ABSTRACT

The development of modeling tools which allow for the simultaneous treatment
of scales ranging from Angstroms to microns has stood out as one of the main
challenges in materials modeling. In this paper we discuss a formulation of
the quasicontinuum (QC) method that allows for a treatment of internal
interfaces, opening the possibility of simulating the interactions of cracks,
dislocations and grain boundaries. The model is applied to crack tip
deformation and is shown to account for both brittle fracture and crack tip
dislocation emission. A key example of the method is the treatment of a crack
propagating into a grain boundary which reveals both migration of the boundary
and that the boundary is a source for the emission of dislocations.