic planes of the compounds Cu, Cu2O, and Cu2S. We demonstrate the necessity to consider facet-specific interactions to understand nanolevel differences between Cu2S and Cu2O film behaviour, and that thin films cannot be directly described by bulk properties.

Place, publisher, year, edition, pages
2021. Vol. 183, article id 109313
Keywords [en]
Copper (A), Modelling studies (B), Interfaces (C), Passive film (C), Oxidation (C), Sulphidation (C)
National Category
Materials Engineering
Identifiers
URN: urn:nbn:se:su:diva-193028DOI: 10.1016/j.corsci.2021.109313ISI: 000634158200002OAI: oai:DiVA.org:su-193028DiVA, id: diva2:1554013
Available from: 2021-05-11 Created: 2021-05-11 Last updated: 2022-02-28Bibliographically approved

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Halldin Stenlid, JoakimCampos dos Santos, EgonPettersson, Lars G. M.

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