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Please use this identifier to cite or link to this item: http://apo.ansto.gov.au/dspace/handle/10238/6342

Title: Density and structural effects in the radiation tolerance of TiO2 polymorphs
Authors: Qin, MJ
Kuo, EY
Whittle, KR
Middleburgh, SC
Robinson, M
Marks, NA
Lumpkin, GR
Keywords: MOLECULAR DYNAMICS METHOD
ION BEAMS
DEFECTS
IRRADIATION
AMORPHOUS STATE
RUTILE
Issue Date: 5-Aug-2013
Publisher: IOP Publishing
Citation: Qin, 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.
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. © 2013, IOP Publishing Ltd.
URI: http://dx.doi.org/10.1088/0953-8984/25/35/355402
http://apo.ansto.gov.au/dspace/handle/10238/6342
ISSN: 0953-8984
Appears in Collections:Journal Articles

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