X-ray diffraction and molecular dynamics simulation studies of molten uranium chloride

Journal article

The structure of molten UCl3 at 1200 K was studied by high-temperature X-ray diffraction and molecular dynamics simulation. The XRD data was reproduced by the simulation with a polarizable ionic model. The nearest U3+-Cl- distance was 2.85 Å with coordination number 8.0, implying that the 8-fold structure (UCl 8)5- is predominant in the melt - in contradiction to earlier suggestions of octahedral coordination. The potential model, which had been optimized by comparison with the structural dat...

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Authors: Okamoto, Y; Madden, P; Minato, K

• Publication status: Published
• Journal: JOURNAL OF NUCLEAR MATERIALS
• Volume: 344
• Issue: 1-3
• Pages: 109-114
• Publication date: 2005-09-01
• DOI: 10.1016/j.jnucmat.2005.04.026
• ISSN: 0022-3115
• Language: English