An atomic simulation of the influence of hydrogen on the fracture behavior of nickel

A model exploring the effect of the presence of a single hydrogen interstitial on the crack tip configuration of nickel is described. The model is based on a EAM-type potential developed by Daw, Baskes, Bisson, and Wolfer for describing the Ni–Ni, Ni–H, and H–H interactions, and involves the crack tip region of a semi-infinite crack in an infinite solid. Several types of interactions are observed to occur. In a model oriented such that dislocation emission is difficult, hydrogen is observed to increase the crack tip opening displacement (CTOD), exert a force on the crack tip due to interaction between the dilatancy of the defect and the hydrostatic component of the field of the crack, and increase the local tensile stresses. However, the largest contribution to extending the crack derives from the energy released when a hydrogen interstitial escapes to the crack surface. A hydrogen interstitial is also observed to assist dislocation emission in models with an easy emission orientation.