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dc.contributor.authorPerron, A.
dc.contributor.authorGarruchet, S.
dc.contributor.authorPolitano, O.
dc.contributor.authorAral, G.
dc.contributor.authorVignal, V.
dc.date.accessioned2021-02-12T18:52:23Z
dc.date.available2021-02-12T18:52:23Z
dc.date.issued2010
dc.identifier.issn0022-3697
dc.identifier.urihttps://doi.org/10.1016/j.jpcs.2009.09.008
dc.identifier.urihttps://hdl.handle.net/11147/10632
dc.descriptionPerron, Aurelien/0000-0002-5280-003X; POLITANO, Olivier/0000-0002-2322-431Xen_US
dc.description.abstractWe investigate the oxidation of nanocrystalline aluminum surfaces using molecular dynamics (MD) simulations with the variable charge model that allows charge dynamically transfer among atoms. The interaction potential between atoms is described by the electrostatic plus (Es+) potential model, which is composed of an embedded atom method potential and an electrostatic term. The simulations were performed from 300 to 750 K on polycrystalline samples with a mean grain size of 5 nanometers. We mainly focused on the effect of the temperature parameter on the oxidation kinetic. The results show that, beyond a first linear regime, the kinetics follows a direct logarithmic law (governed by diffusion process) and tends to a limiting value corresponding to a thickness of similar to 3 nm. We also characterized at 600 K the effects of an external applied strain on the microstructure and the chemical composition of oxide films formed at the surface. In particular, we obtained a partially crystalline oxide films for all temperatures and we noticed a strong correlation between the degree of crystallinity of the oxide film and the oxidation temperature. (C) 2009 Elsevier Ltd. All rights reserved.en_US
dc.description.sponsorshipHPC-EUROPA [RII3-CT-2003-506079]en_US
dc.description.sponsorshipThe authors want to thanks P. Vashishta, A. Nakano and R. Kalia for fruitful discussions. This work has been partially performed under the HPC-EUROPA (RII3-CT-2003-506079) with the support of the European Community-Research Infrastructure Action under the FP6 "structuring the European Research Area Progamme". Part of computations have been carried out at the CRI-CCUB, IDRIS and ULAKBIM high performance computing center.en_US
dc.language.isoengen_US
dc.publisherPERGAMON-ELSEVIER SCIENCE LTDen_US
dc.relation.isversionof10.1016/j.jpcs.2009.09.008en_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectMetalsen_US
dc.subjectOxidesen_US
dc.subjectThin filmsen_US
dc.subjectDiffusionen_US
dc.subjectMicrostructureen_US
dc.titleOxidation of nanocrystalline aluminum by variable charge molecular dynamicsen_US
dc.typearticleen_US
dc.typearticleen_US
dc.relation.journalJournal of Physics And Chemistry of Solidsen_US
dc.contributor.departmentIzmir Isntitute of Technologyen_US
dc.identifier.volume71en_US
dc.identifier.issue2en_US
dc.identifier.startpage119en_US
dc.identifier.endpage124en_US
dc.identifier.wosWOS:000274841200013
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US


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