Please use this identifier to cite or link to this item: https://hdl.handle.net/11147/6665
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dc.contributor.authorAral, Gürcan-
dc.contributor.authorIslam, Md Mahbubul-
dc.contributor.authorVan Duin, Adri C. T.-
dc.date.accessioned2018-01-09T13:19:12Z-
dc.date.available2018-01-09T13:19:12Z-
dc.date.issued2017-
dc.identifier.citationAral, G., Islam, M. M., and Van Duin, A. C. T. (2017). Role of surface oxidation on the size dependent mechanical properties of nickel nanowires: A ReaxFF molecular dynamics study. Physical Chemistry Chemical Physics, 20(1), 284-298. doi:10.1039/c7cp06906een_US
dc.identifier.issn1463-9084-
dc.identifier.issn1463-9076-
dc.identifier.urihttp://doi.org/10.1039/c7cp06906e-
dc.identifier.urihttp://hdl.handle.net/11147/6665-
dc.description.abstractHighly reactive metallic nickel (Ni) is readily oxidized by oxygen (O2) molecules even at low temperatures. The presence of the naturally resulting pre-oxide shell layer on metallic Ni nano materials such as Ni nanowires (NW) is responsible for degrading the deformation mechanisms and related mechanical properties. However, the role of the pre-oxide shell layer on the metallic Ni NW coupled with the complicated mechanical deformation mechanism and related properties have not yet been fully and independently understood. For this reason, the ReaxFF reactive force field for Ni/O interactions was used to investigate the effect of surface oxide layers and the size-dependent mechanical properties of Ni NWs under precisely controlled tensile loading conditions. To directly quantify the size dependent surface oxidation effect on the tensile mechanical deformation behaviour and related properties for Ni NWs, first, ReaxFF-molecular dynamics (MD) simulations were carried out to study the oxidation kinetics on the free surface of Ni NWs in a molecular O2 environment as a function of various diameters (D = 5.0, 6.5, and 8.0 nm) of the NWs, but at the same length. Single crystalline, pure metallic Ni NWs were also studied as a reference. The results of the oxidation simulations indicate that a surface oxide shell layer with limiting thickness of ∼1.0 nm was formed on the free surface of the bare Ni NW, typically via dissociation of the O-O bonds and the subsequent formation of Ni-O bonds. Furthermore, we investigated the evolution of the size-dependent intrinsic mechanical elastic properties of the core-oxide shell (Ni/NixOy) NWs by comparing them with their un-oxidized counterparts under constant uniaxial tensile loading. We found that the oxide shell layer significantly decreases the mechanical properties of metallic Ni NW as well as facilitates the initiation of plastic deformation as a function of decreasing diameter. The disordered oxide shell layer on the Ni NW's surface remarkably reduces the yield stress and Young's modulus, due to the increased softening effects with the decreasing NW diameter, compared to un-oxidized counterparts. Moreover, the onset of plastic deformation occurs at a relatively low yielding strain and stress level for the smaller diameter of oxide-coated Ni NWs in comparison to their pure counterparts. Furthermore, for pure Ni NWs, Young's modulus, the yielding stress and strain slightly decrease with the decrease in the diameter size of Ni NWs.en_US
dc.description.sponsorshipScientific and Technological Research Council of Turkey (TUBITAK)-BIDEB 2219 (1059B191400364)en_US
dc.language.isoenen_US
dc.publisherRoyal Society of Chemistryen_US
dc.relationinfo:eu-repo/grantAgreement/TUBITAK/1059B191400364en_US
dc.relation.ispartofPhysical Chemistry Chemical Physicsen_US
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.subjectNickel nanowiresen_US
dc.subjectReaxFFen_US
dc.subjectOxidationen_US
dc.subjectMolecular dynamicsen_US
dc.titleRole of surface oxidation on the size dependent mechanical properties of nickel nanowires: A ReaxFF molecular dynamics studyen_US
dc.typeArticleen_US
dc.authoridTR105567en_US
dc.institutionauthorAral, Gürcan-
dc.departmentİzmir Institute of Technology. Physicsen_US
dc.identifier.volume20en_US
dc.identifier.issue1en_US
dc.identifier.startpage284en_US
dc.identifier.endpage298en_US
dc.identifier.wosWOS:000418374800032en_US
dc.identifier.scopus2-s2.0-85039412172en_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.identifier.doi10.1039/c7cp06906e-
dc.identifier.pmid29205239en_US
dc.relation.doi10.1039/c7cp06906een_US
dc.coverage.doi10.1039/c7cp06906een_US
dc.identifier.wosqualityQ1-
dc.identifier.scopusqualityQ1-
item.languageiso639-1en-
item.openairecristypehttp://purl.org/coar/resource_type/c_18cf-
item.grantfulltextopen-
item.cerifentitytypePublications-
item.fulltextWith Fulltext-
item.openairetypeArticle-
crisitem.author.dept04.05. Department of Pyhsics-
Appears in Collections:Physics / Fizik
PubMed İndeksli Yayınlar Koleksiyonu / PubMed Indexed Publications Collection
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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