Please use this identifier to cite or link to this item: https://hdl.handle.net/11147/2237
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dc.contributor.authorHasnaoui, A.-
dc.contributor.authorPolitano, O.-
dc.contributor.authorSalazar, J. M.-
dc.contributor.authorAral, Gürcan-
dc.date.accessioned2016-10-14T06:49:35Z
dc.date.available2016-10-14T06:49:35Z
dc.date.issued2006
dc.identifier.citationHasnaoui, A., Politano, O., Salazar, J. M., and Aral, G. (2006). Nanoscale oxide growth on Al single crystals at low temperatures: Variable charge molecular dynamics simulations. Physical Review B - Condensed Matter and Materials Physics, 73(3). doi:10.1103/PhysRevB.73.035427en_US
dc.identifier.issn1098-0121
dc.identifier.issn1098-0121-
dc.identifier.issn1550-235X-
dc.identifier.urihttp://doi.org/10.1103/PhysRevB.73.035427
dc.identifier.urihttp://hdl.handle.net/11147/2237
dc.description.abstractWe investigate the oxidation of aluminum low-index surfaces [(100), (110), and (111)] at low temperatures (300-600 K) and three different gas pressure values. We use molecular dynamics (MD) simulations with dynamic charge transfer between atoms where the interaction between atoms is described by the Es+ potential composed of the embedded atom method (EAM) potential and an electrostatic contribution. In the considered temperature range and under different gas pressure conditions, the growth kinetics follow a direct logarithmic law where the oxide thickness is limited to a value of ∼3 nm. The fitted curves allow us to determine the temperature and the pressure dependencies of the parameters involved in the growth law. During the adsorption stage, we observe a rotation of the oxygen pair as a precursor process to its dissociation. In most cases, the rotation aligns the molecule vertically to the Al surface. The separation distance after dissociation ranges from 3 to 9. Atomistic observations revealed that the oxide presents a dominant tetrahedral (Al O4) environment in the inner layer and mixed tetrahedral and octahedral (Al O6) environments in the outer oxide region when the oxide thickness reaches values beyond ∼2 nm.en_US
dc.description.sponsorshipRegional Consil of Burgundy and the CNRS-Franceen_US
dc.language.isoenen_US
dc.publisherAmerican Physical Societyen_US
dc.relation.ispartofPhysical Review B - Condensed Matter and Materials Physicsen_US
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.subjectTheory and models of film growthen_US
dc.subjectOxidationen_US
dc.subjectComputational modelingen_US
dc.subjectSimulationen_US
dc.titleNanoscale oxide growth on Al single crystals at low temperatures: Variable charge molecular dynamics simulationsen_US
dc.typeArticleen_US
dc.authoridTR105567en_US
dc.institutionauthorAral, Gürcan-
dc.departmentIzmir Institute of Technology. Physicsen_US
dc.identifier.volume73en_US
dc.identifier.issue3en_US
dc.identifier.wosWOS:000235009500151en_US
dc.identifier.scopus2-s2.0-33244495518en_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.identifier.doi10.1103/PhysRevB.73.035427-
dc.relation.doi10.1103/PhysRevB.73.035427en_US
dc.coverage.doi10.1103/PhysRevB.73.035427en_US
dc.identifier.scopusqualityQ1-
item.fulltextWith Fulltext-
item.openairetypeArticle-
item.cerifentitytypePublications-
item.languageiso639-1en-
item.openairecristypehttp://purl.org/coar/resource_type/c_18cf-
item.grantfulltextopen-
crisitem.author.dept04.05. Department of Pyhsics-
Appears in Collections:Physics / Fizik
Scopus İndeksli Yayınlar Koleksiyonu / Scopus Indexed Publications Collection
Sürdürülebilir Yeşil Kampüs Koleksiyonu / Sustainable Green Campus Collection
WoS İndeksli Yayınlar Koleksiyonu / WoS Indexed Publications Collection
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