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Figure 2
When evaluated at [\theta = 0], [\Theta(r,r',\theta)] provides information about radial correlations. The top row shows the [\Theta(r,r',\theta = 0)] extracted from diffraction simulations of liquid Ni at 3000 K (left), amorphous Ni at 300 K (middle) and an f.c.c. Ni crystal (right). On the bottom left we plot the [r = r'] diagonal which contains peak structure that is similar qualitatively to the pair distribution function (bottom right). All line plots have been normalized to have a maximum value of 1 to aid comparison. The information less than 2.5 Å is a numerical artifact related to the finite resolution of the simulation.

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