Molecular statics simulation of dislocation pileup using quasicontinuum method

Abstract eng:
In this contribution, accuracy of the QuasiContinuum (QC) methodology is studied for the case of dislocation pileup against an impenetrable obstacle in two-dimensional hexagonal lattices. To this end, a simplified shear test with a predetermined horizontal glide plane and next-to-nearest interactions described by the Lennard-Jones potential is adopted. The full molecular statics solution is computed, which is compared to two different QC simulations in terms of spatial positioning of individual dislocations along the glide plane, corresponding disregistry profiles, and dislocation core structures.

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