Molecular dynamics characterization of thermodynamic and mechanical properties of Pu as dependent upon alloying additions and defects concentration. Part I

The paper presents results of molecular dynamics (MD) simulations which were performed to investigate mobility of defects in the δ-PuGa alloy. The defects diffuse through thermal fluctuations and MD results provided parameters for the Arrhenius law describing defect diffusion versus temperature. On the basis of this information a model of radiation defect accumulation allowing for different types of defects and grain size was constructed.The annealing of the defects at elevated temperatures and the effect of accelerated ageing due to adding small quantities of Pu-238 upon defect accumulation were evaluated.