Energetic recoils in UO2 simulated using five different potentials.
This report presents the results of classical molecular dynamics simulations of the diffuse premelting transition, melting, and defect production by 1 keV U recoils in UO(2) using five different rigid ion potentials. The experimentally observed premelting transition occurred for all five cases. For all the potentials studied, dynamic defect annealing is highly effective and is accompanied by replacement events on the anion sublattice. The primary damage state after approximately 15 ps consists of isolated Frenkel pairs and interstitial and vacancy clusters of various sizes. The average displacement energy varies from approximately 28 to approximately 83 eV and the number of Frenkel pairs is different by a factor of 3 depending on the choice of potential. The size and spatial distribution of vacancy and interstitial clusters is drastically different for the potentials studied. The results provide statistics of defect production. They point to a pressing need to determine defect formation, migration, and binding energies in UO(2) from first principles and to develop reliable potentials based on this data for simulating microstructural evolution in nuclear fuel under operating conditions.
Devanathan
Ram
R
Chemical and Materials Sciences Division, Pacific Northwest National Laboratory, MS K8-87, Richland, Washington 99352, USA. ram.devanathan@pnl.gov
Yu
Jianguo
J
Weber
William J
WJ