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Figure 3
The original measured XRD scan (in blue) in comparison with a simulated scan (in orange), using our framework. Using conventional analysis methods, we identified hematite, magnetite and wuestite with 7, 33 and 60% wpi, respectively. The differences account for unit-cell, PO and CS variations of the used diffraction patterns. We use a normalized y axis (count) to compensate for differences of the absolute intensities owing to different measuring times. Thus, small effects like air scattering are almost not noticeable but present.

IUCrJ
Volume 8| Part 3| May 2021| Pages 408-420
ISSN: 2052-2525
https://doi.org/10.1107/S2052252521002402