Transition pathways in the unfaulting of dislocation loops

Abstract

In order to study the dynamic mechanism of loop unfaulting, we performed large-scale classical molecular dynamics simulations involving computational cells with several millions of atoms. To induce dislocation loop unfaulting, we launched 1 ps duration traction stress pulses at a free surface of the computational box. In many cases, we observe unfaulting to involve both intuitive and complex dislocation processes with multiple Shockley partial dislocations. However, in some instances, we observe unfaulting to occur by a sudden instability of the stacking fault without clear traces of dislocation reactions.