Quasicontinuum simulation of single crystal nano-plate with a mixed-mode crack

The quasicontinuum (QC) method is employed to simulate a nickel single crystal nano-plate with a mixed-mode crack. Atomic stresses near the crack tip are fitted according to the elastoplastic fracture mechanics equations. It is found that the atomic stress fields neighboring the crack tip are also singular and controlled by the atomic stress intensity factors. And then the critical energy release rates for brittle and ductile fracture are computed and compared in order to predict crack propagation or dislocation emission. Four possible slip directions at the crack tip are pointed out. Finally, the slip direction around the crack tip is determined by the shear stress and it is well consistent with the atomic pictures from the QC simulation.