He migration and bubble formation in Ga stabilised delta-Pu
MetadataShow full item record
The migration and formation of He into bubbles in Ga stabilised δ-Pu has been investigated using molecular dynamics simulation. Formation energy calculations indicate that isolated He interstitial atoms are unfavourable and that it is preferential for He to reside as a substitutional atom at the expense of producing a Pu self-interstitial. Migration energy barrier calculations and on-the-fly kinetic Monte Carlo simulations support this result establishing that an interstitial He atom soon becomes substitutional, after which migration is unlikely unless assisted by local vacancies. He-vacancy cluster formation energies show that as the void size increases, a He:vacancy ratio up to 2:1 becomes energetically favourable over isolated He substitutional atoms and vacancies.
Showing items related by title, author, creator and subject.
Walker, A.; Woodley, S.; Slater, B.; Wright, Kathleen (2009)We have studied the formation and migration of point defects within the magnesium sub-lattice inforsterite using a combination of empirical and quantum mechanical modelling methodologies. Empiricalmodels based on a ...
Defects and dislocations in MgO: atomic scale models of impurity segregation and fast pipe diffusionZhang, Feiwu; Walker, A.; Wright, K.; Gale, Julian (2010)Dislocations are known to influence the formation and migration of point defects in crystalline materials. We use a recently developed method for the simulation of the cores of dislocations in ionic materials to study the ...
Bejina, F.; Blanchard, M.; Wright, Kathleen; Price, D. (2009)Computer simulation techniques were used to investigate the effect of pressure on magnesium diffusionin forsterite between 0 and 10 GPa. We studied the diffusion path along the c crystallographic axis (we always refer to ...