Journal of Applied Crystallography

Volume 45, Part 1 (February 2012)


research papers



J. Appl. Cryst. (2012). 45, 22-27    [ doi:10.1107/S0021889811055075 ]

Application of the ellipsoid modeling of the average shape of nanosized crystallites in powder diffraction

A. Katerinopoulou, T. Balic-Zunic and L. F. Lundegaard

Abstract: Anisotropic broadening correction in X-ray powder diffraction by an ellipsoidal formula is applied on samples with nanosized crystals. Two cases of minerals with largely anisotropic crystallite shapes are presented. The properly applied formalism not only improves the fitting of the theoretical and observed diffraction diagrams but also gives direct information about realistic crystallite shapes and sizes. The approach is demonstrated using the Rietveld refinement program TOPAS and it is easily adaptable to other similar software.

Keywords: anisotropic line broadening; ellipsoidal formula; crystallite size; crystallite shape; X-ray powder diffraction.


rtvdisplay fileplot datadownload file

Rietveld powder data file (CIF format) (325.5 kbytes)
[ doi:10.1107/S0021889811055075/ks5301UT97_Fig1asup2.rtv ]
Contains datablock UT97_Fig1a


rtvdisplay fileplot datadownload file

Rietveld powder data file (CIF format) (325.5 kbytes)
[ doi:10.1107/S0021889811055075/ks5301UT97_Fig1bsup4.rtv ]
Contains datablock UT97_Fig1b


rtvdisplay fileplot datadownload file

Rietveld powder data file (CIF format) (179.2 kbytes)
[ doi:10.1107/S0021889811055075/ks5301goet_Fig4asup6.rtv ]
Contains datablock goet_Fig4a


rtvdisplay fileplot datadownload file

Rietveld powder data file (CIF format) (330.9 kbytes)
[ doi:10.1107/S0021889811055075/ks5301goet_Fig4bsup8.rtv ]
Contains datablock goet_Fig4b


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