Quasicontinuum simulation of crack propagation in bcc-Fe

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. (C) 2011 Elsevier B.V. All rights reserved.