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Kristian Ufer, Georg Roth, Reinhard Kleeberg, Helge Stanjek, Reiner Dohrmann, Jörg Bergmann
Description of X-ray powder pattern of turbostratically disordered layer structures with a Rietveld compatible approach
We address the problem of the quantitative description of X-ray powder pattern of turbostratically disordered layer compounds. The Debye formula is used, which allows the aperiodic description of any arrangement of atoms. With the extension of Yang and Frindt (1996) for the ideal turbostratic case, these calculations are used to generate reference data that are subsequently treated by the Rietveld method. We are able to show that the case of uncorrelated turbostratic disorder can be modelled equally well in a periodic supercell approach with a single layer in the supercell that is suitable for the Rietveld technique. A brief introduction of this new model was given as an oral contribution at EUROCLAY 2003 (Ufer et al., 2003). The fundamental principles are described in this article because of its complexity. The applicability of this approach to real systems is demonstrated for smectite and corundum mixtures.
Zeitschrift für Kristallographie, Oldenbourg Wissenschaftsverlag
Print ISSN: 0044-2968
Volume: 219, 09/2004
Pages: 519 - 527