Molecular Dynamics Simulation of the Impact of Fission Fragment Energy Deposition on Ion Tracks in Uranium Dioxide

Abstract

ABSTRACTIn fission based nuclear reactors, uranium dioxide fuel is subject to an intense neutron environment that drives the fission chain reaction. In this process, fission fragments will be produced with an energy reaching 1 MeV/amu. These fragments will initially lose energy through inelastic interactions resulting in excitations of the electronic structure. The excitations subsequently transfer energy to the atomic lattice through electron-phonon (e-p) coupling resulting in a thermal spike which may enhance mobility of fuel atoms. Consequently, the enhanced mobility resulting from fission energy deposition is expected to promote annealing of lattice defects such as ion tracks. Classical molecular dynamics (MD) simulations of uranium dioxide were performed using the LAMMPS code to investigate the effects of fission enhanced mobility on ion tracks formed in the fuel. The MD model was composed of 10×60×60 unit cells, 432000 atoms, and used a Buckingham potential to describe interatomic interactions. A two-temperature model was used to capture the process of fission energy deposition in the electronic subsystem and its transfer to the atomic lattice through e-p coupling. Previous MD simulations demonstrated that fission-enhanced diffusion became more pronounced as the electronic system behavior was varied from metal-like to insulator-like, i.e., increasing the e-p coupling strength. In the present MD simulations, the annealing of an existing ion track (radius nearly 3.0 nm) due to the interaction with 18 keV/nm and 22 keV/nm fission fragments was observed. For a metal-like system (weak e-p coupling), it was found that the track persisted with a radius of nearly 3.0 nm. For an insulator-like system (strong e-p coupling), it was found that the track can be reduced significantly in size approaching a radius of 1.4 nm.