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.