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Figure 5
Radial distribution functions, g(r). (a) The radial distribution function from a 10 × 10 × 10 cubic crystal model (a = 3.5 nm), calculated according to equation (6[link]) with spherical subunits with a radius of 0.1 nm, with (red curve) and without (blue curve) thermal fluctuations (σu = 0.1 nm). (b) Repeating the calculation in (a) with a subunit radius of 0.01 nm, with (red curve) and without (blue curve) thermal fluctuations (σu = 0.03 nm). We added a radius to the subunit lattice points to avoid delta functions at the peak positions and get results that are closer to reality. (c) The radial distribution function of the same crystal model (assuming the subunits are points), without thermal fluctuations, computed by equation (14[link]) [using S(q) from Fig. 6[link] (blue curve), computed until a qmax of 100 nm−1], using Simpson's integration or DST.

Journal logoJOURNAL OF
APPLIED
CRYSTALLOGRAPHY
ISSN: 1600-5767
Volume 56| Part 4| August 2023| Pages 1295-1303
https://doi.org/10.1107/S1600576723005319
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