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Regensburg 2019 – scientific programme

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MM: Fachverband Metall- und Materialphysik

MM 23: Methods in Computational Materials Modelling (methodological aspects, numerics)

MM 23.3: Talk

Wednesday, April 3, 2019, 10:45–11:00, H44

Atomistic description of self-diffusion in molybdenumDaria Smirnova1, Yanyan Liang1, Grisell Diaz Leines1, Sergei Starikov1, Ning Wang1, •Matous Mrovec1, Ralf Drautz1, Davide Sangiovanni2, Igor Abrikosov2, and Maxim Popov31The Interdisciplinary Centre for Advanced Materials Simulation (ICAMS), Ruhr-Universität Bochum, Germany — 2Linköping University, Linköping, Sweden — 3Materials Center Leoben Forschung GmbH, Leoben, Austria

According to the experimental data, self-diffusion coefficient in molybdenum shows non-Arrhenius behavior, however, its origin is controversial. In this work, we apply first-principle calculations and classical molecular dynamics to study the nature of self-diffusion in bcc molybdenum. We consider vacancy diffusivities, formation and migration energies depending on temperature in a wide temperature range: from zero temperature up to the melting point. We also carried out molecular dynamics simulations that allow to observe directly the process of self-diffusion at the atomic scale. Summarizing the results obtained by different calculation methods, we can conclude that the peculiarity observed for self-diffusion can be caused by strong temperature dependence of the vacancy formation energy. The methodology reported here is universal and can be applied to analyze self-diffusion in another metals.

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