Abstract
First-principles fully relaxed tensile and shear test simulations were performed on tilt Mg grain boundary (GB) models, with and without H segregation, to investigate mechanisms of H embrittlement of Mg. Strengthening as a result of covalent-like characteristics of Mg–H bonds prevailed over weakening of Mg–Mg bonds resulting from charge transfer; as a result, an H atom strengthened the GB. In addition, because the strong Mg–H bonds suppressed macroscopic GB fracture, elongation to failure was not reduced by H segregation. However, the resistance to GB shearing was increased by H segregation. It is therefore suggested that H segregation enhances crack growth at the GB, because dislocation emission from the crack tip is suppressed, resulting in H embrittlement of Mg.
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