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Figure 3
The simple linear chain SRO model. (a) A small region of the simulation array, showing the randomly positioned chains of interstitial O3 atoms. (b) The hk0 diffraction pattern calculated from the full (512 × 512 cells) model with all atoms on their average site positions. Note h is horizontal and k is vertical. (c) The hk0 pattern after size-effect relaxation with ξ1 = 0.0025. (d) The hk0 pattern after size-effect relaxation with ξ1 = −0.0025. (e) A plot showing the size-effect distortion (exaggerated ×40) around a defect corresponding to part (c). (f) A plot showing the size-effect distortion (exaggerated ×40) around a defect corresponding to part (d). It should be noted that the maximum intensity in part (b) is less than half of that in (c) or (d).

IUCrJ
Volume 3| Part 5| September 2016| Pages 309-318
ISSN: 2052-2525
doi:10.1107/S2052252516010629