Please use this identifier to cite or link to this item: https://hdl.handle.net/11147/6004
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dc.contributor.authorAral, Gürcan-
dc.contributor.authorWang, Yun-Jiang-
dc.contributor.authorOgata, Shigenobu-
dc.contributor.authorVan Duin, Adri C.T.-
dc.date.accessioned2017-07-24T13:40:54Z
dc.date.available2017-07-24T13:40:54Z
dc.date.issued2016-10-07
dc.identifier.citationAral, G., Wang, Y.-J., Ogata, S., and Van Duin, A.C.T. (2016). Effects of oxidation on tensile deformation of iron nanowires: Insights from reactive molecular dynamics simulations. Journal of Applied Physics, 120(13). doi:10.1063/1.4963828en_US
dc.identifier.issn0021-8979
dc.identifier.issn0021-8979-
dc.identifier.issn1089-7550-
dc.identifier.urihttps://doi.org/10.1063/1.4963828
dc.identifier.urihttp://hdl.handle.net/11147/6004
dc.description.abstractThe influence of oxidation on the mechanical properties of nanostructured metals is rarely explored and remains poorly understood. To address this knowledge gap, in this work, we systematically investigate the mechanical properties and changes in the metallic iron (Fe) nanowires (NWs) under various atmospheric conditions of ambient dry O2 and in a vacuum. More specifically, we focus on the effect of oxide shell layer thickness over Fe NW surfaces at room temperature. We use molecular dynamics (MD) simulations with the variable charge ReaxFF force field potential model that dynamically handles charge variation among atoms as well as breaking and forming of the chemical bonds associated with the oxidation reaction. The ReaxFF potential model allows us to study large length scale mechanical atomistic deformation processes under the tensile strain deformation process, coupled with quantum mechanically accurate descriptions of chemical reactions. To study the influence of an oxide layer, three oxide shell layer thicknesses of ∼4.81 Å, ∼5.33 Å, and ∼6.57 Å are formed on the pure Fe NW free surfaces. It is observed that the increase in the oxide layer thickness on the Fe NW surface reduces both the yield stress and the critical strain. We further note that the tensile mechanical deformation behaviors of Fe NWs are dependent on the presence of surface oxidation, which lowers the onset of plastic deformation. Our MD simulations show that twinning is of significant importance in the mechanical behavior of the pure and oxide-coated Fe NWs; however, twin nucleation occurs at a lower strain level when Fe NWs are coated with thicker oxide layers. The increase in the oxide shell layer thickness also reduces the external stress required to initiate plastic deformation.en_US
dc.description.sponsorshipScientific and Technological Research Council of Turkey (BIDEB 2219 1059B191400364)en_US
dc.language.isoenen_US
dc.publisherAmerican Institute of Physicsen_US
dc.relation.ispartofJournal of Applied Physicsen_US
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.subjectBond strengthen_US
dc.subjectCrystallographyen_US
dc.subjectOxidationen_US
dc.subjectNanowiresen_US
dc.subjectTensile strainen_US
dc.subjectPlastic deformationen_US
dc.titleEffects of oxidation on tensile deformation of iron nanowires: Insights from reactive molecular dynamics simulationsen_US
dc.typeArticleen_US
dc.authoridTR105567en_US
dc.institutionauthorAral, Gürcan-
dc.departmentİzmir Institute of Technology. Physicsen_US
dc.identifier.volume120en_US
dc.identifier.issue13en_US
dc.identifier.wosWOS:000386155100028en_US
dc.identifier.scopus2-s2.0-84989921877en_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.identifier.doi10.1063/1.4963828-
dc.relation.doi10.1063/1.4963828en_US
dc.coverage.doi10.1063/1.4963828en_US
dc.identifier.wosqualityQ2-
dc.identifier.scopusqualityQ1-
item.openairetypeArticle-
item.openairecristypehttp://purl.org/coar/resource_type/c_18cf-
item.fulltextWith Fulltext-
item.languageiso639-1en-
item.cerifentitytypePublications-
item.grantfulltextopen-
crisitem.author.dept04.05. Department of Pyhsics-
Appears in Collections:Physics / Fizik
Scopus İndeksli Yayınlar Koleksiyonu / Scopus Indexed Publications Collection
WoS İndeksli Yayınlar Koleksiyonu / WoS Indexed Publications Collection
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