Molecular dynamics investigation of dislocation-hydrogen/helium interactions in tungsten.

In this study, molecular dynamics (MD) simulations were used to systematically investigate the behaviour of hydrogen (H) and helium (He) around 1/2<111> screw dislocations (SDs) and 1/2<111>{110} edge dislocations (EDs) in tungsten (W). The binding energy distributions of H and He around these two dislocations were obtained by molecular statics methods. The results revealed that both types of dislocation cores strongly attracted H and He atoms, and capture strengths were stronger for EDs than SDs. The simulations predicted that two factors influenced the interaction: strain fields of dislocations (effects of dislocations on H/He atoms) and residual stresses of H/He atoms (influences of H/He atoms on dislocations), which were validated. In the selection of trapping sites, H was synergistically affected by hydrostatic compressive and shear stress fields, and He was influenced only by shear stress fields. Conversely, the insertion of H atoms reduced the local lattice distortion of the SDs and induced the EDs to glide. He atoms repelled neighbouring atoms to increase the free volume of the trapping site. The diffusion behaviour of H/He atoms around dislocation cores was studied through nudged elastic band (NEB) and MD methods. Both H and He atoms tended to diffuse along screw channels around SD lines and one-dimensional channels inclined to ED lines, preferentially migrating along the dislocation line. The results of this study provide new insight into the retention and diffusion of H and He atoms in W. However, we have not been able to determine the clear influence of dislocations on the retention amount and diffusion tendency of H or He atom. [ABSTRACT FROM AUTHOR]