3D atomistic simulation of the interaction between a ductile crack and a Cu nanoprecipitate

摘要

We present the results of molecular dynamic simulations of ductile-brittle behavior at an edge (1 1 0)[1 1 0] crack neighboring with a Cu nanoprecipitate in bcc iron. This crack in pure bcc iron emits dislocations in the < 1 1 1 > {1 1 2} slip systems and it is stable up to very high loads, in qualitative agreement with experiments and continuum predictions. Our question is how a copper precipitate influences the dislocation emission from the crack front and how the dislocations interact with the precipitate.