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dc.contributor.authorQin, M.
dc.contributor.authorKuo, E.
dc.contributor.authorWhittle, K.
dc.contributor.authorMiddleburgh, S.
dc.contributor.authorRobinson, Marc
dc.contributor.authorMarks, Nigel
dc.contributor.authorLumpkin, G.
dc.date.accessioned2017-01-30T13:01:37Z
dc.date.available2017-01-30T13:01:37Z
dc.date.created2013-09-02T20:00:21Z
dc.date.issued2013
dc.identifier.citationQin, M.J. and Kuo, E.Y. and Whittle, K.R. and Middleburgh, S.C. and Robinson, M. and Marks, N.A. and Lumpkin, G.R. 2013. Density and structural effects in the radiation tolerance of TiO2 polymorphs. Journal of Physics: Condensed Matter. 25 (35): pp. 1-8.
dc.identifier.urihttp://hdl.handle.net/20.500.11937/27853
dc.identifier.doi10.1088/0953-8984/25/35/355402
dc.description.abstract

The radiation response of TiO2 has been studied using molecular dynamics. The simulations are motivated by experimental observations that the three low-pressure polymorphs, rutile, brookite and anatase, exhibit vastly different tolerances to amorphization under ion-beam irradiation. To understand the role of structure we perform large numbers of simulations using the small thermal spike method. We quantify to high statistical accuracy the number of defects created as a function of temperature and structure type, and reproduce all the main trends observed experimentally. To evaluate a hypothesis that volumetric strain relative to the amorphous phase is an important driving force for defect recovery, we perform spike simulations in which the crystalline density is varied over a wide range. Remarkably, the large differences between the polymorphs disappear once the density difference is taken into account. This finding demonstrates that density is an important factor which controls radiation tolerance in TiO2.

dc.publisherInstitute of Physics Publishing Ltd.
dc.titleDensity and structural effects in the radiation tolerance of TiO2 polymorphs
dc.typeJournal Article
dcterms.source.volume25
dcterms.source.number35
dcterms.source.startPage1
dcterms.source.endPage8
dcterms.source.issn0953-8984
dcterms.source.titleJournal of Physics: Condensed Matter
curtin.note

This is an author-created, un-copy edited version of an article accepted for publication in Journal of Physics: Condensed matter. IOP Publishing Ltd is not responsible for any errors or omissions in this version of the manuscript or any version derived from it. The Version of Record is available online at http://doi.org/10.1088/0953-8984/25/35/355402

curtin.note

Copyright © 2013 IOP Institute of Physics

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curtin.accessStatusOpen access


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