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Interaction between hydrogen (H) and metals is central to many materialsproblems of scientific and technological importance. Chief among them is thedevelopment of H storage and H-resistant materials. H segregation or trappingat lattice defects, including vacancies, dislocations, grain boundaries, etc,plays a crucial role in determining the properties of these materials. Here,through first-principles simulations, we propose a unified mechanism involvingcharge transfer induced strain destabilization to understand H segregationbehavior at vacancies. We discover that H prefers to occupy interstitials withhigh pre-existing charge densities and the availability of such interstitialssets the limit on H trapping capacity at a vacancy. Once the maximum H capacityis reached, the dominant charge donors switch from the nearest-neighbor (NN) tothe next-nearest-neighbor (NNN) metal atoms. Accompanying with this long-rangecharge transfer, a significant reorganization energy would occur, leading toinstability of the H-vacancy complex. The physical picture unveiled hereappears universal across the BCC series and is believed to be relevant to othermetals/defects as well. The insight gained from this study is expected to haveimportant implications for the design of H storage and H-resistant materials.

A Unified Mechanism for Hydrogen Trapping at Metal Vacancies