A novel analysis method was described for quantifying the Burgers vectors of dislocations in atomistic ensembles and for calculating the densities of geometrically necessary and statistically stored dislocations. This was accomplished by combining geometrical methods for determining dislocation cores with slip-vector analysis, which yielded the relative slip of the atoms in dislocation cores and indicated the Burgers vectors of the dislocations. To demonstrate its prospects, the method was applied to investigate the density of geometrically necessary dislocations under a spherical nano-indentation. It was seen that this local information about dislocation densities provides useful information to bridge the gap between atomistic methods and continuum descriptions of plasticity, in particular for non-local plasticity.

Determining Burgers Vectors and Geometrically Necessary Dislocation Densities from Atomistic Data. H.Jun, A.Hartmaier: Modelling and Simulation in Materials Science and Engineering, 2010, 18[4], 045007