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We report a first-principles density functional theory study on the role ofgrain boundary and dislocation loop in H blistering in W. At low temperature,the {\Sugma}3(111) tilt grain boundary, when combined with a vacancy ofvanishing formation energy, can trap up to nine H atoms per (1x1) unit in (111)plane. This amount of H weakens the cohesion across the boundary to an extentthat a cleavage along the GB is already exothermic. At high temperature, thiseffect can be still significant. For an infinitely large dislocation loop in(100) plane, four H can be trapped per (1x1) unit even above room temperature,incurring a decohesion strong enough to break the crystal. Our numericalresults demonstrate unambiguously the grain boundaries and dislocation loopscan serve as precursors of H blistering. In addition, no H2 molecules can beformed in either environment before fracture of W bonds starts, well explainingthe H blistering in the absence of voids during non-damaging irradiation.

Role of grain boundary and dislocation loop in H blistering in W: A Density functional theory assessment