Interaction of cracks with grain boundaries in iron bicrystals

Molecular dynamic modelling of seed cracks evolution in iron bicrystals with inclined grain boundaries under uniaxial expansion was carried out. The process of seed crack evolution can be divided into four stages. At the first stage, in the interval of elastic deformations, the seed crack is stationary, and the stresses increase linearly, reaching a maximum value of ~7.0 GPa. At the same time, the atomic volume and stresses at the crack tip before its opening grow significantly faster than the average for the sample. At the second stage, the crack begins to spread into the grain volume. The process of crack propagation leads to an abrupt stress release due to relaxation processes in the areas adjacent to the crack banks and the emission of defects from the crack tip. After reaching the grain boundary, the crack stops and blunts. At the third stage, the crack remains in the grain boundary, and the sample stresses experience significant oscillations, which is caused by the emission of various defects both from the grain boundary and from other interfaces. The emission of defects from the crack tip can cause local migration of the grain boundary, which is formation of a bend on the initially flat surface of the grain boundary. When defects cease to be emitted from the crack tip, the voltage and atomic volume in this region increase rapidly. At the fourth stage, the crack begins to spread into the second grain. It was found that a boundary with a large grain misorientation angle is a more effective barrier restraining crack propagation. Initiation of the seed crack propagation in material is always preceded by an abrupt increase in atomic volume and stresses at the crack tip.