In this article we discussed issues of description of polycrystal defect structure evolution during plastic deformation. The mathematical model that allows to describe the interaction of dislocations and grain boundaries at the atomic level and enables to analyze this interaction for various misorientation of grains and the boundary type is proposed and numerically implemented. For this purpose, we applied the molecular dynamics method and the interatomic potential based on the embedded-atom method (EAM). The characteristic types of dislocation structures formed near the boundary and their role during plastic deformation are revealed. The mechanism of severe plastic deformation based on the emission of dislocation loops from the boundary is studied, which indicates the boundary as an active source of dislocations.

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