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Hydrogen (H) induced damage in metals has been a long-standing woe for manyindustrial applications. One form of such damage is linked to H clustering, forwhich the atomic origin remains contended, particularly for non-hydride formingmetals. In this work, we systematically studied H clustering behavior in bccmetals represented by W, Fe, Mo, and Cr, combining first-principlescalculations, atomistic and Monte Carlo simulations. H clustering has beenshown to be energetically favorable, and can be strongly facilitated byanisotropic stress field, dominated by the tensile component along one of the<001> crystalline directions. We showed that the stress effect can be wellpredicted by the continuum model based on H formation volume tensor, and that Hclustering is thermodynamically possible at edge dislocations, evidenced bynanohydride formation at rather low levels of H concentration. Moreover,anisotropy in the stress effect is well reflected in nanohydride morphologyaround dislocations, with nanohydride growth occurring in the form of thinplatelet structures that maximize one <001> tension. In particular, the <001>type edge dislocation, with the <001> tensile component maximized, has beenshown to be highly effective in facilitating H aggregation, thus expected toplay an important role in H clustering in bcc metals, in close agreement withrecent experimental observations. This work explicitly and quantitativelyclarifies the anisotropic nature of stress effect on H energetics and Hclustering behaviors, offering mechanistic insights critical towardsunderstanding H-induced damages in metals.

Hydrogen clustering in bcc metals: atomic origin and strong stress anisotropy