Modelling of dissolved H in Ga stabilised δ-Pu

The behaviour of hydrogen in Ga stabilised δ-Pu has been investigated using atomistic computer simulation techniques. We have considered only the solid solution of H in Pu–Ga. H diffusivity in the undamaged material was calculated and was shown to depend on the Ga concentration of the Pu–Ga alloy. Furthermore, localised regions of high Ga concentration within the material were shown to block H diffusion pathways. These are important findings and could allow for the possibility to control H diffusion if it were possible to control the Ga configuration within the system. The interaction of H with simple point defects was also investigated and suggests that H will behave differently in cascade damaged systems compared to undamaged systems. Vacancies were observed to trap any H interstitials that enter their vicinity, while the likelihood of dissociation was very low, effectively reducing the H diffusion coefficient to zero. On the other hand, binding energy calculations show that it is energetically unfavourable for a H interstitial to be close to a Pu interstitial. No long range interaction between H and the single point defects was observed.