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Figure 2
Accuracy of the SAS and shape function. Powder intensity profiles for a 20 nm spherical nanoparticle (a) and a 16 nm cubic nanoparticle (b) with f.c.c. (unit cell 3.8907 Å) structure and identical volumes. We compare the SAS particle shape contributions computed using the shape function with powder intensity profiles simulated with the DSE and the WPDFM method. The Rayleigh solution for the spherical particle is shown as a reference. (b) The SAS particle shape contribution for the cubic particle was computed using an increasing number of directions [i.e. (@40) 40 ×40, (@80) 80 ×80, (@400) 400 ×400] to approximate the shape function. (c) Shape function for the cubic particle computed using an increasing number of directions (left scale), and their difference (right scale) compared with the solution using the highest number of directions. (d) Reduced PDFs G(r ) and negative shape function [ - \gamma (r )], which is the correction term in equation (6)[link].

Journal logoJOURNAL OF
APPLIED
CRYSTALLOGRAPHY
ISSN: 1600-5767
Volume 55| Part 2| April 2022| Pages 329-339
https://doi.org/10.1107/S1600576722001261
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