Abstract
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It has been observed that coherent twin boundaries (CTBs) are resistant to hydrogen embrittlement (HE). However, little is known about the role of inclined twin boundaries in the H-related deformation and failure. Here we comprehensively investigate H segregation and its influence on the mechanical behaviour and deformation mechanisms of inclined ��3 twin boundaries at inclination 0������� ��� 90�� using molecular dynamics simulations. Our results demonstrate that for �� = 0�� CTB and �� = 90�� symmetric incoherent twin boundary (SITB), the presence of H reduces the yield stress required for dislocation nucleation under uniaxial tension, while for inclined twin boundaries (0��<�� < 90��), the yield stress increases with increasing H concentration. Under shear deformation, solute H increases the critical shear stress for the SITB and inclined twin boundaries (0��<�� < 90��). The underlying deformation mechanisms are directly associated with H-modified atomic structure and GB motion. These findings deepen our understanding of the HE mechanisms of inclined twin boundaries, and provide a pathway for designing materials with high HE resistance.