SKM 2021 – scientific programme
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MM: Fachverband Metall- und Materialphysik
MM 3: Topical Session Interface-Dominated Phenomena - Defect Structures and Mechanical Properties
MM 3.3: Talk
Monday, September 27, 2021, 14:00–14:15, H2
Atomistic simulation study of grain boundary migration for different complexions in copper — •Swetha Pemma1, Rebecca Janisch2, Gerhard Dehm1, and Tobias Brink1 — 1Max-Planck-Institut für Eisenforschung GmbH, Düsseldorf, Germany — 2Interdisciplinary Centre of Advanced Materials Simulation (ICAMS), Ruhr-Universität Bochum, 44780 Bochum, Germany
Grain boundary (GB) migration is significant to study the microstructural evolution which determines the properties of polycrystalline materials. Previous studies showed that the coupling between applied shear and GB migration differed for different complexions on the same GB. In this work, shear coupled grain boundary migration (SCGBM) of two complexions (“pearl” and “domino”) observed experimentally in Σ19b ⟨111⟩ tilt GBs in copper was investigated by molecular dynamics simulations. Effects of these complexions on the shear-coupling factor, critical shear stress for GB motion, and elementary GB migration mechanism were analysed. The coupling factors of the complexions were observed to be of same magnitude and sign for several temperatures and shear velocities. However, the critical shear stress differs by 31 % between pearl and domino, indicating a difference in activation barriers. Additionally, the precise atomistic mechanisms of SCGBM were examined using nudged elastic band calculations.
Acknowledgment: This result is part of a project that has received funding from the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation programme (Grant agreement No. 787446; GB-CORRELATE).