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Figure 6
Screenshot of a Mathematica script for comparing the pure Voigt profile, the Reichel approximation and the TCH pseudo-Voigt profile for a given Gaussian standard deviation and Lorentzian HWHM in 2[\theta] or d* space. Values for crystallite size and microstrain were calculated using the formulas by Balzar (1999BB3) under the assumption that the entire width of the peak is caused by either one. A good explanation of how size and strain values are calculated from the FWHM or the integral breadth of a Voigt function in the TOPAS (Coelho, 2018BB13) software is given by Evans (2021BB17).

Journal logoJOURNAL OF
APPLIED
CRYSTALLOGRAPHY
ISSN: 1600-5767
Volume 54| Part 6| December 2021| Pages 1811-1831
https://doi.org/10.1107/S1600576721009183
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