Quasicontinuum simulation of crack propagation in bcc-Fe
I. R. Vatne, E. Ostby, C. Thaulow and D. Farkas
Materials Science and Engineering A, 528, 5122-5134 (2011).

ABSTRACT
We have investigated fracture in bcc-Fe through multiscale simulations. The
quasicontinuum (QC) method with an embedded atom method (EAM) interatomic
potential is applied. The analyses have been carried out assuming different
crystallographic orientations and different T-stress under Mode I loading. Both
anisotropic and isotropic formulations of the modified boundary layer (MBL)
approach has here been investigated and compared. The results show that the
mechanisms at the crack tip and the critical stress intensity factor K-Ic are
sensitive to both the crystallographic orientation and whether or not the
formulation of the boundary conditions are isotropic or anisotropic. Mechanisms
such as cleavage crack propagation, twinning, and dislocation emission are
observed in the analyses. A short literature review on atomistic and multiscale
simulations of fracture in bcc-Fe has been performed and evaluated, and also
compared with the current results.