Atomistic simulation of grain boundaries diffusion for iron


Sergei Starikov, Interdisciplinary Centre for Advanced Materials Simulation, Ruhr-University, Bochum, Germany
Matous Mrovec, Interdisciplinary Centre for Advanced Materials Simulation, Ruhr-University, Bochum, Germany
Ralf Drautz, Interdisciplinary Centre for Advanced Materials Simulation, Ruhr-University, Bochum, Germany

In this work, we have studied the grain boundary (GB) diffusion of the point defect and self-diffusion in pure iron. We performed the simulations with three different interatomic potentials. As results we've obtained that GB self-diffusion is controlled by self-interstitial atoms, while the vacancies play major role at bulk diffusion. In addition, exchange mechanism of diffusion takes place for the GB with high energies. Such defectless mechanism of diffusion leads to large self-diffusion coefficient that is in 5-7 orders higher that the bulk one. The comparison with available experimental data was performed.

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