Hydrogen embrittlement in a magnesium grain boundary: a first-principles study

First-principles fully relaxed tensile and shear test simulations were performed on Σ10(11 2-bar 4)/[1 1-bar 00] 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. (paper)