Local heating at the running crack tip in bcc iron according to molecular dynamics

Abstract This study presents estimates of a possible temperature rise at the crack tip from three dimensional (3D) atomistic simulations of fracture via molecular dynamics (MD) technique. Simulations start from an initial temperature of 0 K. The pre-existing edge crack was loaded in tension mode I. Crack initiation in MD is accompanied by surface dislocation emissions and later by a cross slip of the emitted dislocations into other slip systems. This leads both to stress waves radiation and to local heating in the plastic zone created by these dislocations. The local heating at the crack tip in the surface layers reaches a level of 480–500 K at some atoms, but an average temperature in the plastic zone is lower and depends on a chosen crack tip zone size. In the bulk crystal, where no dislocation emission (i.e. no plastic zone) has been realized, no significant heating is observed at the crack tip. MD results at the free sample surface comply with experimental data for ferritic steels with a pre-existing notch, loaded (quasi-statically) in mode I, as well as with some continuum predictions.