Toward a 3D coupled atomistic and discrete dislocation dynamics simulation: dislocation core structures and Peierls stresses with several character angles in FCC aluminum

Abstract

Background: We present a robust method to obtain the displacement field of a dislocation core, which is one of the building blocks for the development of a direct multiscale method coupling an atomistic domain to a discrete dislocation dynamics engine in 3D (e.g. CADD3D). Methods: The core structure is achieved by modeling of a straight dislocation with an arbitrary mixed angle using atomistic simulation. In order to validate the obtained atomistic core structures, a variational Peierls-Nabarro method is extended to include arbitrary characters. Results: Both methods show comparable dislocation core structures for all studied angles. We provide also the Peierls stress for a wide range of character angles. Conclusions: The obtained displacement fields for the dislocation cores were fully validated. These can consequently be employed to construct the described CADD3D coupling scheme.