Molecular dynamics simulation of crack tip blunting in opposing directions along a symmetrical tilt grain boundary of copper bicrystal

Mode I crack growth along some grain boundaries of copper embrittled by solute segregation shows strong anisotropy. For instance, growth along the direction on the symmetrical tilt boundary has been reported to occur by intergranular brittle fracture, whereas growth along the opposite sense occurs in a ductile manner. In this paper, we simulate such crack configurations using molecular dynamics (embedded atom method [EAM]) in 3-dimensional perfect bicrystalline samples of pure copper of the aforementioned orientation at room temperature. In both cases the response is ductile, crack opening taking place by dislocation emission from the crack tip. The critical stress intensity factors (SIFs) for dislocation emission have been calculated by matching the displacement fields of the atoms in the tip neighbourhood with the continuum elastic fields. They are of the same order of magnitude for both growth senses despite the different morphology of their respective blunted crack tips and of the patterns of dislocations constituting their plastic zones. Thus, it seems that, in agreement with published results of continuum crystalline plasticity for the same problem, the plastic anisotropy associated with the different orientation of the slip systems with respect to the crack cannot in this case explain the experimental behaviour observed with solute embrittled bicrystals.