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Parametric Rietveld refinement [PDF]
Journal of Applied Crystallography, 2007 In this paper the method of parametric Rietveld refinement is described, in which an ensemble of diffraction data collected as a function of time, temperature, pressure or any other variable are fitted to a single evolving structural model. Parametric refinement offers a number of potential benefits over independent or sequential analysis.
Graham W Stinton +2 more
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AutoFP: a GUI for highly automated Rietveld refinement using an expert system algorithm based onFullProf [PDF]
Journal of Applied Crystallography, 2015 AutoFP, a highly automated software toolkit, has been developed to improve the extent of automation of the widely used Rietveld refinement program FullProf [Rodríguez-Carvajal (1993). Physica B, 192, 55-69].
Xiaopeng Cui, Zhenjie Feng, Yuan Jin
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Rietveld refinement of a wrong crystal structure
Acta Crystallographica Section B: Structural Science, 2007Rietveld refinements are generally used to confirm crystal structures solved from powder diffraction data. If the Rietveld refinement converges with low R values and with a smooth difference curve, and the structure looks chemically sensible, the resulting structure is generally considered to be close to the correct crystal structure. Here we present a
Christian Buchsbaum +2 more
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Parallel processing for Rietveld refinement [PDF]
Journal of Applied Crystallography, 2002 A method for speeding Rietveld refinements using parallel computing is presented. The method can be applied to most, if not all, Rietveld refinement programs. An example implementation for the Los AlamosGeneral Structure Analysis System(GSAS) package is described.
Todd R Zeitler, Brian H Toby
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Rietveld refinement for CuInSe2 and CuIn3Se5
Journal of Alloys and Compounds, 2004Rietveld refinements for copper indium selenides CuInSe2 and CuIn3Se5 and their mixture were performed using data collected at a Bragg–Brentano diffractometer. The values of lattice parameters, axial ratio and positional parameters are discussed and compared to available literature data for single crystals and polycrystals.
W Paszkowicz, R Lewandowska, R Bacewicz
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An analysis of the Rietveld refinement method
Journal of Applied Crystallography, 1979An analysis of the Rietveld profile refinement method used in the interpretation of neutron or X-ray powder diffraction patterns has been carried out. It is shown that the values obtained for the structural parameters are not exactly the same as those obtained from an integrated intensity refinement of the same data and that the standard deviations of ...
M. Sakata, M. J. Cooper
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Rietveld refinement of nanocrystalline phases
Nanostructured Materials, 1997Abstract Nanocrystalline phases give rise to x-ray diffraction patterns similar to those obtained for the corresponding microcrystalline system, but broadened by effect of crystallite size. Because of this similarity, for the analysis of the diffraction patterns of nanostructures, the x-ray diffraction techniques developed for microcrystalline ...
null Bokhimi +3 more
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Rietveld refinement of the structure of Sr0.3Ba0.7FCl
Journal of Solid State Chemistry, 1988Abstract The structure of Sr0.3Ba0.7FCl, formula weight 176.87, was determined by the Rietveld refinement procedure from X-ray powder diffraction data. This structure was solved in space group P2 n , Z = 2 with a = 4.335(1), b = 4.304(1), c = 7.146(3), A, and γ = 90.379(2)°; Rf = 0.055, Rwp = 0.141.
Wieslaw Lasocha, Harry A. Eick
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Texture in Rietveld refinement
Journal of Applied Crystallography, 1992A texture model suitable for use in Rietveld-refinement programs is proposed. It is based on the series expansion of the pole distribution function in symmetrized harmonics. The model was tested on a textured plate sample of Al2O3.
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Reviews in Mineralogy and Geochemistry, 2006
A polycrystalline powder can be represented in reciprocal space as a set of nested spherical shells positioned with their centers at the origin (Warren 1990) (Fig. 1⇓). These shells each arise from a reciprocal lattice point from the myriad (e.g. ~109 mm−3 for 1μm crystallites) of small crystals, ideally with random orientation, in the sample.
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A polycrystalline powder can be represented in reciprocal space as a set of nested spherical shells positioned with their centers at the origin (Warren 1990) (Fig. 1⇓). These shells each arise from a reciprocal lattice point from the myriad (e.g. ~109 mm−3 for 1μm crystallites) of small crystals, ideally with random orientation, in the sample.
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