Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1564873 | Journal of Nuclear Materials | 2015 | 5 Pages |
•The behaviors of H in LBE are investigated.•We clearly explain the dynamic process of the interaction between H and O in LBE.•The equilibrium concentrations of H, H2, HO, O and H2O in LBE at different temperatures are predicted.•The mechanism of H-controlled O concentration in LBE is revealed.
First-principles molecular dynamics simulations have been performed to study the behaviors of H and the dynamic process of H-controlled O concentration in the liquid lead bismuth eutectic (LBE). Our calculations show that H2 molecules in LBE are dissociated to be diffusive H atoms, taking the forms of H-metal clusters. Meanwhile, H prefers to interact with O in LBE to form HO radicals and H2O molecules, reducing the O concentration in LBE. With the mass action analysis, we quantitatively predict the variation of the O concentration in LBE with the amount of the introduced H2 at different temperatures. Our results are practical for the H-controlled O concentration in LBE experiments.