Atomistic simulations on intergranular fracture toughness of copper bicrystals with symmetric tilt grain boundaries

The intergranular fracture toughness of Cu bicrystals with symmetric tilt grain boundaries was investigated using atomistic simulations. Mode I fracture of Cu bicrystals with an intergranular crack was considered. The boundary conditions were specified by the near-tip displacement fields obtained based on linear elastic fracture mechanics (LEFM). Based on the energy interpretation of the energy release rate, a two-specimen method was adopted to determine the fracture toughness. The simulation results of the fracture toughness matched well with those determined using LEFM. In contrast to the toughness obtained using the Griffith energy criterion, the atomistic simulation results for the same bicrystal were not constants, but dependent on the crack-tip circumstances. This behavior was mainly associated with the different local stress conditions and fracture patterns observed for the different models.