Infoscience

Journal article

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

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). 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. Both methods show comparable dislocation core structures for all studied angles. We provide also the Peierls stress for a wide range of character angles. The obtained displacement fields for the dislocation cores were fully validated. These can consequently be employed to construct the described CADD3D coupling scheme.

Fulltext

Related material