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dc.contributor.authorZhu, Bonanen
dc.contributor.authorSchusteritsch, Georgen
dc.contributor.authorLu, Pen
dc.contributor.authorMacmanus-Driscoll, JLen
dc.contributor.authorPickard, Christopheren
dc.date.accessioned2019-05-30T23:30:22Z
dc.date.available2019-05-30T23:30:22Z
dc.date.issued2019-06-01en
dc.identifier.issn2166-532X
dc.identifier.urihttps://www.repository.cam.ac.uk/handle/1810/293266
dc.description.abstractVertically aligned nanocomposites (VANs) films have self-assembled pillar-matrix nanostructures. Owing to their large area-to-volume ratios, interfaces in VAN films are expected to play key roles in inducing functional properties, but our understanding is hindered by limited knowledge about their structures. Motivated by the lack of definitive explanation for the experimentally-found enhanced ionic conductivity in Sm-doped-CeO₂/SrTiO₃ VAN films, we determine the structure at vertical interfaces using random structure searching and explore how it can affect ionic conduction. Interatomic potentials are used to perform the initial searching, followed by first-principles calculations for refinement. Previously unknown structures are found, with lower energy than that of an optimized hand-built model. We find a strongly distorted oxygen sub-lattice which gives a complex landscape of vacancy energies. The cation lattice remains similar to the bulk phase, but has a localized strain field. The excess energy of the interface is similar to that of high angle grain boundaries in SrTiO₃.
dc.description.sponsorshipChina Scholarship Council Cambridge Commonwealth, European and International Trust
dc.publisherAIP Publishing LLC
dc.rightsAll rights reserved
dc.rights.uri
dc.titleDetermining interface structures in vertically aligned nanocomposite filmsen
dc.typeArticle
prism.issueIdentifier6en
prism.publicationDate2019en
prism.publicationNameAPL Materialsen
prism.volume7en
dc.identifier.doi10.17863/CAM.40418
dcterms.dateAccepted2019-05-29en
rioxxterms.versionofrecord10.1063/1.5099204en
rioxxterms.versionAM
rioxxterms.licenseref.urihttp://creativecommons.org/licenses/by/4.0/en
rioxxterms.licenseref.startdate2019-06-01en
dc.contributor.orcidZhu, Bonan [0000-0001-5601-6130]
dc.contributor.orcidPickard, Christopher [0000-0002-9684-5432]
dc.identifier.eissn2166-532X
rioxxterms.typeJournal Article/Reviewen
pubs.funder-project-idEPSRC (EP/P007767/1)
pubs.funder-project-idEPSRC (EP/J010863/2)
pubs.funder-project-idEPSRC (EP/P022596/1)
pubs.funder-project-idRoyal Society (WM150023)
cam.orpheus.successMon Jun 08 08:21:21 BST 2020 - The item has an open VoR version.*
rioxxterms.freetoread.startdate2022-05-30


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