The present work traces the evolution of the modeling of the diffraction line profiles in the Rietveld method, starting from the early and most schematic description with Gaussian curves to the most modern approaches based on the convolution of the line profiles from all contributing effects. Basic theory and applications demonstrate the advantages, in terms of improved results quality and microstructural information made accessible, of a careful but still flexible approach to the instrumental and sample-related diffraction line profile. The instrumental profile function is discussed in some detail for the most common powder diffraction measurement geometries. Examples of applications show the advantages of adopting a convolutive approach for the line profile modeling.

Diffraction Line Profiles in the Rietveld Method / Scardi, Paolo. - In: CRYSTAL GROWTH & DESIGN. - ISSN 1528-7483. - 2020:20(2020), pp. 6903-6916. [10.1021/acs.cgd.0c00956]

Diffraction Line Profiles in the Rietveld Method

Scardi, Paolo
2020-01-01

Abstract

The present work traces the evolution of the modeling of the diffraction line profiles in the Rietveld method, starting from the early and most schematic description with Gaussian curves to the most modern approaches based on the convolution of the line profiles from all contributing effects. Basic theory and applications demonstrate the advantages, in terms of improved results quality and microstructural information made accessible, of a careful but still flexible approach to the instrumental and sample-related diffraction line profile. The instrumental profile function is discussed in some detail for the most common powder diffraction measurement geometries. Examples of applications show the advantages of adopting a convolutive approach for the line profile modeling.
2020
20
Scardi, Paolo
Diffraction Line Profiles in the Rietveld Method / Scardi, Paolo. - In: CRYSTAL GROWTH & DESIGN. - ISSN 1528-7483. - 2020:20(2020), pp. 6903-6916. [10.1021/acs.cgd.0c00956]
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11572/274164
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