The effect of surface reconstruction on the minimum-energy grain boundary fracture path: a first-principles study

The fracture path of grain boundary is often determined by the fracture energy in theoretical studies of the cohesion of grain boundaries. However, the reconstruction of the created surfaces might lead to a different fracture energy which might produce misleading results in the determination of fracture path. We studied this phenomenon by analyzing the charge densities and bond lengths for a Fe-segregated Cu grain boundary with different strains. Presumably, this phenomenon might exist in other systems.