Quasicontinuum simulation of single crystal nano-plate with a mixed-mode crack
T. Zhou, X. H. Yang and C. Y. Chen
International Journal of Solids and Structures, 46, 1975-1980 (2009).

ABSTRACT
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.