Regensburg 2019 – wissenschaftliches Programm
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MM: Fachverband Metall- und Materialphysik
MM 23: Methods in Computational Materials Modelling (methodological aspects, numerics)
MM 23.3: Vortrag
Mittwoch, 3. April 2019, 10:45–11:00, H44
Atomistic description of self-diffusion in molybdenum — Daria Smirnova1, Yanyan Liang1, Grisell Diaz Leines1, Sergei Starikov1, Ning Wang1, •Matous Mrovec1, Ralf Drautz1, Davide Sangiovanni2, Igor Abrikosov2, and Maxim Popov3 — 1The 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.