New Paper and CRG Potential Update - Addition of Xe and Kr parameters for use with the actinide potential model

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:

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