Abstract
A molecular dynamics model of liquid UO2 that is in good agreement with recent high-energy x-ray diffraction data has been analyzed using the Bhatia–Thornton formalism. A pre-peak appears in the topological structure factor SNN(Q) at Q = 1.85(1)Å−1 which is not present in the more common, element specific Faber–Ziman partial structure factors. A radical Voronoi tessellation of the 3D molecular dynamics model shows the presence of a wide distribution of clusters, consistent with presence of highly mobile oxygen atoms. However, 4-fold Voronoi polyhedra (n4) are found to dominate the structure and the majority of clusters can be described by the distribution n3 ⩽ n4 ⩾ n5. It is argued that an open network of 4-fold Voronoi polyhedra could explain the origin of the pre-peak in SNN(Q) and the topological ordering observed in liquid UO2.
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