Hydrogen isotope population near dislocations in zirconium from molecular dynamics

Performance of zirconium tritides used for hydrogen isotope storage is significantly changed under reactor environments. This can be attributed to the formation of various radiation-induced dislocations. To help gain insight, molecular dynamics simulations have been employed to investigate hydrogen isotope population in zirconium containing different types of edge dislocations. Our studies reveal that hydrogen isotope concentration is highest near the tensile side of dislocation cores and varies based on dislocation type. This increase in hydrogen isotope concentration can be explained by the Boltzmann equation based on calculations using swelling volume and pressure field, with significantly reduced computational cost. Strikingly, because hydrogen isotope in the compressive regions of dislocations is depleted, the overall hydrogen isotope content is found to be unchanged by dislocation formation. These results counter the previous view that the dislocation trapping effect increases hydrogen isotope solubility and provide an understanding of changes in hydrogen isotope pressure under reactor conditions. By elucidating the impact of dislocations on hydrogen isotope storage performance, this research offers insights for optimizing zirconium tritides in nuclear applications. and contributes to the advancement of hydrogen isotope storage materials.