We discuss issues of description of polycrystalline defect structure evolution during plastic deformation using molecular dynamics approach. The mathematical model that allows to describe the interaction of dislocations at the atomic level and to consider the processes of formation and destruction of various dislocation barriers in FCC single crystal is proposed and numerically implemented. For this purpose, we applied molecular dynamics method together with the interatomic potential based on the embedded atom model (EAM) and the conjugate gradient method for determining the stable configuration of atoms. A couple of numerical experiments were carried out using the proposed model, aimed at testing the model’s ability to reproduce dislocation barriers formation as a result of dislocations interaction. The energy of the formed dislocation barriers was evaluated, and the fracture stresses of the resulting dislocation barriers were calculated.

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