Density and structural effects in the radiation tolerance of TiO2 polymorphs

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dc.contributor.authorQin, MJen_AU
dc.contributor.authorKuo, EYen_AU
dc.contributor.authorWhittle, KRen_AU
dc.contributor.authorMiddleburgh, SCen_AU
dc.contributor.authorRobinson, Men_AU
dc.contributor.authorMarks, NAen_AU
dc.contributor.authorLumpkin, GRen_AU
dc.date.accessioned2015-10-20T00:17:03Zen_AU
dc.date.available2015-10-20T00:17:03Zen_AU
dc.date.issued2013-08-05en_AU
dc.date.statistics2015-10-15en_AU
dc.description.abstractThe 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. © 2013, IOP Publishing Ltd.en_AU
dc.identifier.citationQin, M. J., Kuo, E. Y., Whittle, K. R., Middleburgh, S. C., Robinson, M., Marks, N. A., & Lumpkin, G. R. (2013). Density and structural effects in the radiation tolerance of TiO2 polymorphs. Journal of Physics: Condensed Matter, 25(35), 1450-1456. doi:10.1088/0953-8984/25/35/355402en_AU
dc.identifier.govdoc6190en_AU
dc.identifier.issn0953-8984en_AU
dc.identifier.issue35en_AU
dc.identifier.journaltitleJournal of Physics: Condensed Matteren_AU
dc.identifier.pagination1450-1456en_AU
dc.identifier.urihttp://dx.doi.org/10.1088/0953-8984/25/35/355402en_AU
dc.identifier.urihttp://apo.ansto.gov.au/dspace/handle/10238/6342en_AU
dc.identifier.volume25en_AU
dc.language.isoenen_AU
dc.publisherIOP Publishingen_AU
dc.subjectMolecular dynamics methoden_AU
dc.subjectIon beamsen_AU
dc.subjectDefectsen_AU
dc.subjectIrradiationen_AU
dc.subjectAmorphous stateen_AU
dc.subjectRutileen_AU
dc.titleDensity and structural effects in the radiation tolerance of TiO2 polymorphsen_AU
dc.typeJournal Articleen_AU
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