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

Anna Katerinopoulou; Tonci Balic Zunic; Lars Fahl Lundegaard

doi:10.1107/S0021889811055075

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

Anna Katerinopoulou, Tonci Balic Zunic, Lars Fahl Lundegaard

18 Citations (Scopus)

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.

Original language	English
Journal	Journal of Applied Crystallography
Volume	45
Issue number	1
Pages (from-to)	22-27
Number of pages	6
ISSN	0021-8898
DOIs	https://doi.org/10.1107/S0021889811055075
Publication status	Published - Feb 2012

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10.1107/S0021889811055075

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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.",

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N2 - 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.

AB - 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.

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