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. 2022 May 11;78(Pt 3):385–391. doi: 10.1107/S2052520622003560

Figure 2.

Figure 2

Sensitivity of the diffuse scattering function to short-range compositional order and its effects. (a) Calculated diffuse scattering patterns for KCl0.5Br0.5 considering only compositional order, as characterised by the Warren–Cowley parameter α (see text). Only one quadrant of the hk0 section is shown, such that the centre of reciprocal space lies at the bottom-left corner of each image. (b) Corresponding diffuse scattering patterns calculated after allowing relaxation of atomic positions according to the empirical potential reported in Catlow et al. (1977). (c) The corresponding thermal diffuse scattering patterns calculated using the SCLD approach described in the main text. (d) The total diffuse scattering function, obtained as the sum of static [panel (b)] and dynamic [panel (c)] contributions. We consider the match to experiment [Fig. 1(c)] to be closest for the α = 0.6, 0.8 values.