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Figure 6
(a) X-ray powder pattern simulations using equation (6)[link] for spherical particles with no APB with diameters of 5.0, 6.7 and 9.2 nm. The simulated data were normalized to the number of scatterers and offset for clarity. Each fitted curve is a superposition of peak profiles according to equation (9)[link]. Difference curves between the data and the fits are shown below in the same order as the diffraction patterns from top to bottom. The fitting parameters were the particle size and the peak intensities. (b) A comparison of patterns simulated for particles with and without an APB at the centre. Difference curves between patterns simulated for particles without and with an APB show that some peaks are not affected, marked with `u', while others are broadened, marked with `a'. (c) Fits to the simulated patterns for particles containing an APB at the centre using equation (9)[link]. The only fitting parameter was the APB probability δ. Integral peak intensities and particle sizes were fixed from the fits shown in panel (a).

Journal logoJOURNAL OF
APPLIED
CRYSTALLOGRAPHY
ISSN: 1600-5767
Volume 54| Part 6| December 2021| Pages 1719-1729
https://doi.org/10.1107/S1600576721010128
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