Bereiche | Tage | Auswahl | Suche | Aktualisierungen | Downloads | Hilfe

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.