Modeling fission spikes in nuclear fuel using a multigroup model of electronic energy transport

In fission based nuclear reactors the fuel is subject to an intense neutron environment that drives the fission chain reaction. Due to this process fission fragments are created with energies reaching 1 MeV/amu that lose energy primarily through inelastic interactions with the electronic structure producing electronic excitations. Subsequently, these excitations thermalize through electron-phonon interactions resulting in the formation of a high temperature thermal spike and associated pressure spike. This process promotes atomic mobility that is expected to evolve lattice defects, including the annealing of latent ion tracks. In this work, a multigroup model for electron energy transport is developed and applied to molecular dynamics simulations in the LAMMPS code to examine fission energy deposition and fission effects in nuclear fuel. This technique utilizes MCNP Monte Carlo electron transport calculations to determine the initial injection of fission energy. To provide a more predictive approach than semi-empirical two-temperature models, the electron-phonon interactions are defined to include multiphonon energy transfer as a function of atomic and electron temperature, and are evaluated from electronic structure calculations using the VASP density functional theory code and PHONON lattice dynamics code. Application of this model to fission energy deposition in uranium dioxide predicts ion track formation and fission enhanced atomic mobility behavior within reasonable agreement of experimental trends. Furthermore, simulations of fission fragment interactions with latent ion tracks demonstrate an annealing effect due to this enhanced mobility.