Fig. 4: Three-dimensional renderings of the 3D-ΔPDF signatures at the shortest interatomic vectors generated from electron (m–p), neutron (i–j) and x-ray (e–h) diffraction experiments compared to the calculated signatures (q–t).
From: Quantitative three-dimensional local order analysis of nanomaterials through electron diffraction
The leftmost column (a–d) highlights the respective interatomic vectors as links in the average fluorite structure model. Metal sites are green and oxygen (and vacancy) sites are purple. The rightmost column (q–t) shows the signature generated from the calculated diffraction pattern of a simplified model23 using the kinematic approximation. Black lines in the renderings are along the 〈100〉-directions and the crossing indicates the average interatomic vector. Rendering volume in the range −0.15 ≤ Δa, Δb, Δc ≤ 0.15 around the average interatomic vector. Positive correlations are in red, and negative correlations are in blue. Isosurfaces are shown relative to the minimum observed density in the respective 3D-ΔPDF with the lowest isosurface at 5 % (1 % for the \(\left(\frac{1}{2},\frac{1}{2},\frac{1}{2}\right)\) interatomic vector).
