A triangulation-based method to identify dislocations in atomistic models

A simple, efficient, and fully automated computer algorithm is described that identifies dislocations in atomistic crystal models and determines their Burgers vectors. To achieve this, the algorithm maps the edges of a Delaunay tessellation to corresponding vectors in an ideal crystal. Dislocations are identified by detecting incompatibilities in this discrete elastic mapping using triangular Burgers circuits. While the presented method is limited to single crystals, it stands out due to its simplicity, straightforward implementation, and computational efficiency. It can provide a bridge from atomistic descriptions of crystals to mesoscale models based on discrete dislocation lines.