Three-dimensional atomistic modeling of microcrack propagation in iron

This paper presents the results of molecular dynamics modeling of quasi-brittle microcrack propagation on the (0 0 1) plane of bcc iron. The nucleation and propagation of such cracks is accompanied by the emission of slip bands from the crack tips. The 3D nature of the model, in conjunction with a Voronoi decomposition post-processing technique, allows us to clarify the atomistic structure of slip bands and to follow the detailed kinetics of slip band expansion and interaction with other microstructural defects. The effects of simulation temperature and alternative defects (in particular, vacancies and micro-voids) on the crack propagation kinetics are discussed.