Extracting dislocations and non-dislocation crystal defects from atomistic simulation data

We describe a novel method for extracting dislocation lines from atomistic simulation data in a fully automated way. The dislocation extraction algorithm (DXA) generates a geometric description of dislocation lines contained in an arbitrary crystalline model structure. Burgers vectors are determined reliably, and the extracted dislocation network fulfills the Burgers vector conservation rule at each node. All remaining crystal defects (grain boundaries, surfaces, etc), which cannot be represented by one-dimensional dislocation lines, are output as triangulated surfaces. This geometric representation is ideal for visualization of complex defect structures, even if they are not related to dislocation activity.…

• DF
  Deutsche Forschungsgemeinschaft