Large-scale molecular dynamics simulations were widely used to investigate the mechanical behaviour of materials. But complex datasets, involving the positions of millions of atoms, generated during the simulations make quantitative data analysis quite a challenge. This paper presents a novel method to determine not only dislocations in the crystal, but also to quantify their Burgers vectors. This was achieved by combining geometrical methods to determine the atoms lying in the dislocations cores, like for example the common neighbour analysis or the bond angle analysis, with the slip vector analysis. The first methods were used to filter out the atoms lying in undisturbed regions of the crystal; the latter method yields the relative slip of the remaining atoms and thus indicates the Burgers vector of those atoms lying in the dislocation cores. The validity of the method was demonstrated here on a single edge dislocation in a relatively small sample. Furthermore a way will be sketched how this analysis could be used to determine densities of statistically stored and geometrically necessary dislocations, respectively. Hence, this method could be expected to provide valuable input for strain gradient plasticity models.

Development of a Method to Determine Burgers Vectors from Atomistic Data. H.Jun, A.Hartmaier: Journal of Physics - Conference Series, 2010, 240[1], 012010