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Figure 3
The angular dependence of [\Theta(r,r',\theta)] for three different radial shells: [r = r' = 2.5] Å (top left), [r = r' = 4.3] Å (top middle) and [r = r' = 6.6] Å (top right). The peak positions show good agreement with the sum [\tilde{g}^{(3)}(r,r',\theta) + \tilde{g}^{(3)}(r,r',\pi-\theta)] shown by the solid lines in the second row that are calculated directly from the simulated atomic structures. The dashed lines in the second row show the asymmetric correlation [\tilde{g}^{(3)}(r,r',\theta)] for reference. All [\tilde{g}^{(3)}(r,r',\theta)] plots have been normalized to a maximum value of unity. The lattice diagrams are examples of the atoms from the f.c.c. lattice (in red) that contribute to peaks in [\tilde{g}^{(3)}(r,r',\theta)]. To aid comparison, the plots have been offset and [\Theta(r,r',\theta)] has been scaled by a factor of 7 ×10-5 for the crystalline case and by factor of 5 for the liquid case.

IUCrJ
Volume 4| Part 1| January 2017| Pages 24-36
ISSN: 2052-2525
https://doi.org/10.1107/S2052252516016730