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Routine (an)isotropic crystallite size analysis in the double-Voigt approximation done right?

Published online by Cambridge University Press:  13 March 2017

D. Ectors Open the ORCID record for D. Ectors [Opens in a new window] ,
F. Goetz-Neunhoeffer  and
J. Neubauer
D. Ectors*
Affiliation:
Mineralogy, GeoZentrum Nordbayern, University of Erlangen-Nuernberg (FAU), Erlangen 91054, Bavaria, Germany
F. Goetz-Neunhoeffer
Affiliation:
Mineralogy, GeoZentrum Nordbayern, University of Erlangen-Nuernberg (FAU), Erlangen 91054, Bavaria, Germany
J. Neubauer
Affiliation:
Mineralogy, GeoZentrum Nordbayern, University of Erlangen-Nuernberg (FAU), Erlangen 91054, Bavaria, Germany
*
a)Author to whom correspondence should be addressed. Electronic mail: [email protected]
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Abstract

In this study, the application of (an)isotropic size determination using a recently proposed model for the double-Voigt approach is demonstrated and validated against line profile simulations using the Whole Powder Pattern Modelling approach. The fitting of simulated line profiles demonstrates that the attained crystallite sizes and morphologies are in very reasonable agreement with the simulated values and thus demonstrate that even in routine application scenarios credible size and morphology information can be obtained using the double-Voigt approximation. The aim of this contribution is to provide a comprehensive introduction to the problem, address the practical application of the developed model, and discuss the accuracy of the double-Voigt approach and derived size parameters. Mathematical formulations for the visualization of modeled morphologies, supporting the application of the recently developed macros, are additionally provided.

Keywords

anisotropic crystallite sizesize–strainRietvelddouble-VoigtTOPAS
Type
Technical Articles
Information
Powder Diffraction , Volume 32 , Supplement S1 , September 2017 , pp. S27 - S34
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Copyright
Copyright © International Centre for Diffraction Data 2017 

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