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dc.contributor.authorKarakasidis, T. E.en
dc.contributor.authorPapageorgiou, D. G.en
dc.contributor.authorEvangelakis, G. A.en
dc.date.accessioned2015-11-24T17:32:27Z-
dc.date.available2015-11-24T17:32:27Z-
dc.identifier.issn0039-6028-
dc.identifier.urihttps://olympias.lib.uoi.gr/jspui/handle/123456789/13732-
dc.rightsDefault Licence-
dc.subjectmolecular dynamicsen
dc.subjectdiffusion and migrationen
dc.subjectsurface diffusionen
dc.subjectnickel oxidesen
dc.subjectsingle crystal surfacesen
dc.subjectadatomen
dc.subjectisovalent impurity cationsen
dc.subjectmetal-ceramic interfacesen
dc.subjectelectronic-structureen
dc.subjectnickel-oxideen
dc.subjectgrain-boundaryen
dc.subjectnioen
dc.subjectsegregationen
dc.subjecttemperatureen
dc.subjectlayersen
dc.subjectfilmsen
dc.titleCation adatom diffusion on the NiO(001) surface by molecular dynamics simulationen
heal.typejournalArticle-
heal.type.enJournal articleen
heal.type.elΆρθρο Περιοδικούel
heal.identifier.secondary<Go to ISI>://000169686400007-
heal.identifier.secondaryhttp://ac.els-cdn.com/S0039602801010639/1-s2.0-S0039602801010639-main.pdf?_tid=863ede789360b3ca76f8cafe4aae0d33&acdnat=1339753199_9f64f22caac97bf0c956a43ad68c489c-
heal.languageen-
heal.accesscampus-
heal.recordProviderΠανεπιστήμιο Ιωαννίνων. Σχολή Θετικών Επιστημών. Τμήμα Μηχανικών Επιστήμης Υλικώνel
heal.publicationDate2001-
heal.abstractWe present results concerning the diffusion of Ni2+ adatom on the (001) surface of NiO obtained by molecular dynamics simulations based on a rigid ion potential model. A wide temperature region was covered ranging from 0.29T(m) up to 0.85T(m), T-m being the melting point of the model system. Two possible adatom positions were found on the surface in accordance with static calculations. From the detailed analysis of the ionic trajectories it came out that the adatom diffuses on the surface via hopping and exchange mechanisms. Both processes exhibit Arrhenius behavior from where we deduced the corresponding migration energies. In addition, we found two distinct temperature regions reflecting different energetic requirements for hopping diffusion. This is due to the spontaneous creation of anionic adatom that combine with the cationic adatom at high temperatures. Moreover, we found that although the frequency rates for hopping and exchange are comparable, the exchange mechanisms participate to the diffusion coefficient more than the hopping process by as much as an order of magnitude at high temperatures. (C) 2001 Elsevier Science B.V. All rights reserved.en
heal.publisherElsevieren
heal.journalNameSurface Scienceen
heal.journalTypepeer reviewed-
heal.fullTextAvailabilityTRUE-
Appears in Collections:Άρθρα σε επιστημονικά περιοδικά ( Ανοικτά)

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