Regensburg 2019 – scientific programme

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MM: Fachverband Metall- und Materialphysik

MM 16: Methods in Computational Materials Modelling (methodological aspects, numerics)

MM 16.8: Talk

Tuesday, April 2, 2019, 12:15–12:30, H45

Atomistic simulation of bulk and grain boundaries diffusion in iron — •Sergei Starikov, Matous Mrovec, and 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 different interatomic potentials. The results of classical molecular dynamics were compared with the data calculated with DFT and BOP models. As results we have 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 atomic 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.