A novel method was described for extracting dislocation lines from atomistic simulation data in a fully automated manner. The dislocation extraction algorithm generates a geometric description of dislocation lines contained in an arbitrary crystalline model structure. Burgers vectors were determined reliably, and the extracted dislocation network fulfils the Burgers vector conservation rule at each node. All remaining crystal defects (grain boundaries, surfaces, etc), which could not be represented by one-dimensional dislocation lines, were output as triangulated surfaces. This geometrical representation was ideal for the visualization of complex defect structures, even if they were not related to dislocation activity. In contrast to the recently proposed on-the-fly dislocation detection algorithm  Stukowski (2010) the new method was extremely robust. While the on-the-fly dislocation detection algorithm was designed for a computationally efficient on-the-fly analysis, the dislocation extraction algorithm method enables a detailed analysis of dislocation lines even in highly distorted crystal regions, as they occur, for instance, close to grain boundaries or in dense dislocation networks.

Extracting Dislocations and Non-Dislocation Crystal Defects From Atomistic Simulation Data. A.Stukowski, K.Albe: Modelling and Simulation in Materials Science and Engineering, 2010, 18[8], 085001