Potential parameters have been derived for Xe and Kr in CeO₂, ThO₂, UO₂ and PuO₂.

The CRG model for actinide oxides has been effective at reproducing a wide range of properties for actinide oxides and CeO₂. Many problems relating to fuel performance revolve around the behaviour of the fission gases Xe and Kr in nuclear fuel. We have, thus, used a new approach, which combines DFT with MD at 300K, 1500K, 3000K and 5000K, to develop interactions for Xe and Kr in CeO₂, ThO₂, UO₂, PuO₂, and mixed oxides.

The fission-product model is described in our new paper:

• M.W.D. Cooper, N. Kuganathan, P.A. Burr, M.J.D. Rushton, R.W. Grimes, C.R. Stanek and D.A. Andersson, “Development of Xe and Kr empirical potentials for CeO₂, ThO₂, UO₂ and PuO₂, combining DFT with high temperature MD”, Journal of Physics: Condensed Matter, 28 (2016) 405401. doi:10.1088/0953–8984/28/40/405401

The website has been updated to include the new parameter set. Additionally, the support files for LAMMPS have also been updated.

• Visit the fission gases potential page for more information.
• Visit the actinides potential page for more information.