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Metals 2017, 7(9), 366; doi:10.3390/met7090366

DFT Modelling of Cu Segregation in Al-Cu Alloys Covered by an Ultrathin Oxide Film and Possible Links with Passivity

Institut de Recherche de Chimie Paris, CNRS―Chimie ParisTech (PSL) Research University, (UMR 8247), Equipe de Physico-Chimie des Surfaces, 11 rue Pierre et Marie Curie, 75005 Paris, France
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Received: 15 August 2017 / Revised: 5 September 2017 / Accepted: 7 September 2017 / Published: 12 September 2017
(This article belongs to the Special Issue Corrosion Inhibition)
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Abstract

We modelled with Density Functional Theory (DFT) an Al-Cu alloy covered with a passive film, with several Cu concentrations (from the limit of the isolated atom to the monolayer) at the interface with the oxide, as well as Guinier-Preston 1 (GP1) zones. At low (respectively high) concentration, Cu segregates in the first (respectively second) metal layer underneath the passive film. The Cu monolayer is the most stable configuration (−0.37 eV/Cu atom). GP1 zones were modelled, with a three-copper atom cluster in the alloy. The GP1 zone is slightly favoured with respect to the Cu monolayer under the oxide film. A low (respectively high) Cu concentration induces an electronic workfunction increase (respectively decrease) by 0.3 eV (respectively −0.4 to −0.6 eV) as compared to pure Al. In contrast, without oxide, Cu segregation at the Al surface induces no workfunction change at low concentration and an increase of 0.3 eV of the workfunction at high concentration. Thus, the presence of oxide modifies the expected tendency of workfunction increase by adding a more noble metal. For the studied models, no spontaneous electron transfer occurs to the O2 molecule. View Full-Text
Keywords: DFT; aluminium; Al-Cu alloy; corrosion; passive film; electronic workfunction; dioxygen reduction reaction DFT; aluminium; Al-Cu alloy; corrosion; passive film; electronic workfunction; dioxygen reduction reaction
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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

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Cornette, P.; Costa, D.; Marcus, P. DFT Modelling of Cu Segregation in Al-Cu Alloys Covered by an Ultrathin Oxide Film and Possible Links with Passivity. Metals 2017, 7, 366.

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