Obtaining diffuse scattering patterns from computer simulations – a retrospective

Welberry, T.R.

doi:10.1107/S2052520621012865

Acta Crystallographica Section B
Acta Crystallographica
Section B STRUCTURAL SCIENCE, CRYSTAL ENGINEERING AND MATERIALS

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Figure 10
Diffraction patterns for PCNB. (a) X-ray data for the hk0 section. (b) X-ray data for the 0kl section. (c), (d) are corresponding patterns calculated using Diffuse from a model crystal comprising (48 × 48 × 48) unit cells. (e), (f) are corresponding patterns calculated using Scatty from the same model crystal with the EXPANSION_ORDER parameter set to 9. Note in (f) c^* is vertical and b^* is horizontal.

STRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS

ISSN: 2052-5206

Volume 78| Part 3| June 2022| Pages 344-355

https://doi.org/10.1107/S2052520621012865

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