The hydrogen-helium-vacancy interaction and hydrogen-vacancy clusters formation mechanisms in chromium: A first-principles study

Attributing to excellent corrosion resistance and low neutron absorption cross-section, chromium (Cr) has been considered as a promising advanced structural nuclear material. Under extreme radiation conditions, the coexistence of vacancies (Vac), hydrogen (H), and helium (He) modifies the evolution trajectory of H-defect clusters, and significantly impacts the performance of materials, all of which are under extensive investigations. Here, the occupancy mechanism of H atoms and influencing factors in Vac₁/He₁Vac₁ systems are comprehensively studied by first-principles calculations. Based on the exhaustive investigation of H-He-Vac interactions, the equilibrium distance between H-H pairs is delineated. Serving as an effective trap center, the Vac₁/He₁Vac₁ cluster exhibits robust attractive forces capable of luring dissociative H atoms within the crystal lattice. The accumulation of H atoms from remote regions towards the defects results in the formation of stable H_n-Vac₁/H_n-He₁Vac₁ complexes. Moreover, it is revealed that the hydrogen-enhanced vacancy mechanism and meticulously examines the factors affecting defect-trapping capabilities and the growth of H-He-Vac complexes, providing an insight into the behavior of hydrogen-defects clusters formation mechanism and the H-He-Vac interaction in Cr.