Structural dependence of threshold displacement energies in rutile, anatase and brookite TiO2

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dc.contributor.authorRobinson, Men_AU
dc.contributor.authorMarks, NAen_AU
dc.contributor.authorLumpkin, GRen_AU
dc.date.accessioned2016-10-24T00:56:17Zen_AU
dc.date.available2016-10-24T00:56:17Zen_AU
dc.date.issued2014-09-15en_AU
dc.date.statistics2016-10-24en_AU
dc.description.abstractSystematic molecular dynamics simulations of low energy cascades have been performed to examine how threshold displacement events are effected by changes in crystal structure. Exploiting the structural proximity of the rutile, anatase and brookite polymorphs of TiO2, a quantitative examination of defect production has been carried out including detailed defect analysis and the determination of values of the threshold displacement energy (Ed). Across all polymorphs comparable values of Ed are reported for oxygen at around 20 eV, with the value for Ti in rutile (73 ± 2 eV) significantly higher than that in brookite (34 ± 1 eV) and anatase (39 ± 1 eV). Quantifying defect formation probability as a function of Primary Knock-on Atom (PKA) energy, simulations in rutile indicate a consistent reduction in defect formation at energies higher than Ed relative to anatase and brookite. Defect cluster analysis reveals a significant proportion of di-Frenkel pairs in anatase at Ti PKA energies around Ed. These clusters, which are stabilised by the localisation of two Frenkel pairs, are associated with a recombination barrier of approximately 0.19 eV. As such, annihilation is likely under typical experimental conditions which suggests an expected increase in the measured Ti value of Ed. Identical O defect populations produced at the threshold by the O PKA in both rutile and anatase explain the comparable values of Ed. At higher O PKA energies, the commencement of defect production on both sublattices in anatase is observed in contrast to the confinement of defects to the O sublattice in rutile. The overall trends reported are consistent with in-situ irradiation experiments and thermal spike simulations, suggesting the contrasting radiation response of the polymorphs of TiO2 is apparent during the initial stages of defect production. © 2014, Elsevier B.V.en_AU
dc.identifier.citationRobinson, M., Marks, N. A., & Lumpkin, G. R. (2014). Structural dependence of threshold displacement energies in rutile, anatase and brookite TiO2. Materials Chemistry and Physics, 147(1–2), 311-318. doi:10.1016/j.matchemphys.2014.05.006en_AU
dc.identifier.govdoc7381en_AU
dc.identifier.issn0254-0584en_AU
dc.identifier.issue1-2en_AU
dc.identifier.journaltitleMaterials Chemistry and Physicsen_AU
dc.identifier.pagination311-318en_AU
dc.identifier.urihttp://dx.doi.org/10.1016/j.matchemphys.2014.05.006en_AU
dc.identifier.urihttp://apo.ansto.gov.au/dspace/handle/10238/7859en_AU
dc.identifier.volume147en_AU
dc.language.isoenen_AU
dc.publisherElsevieren_AU
dc.subjectMicrostructureen_AU
dc.subjectOxidesen_AU
dc.subjectRutileen_AU
dc.subjectCrystal latticesen_AU
dc.subjectPolymersen_AU
dc.subjectAtomic displacementsen_AU
dc.titleStructural dependence of threshold displacement energies in rutile, anatase and brookite TiO2en_AU
dc.typeJournal Articleen_AU
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