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Determination of the structure and properties of an edge dislocation in rutile TiO2

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dc.contributor Háskóli Íslands
dc.contributor University of Iceland
dc.contributor.author Maras, Emile
dc.contributor.author Saito, Mitsuhiro
dc.contributor.author Inoue, Kazutoshi
dc.contributor.author Jónsson, Hannes
dc.contributor.author Ikuhara, Yuichi
dc.contributor.author McKenna, Keith Patrick
dc.date.accessioned 2020-05-27T13:41:35Z
dc.date.available 2020-05-27T13:41:35Z
dc.date.issued 2019-01-15
dc.identifier.citation Maras, E., Saito, M., Inoue, K., Jónsson, H., Ikuhara, Y., & Mckenna, K. (2019). Determination of the structure and properties of an edge dislocation in rutile TiO2. Acta Materialia, 163, 199-207.
dc.identifier.issn 1359-6454
dc.identifier.uri https://hdl.handle.net/20.500.11815/1847
dc.description Publisher's version (útgefin grein)
dc.description.abstract A global optimization procedure is used to predict the structure and electronic properties of the b = c[001] edge dislocation in rutile TiO2. Over 1000 different atomic configurations have been generated using both semi-empirical and density functional theory estimates of the energy of the system to identify the most stable structure. Both stoichiometric and oxygen deficient dislocation core structures are predicted to be stable depending on the oxygen chemical potential. The latter is associated with Ti3+ species in the dislocation core. The dislocation is predicted to act as a trap for electrons but not for holes suggesting they are not strong recombination centers. The predicted structures and properties are found to be consistent with experimental results obtained using scanning transmission electron microscopy and electron energy loss spectroscopy on samples produced using the bicrystal approach.
dc.description.sponsorship K.P.M. acknowledges support from EPSRC (EP/K003151/1, EP/P006051/1 and EP/P023843/1). This work made use of the facilities of Archer, the UK's national high-performance computing service, via our membership in the UK HPC Materials Chemistry Consortium, which is funded by EPSRC (EP/L000202/1). This study is partly supported by Grant-in-Aid for Specially Promoted Research (No. JP17H06094) from Japan Society for the Promotion of Science, and “Nanotechnology Platform” (Project No. 12024046) from the Ministry of Education, Culture, Sports, Science and Technology, Japan. All data relating to the theoretical calculations created during this research are available by request from the University of York Research database https://doi.org/10.15124/ee8404f9-9b3d-41ec-92cc-44baf9b9382e. We thank R. Sun for useful discussions.
dc.format.extent 199-207
dc.language.iso en
dc.publisher Elsevier BV
dc.relation.ispartofseries Acta Materialia;163
dc.rights info:eu-repo/semantics/openAccess
dc.subject Atomic configurations
dc.subject Oxygen vacancies
dc.subject Density functional theory
dc.subject Atómfræði
dc.title Determination of the structure and properties of an edge dislocation in rutile TiO2
dc.type info:eu-repo/semantics/article
dcterms.license This is an open access article under the CC BY license (http://creativecommons.org/licenses/by/4.0/).
dc.description.version Peer Reviewed
dc.identifier.journal Acta Materialia
dc.identifier.doi 10.1016/j.actamat.2018.10.015
dc.relation.url https://www.sciencedirect.com/science/article/pii/S1359645418308073?via%3Dihub
dc.contributor.department Raunvísindastofnun (HÍ)
dc.contributor.department Science Institute (UI)
dc.contributor.school Verkfræði- og náttúruvísindasvið (HÍ)
dc.contributor.school School of Engineering and Natural Sciences (UI)


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