Energetics and structure of grain boundary triple junctions in graphene

dc.contributorAalto-yliopistofi
dc.contributorAalto Universityen
dc.contributor.authorHirvonen, Petri
dc.contributor.authorFan, Zheyong
dc.contributor.authorErvasti, Mikko M.
dc.contributor.authorHarju, Ari
dc.contributor.authorElder, Ken R.
dc.contributor.authorAla-Nissilä, Tapio
dc.contributor.departmentDepartment of Applied Physics
dc.contributor.departmentOakland University
dc.date.accessioned2017-08-03T12:08:21Z
dc.date.available2017-08-03T12:08:21Z
dc.date.issued2017-07-06
dc.description.abstractGrain boundary triple junctions are a key structural element in polycrystalline materials. They are involved in the formation of microstructures and can influence the mechanical and electronic properties of materials. In this work we study the structure and energetics of triple junctions in graphene using a multiscale modelling approach based on combining the phase field crystal approach with classical molecular dynamics simulations and quantum-mechanical density functional theory calculations. We focus on the atomic structure and formation energy of the triple junctions as a function of the misorientation between the adjacent grains. We find that the triple junctions in graphene consist mostly of five-fold and seven-fold carbon rings. Most importantly, in addition to positive triple junction formation energies we also find a significant number of orientations for which the formation energy is negative.en
dc.description.versionPeer revieweden
dc.format.extent1-14
dc.format.mimetypeapplication/pdf
dc.identifier.citationHirvonen , P , Fan , Z , Ervasti , M M , Harju , A , Elder , K R & Ala-Nissilä , T 2017 , ' Energetics and structure of grain boundary triple junctions in graphene ' , Scientific Reports , vol. 7 , no. 1 , 4754 , pp. 1-14 . https://doi.org/10.1038/s41598-017-04852-wen
dc.identifier.doi10.1038/s41598-017-04852-w
dc.identifier.issn2045-2322
dc.identifier.otherPURE UUID: 2c1548c6-5133-4be1-9094-6feca8d43764
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dc.identifier.urihttps://aaltodoc.aalto.fi/handle/123456789/27366
dc.identifier.urnURN:NBN:fi:aalto-201708036334
dc.language.isoenen
dc.relation.ispartofseriesScientific Reportsen
dc.relation.ispartofseriesVolume 7, issue 1en
dc.rightsopenAccessen
dc.titleEnergetics and structure of grain boundary triple junctions in grapheneen
dc.typeA1 Alkuperäisartikkeli tieteellisessä aikakauslehdessäfi
dc.type.versionpublishedVersion
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