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Please use this identifier to cite or link to this item: http://hdl.handle.net/10204/2086

Title: Spectroscopic and computer modelling studies of mixed-cation superionic fluorites
Authors: Netshisaulu, TT
Chadwick, AV
Ngoepe, PE
Catlow, CRA
Keywords: Mixed-cation superionic fluorites
Extended x-ray absorption fine structure spectroscopy
Molecular dynamics
Condensed matter
Issue Date: 19-Oct-2005
Publisher: Institute of Physics Publishing Ltd
Citation: Netshisaulu, TT, et al. 2005. Spectroscopic and computer modelling studies of mixed-cation superionic fluorites. Journal of Physics: Condensed Matter, vol. 17(41), pp 6575-6586
Abstract: Mixed-cation superionic fluorites are exceptionally good F- ion conductors due to the mixed nature of the cation sublattice. In this study, the authors used the extended x-ray absorption fine structure (EXAFS) spectroscopy to gain insights into the local environments of the Cd and Pb cations (as a function of composition and temperature) in CdF2 (xPbF(2)) mixed-cation superionic fluorites. A high degree of disorder is shown around both cations. However, the extent of disorder is even larger around the Pb2+ in the entire series of solid solutions, with the highest disorder noted for the x = 60 mol% PbF2 sample. The large values of the Debye-Waller factors of the Pb-F interactions are consistent with the low amplitudes of their Fourier transforms. This can be correlated with relative ionic conductivities of each composition in these materials. Molecular dynamics (MD) has been used as a complementary technique on structural properties; systems were modelled at temperatures ranging from liquid nitrogen temperature, 77 K, to 300 K. Our MD results confirm that disorder is greatest at concentrations x approximate to 60 mol% PbF2.
URI: http://hdl.handle.net/10204/2086
ISSN: 0953-8984
Appears in Collections:Sensor science and technology
General science, engineering & technology

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