Regensburg 2022 – wissenschaftliches Programm
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MM: Fachverband Metall- und Materialphysik
MM 10: Poster Session 1
MM 10.24: Poster
Montag, 5. September 2022, 18:00–20:00, P2
Simulation of long-term diffusion-based processes in Al and Ni — •Daria Smirnova1 and Erik Bitzek1,2 — 1Max-Planck-Institut für Eisenforschung GmbH, Düsseldorf, Germany — 2Friedrich-Alexander-Universität Erlangen-Nürnberg, Erlangen, Germany
The study of coupled diffusive-displacive processes like dislocation climb at the atomic scale is inherently challenging due to the vastly different time scales involved in the individual processes. One way to address this challenge is to extend the possible simulation timescales while keeping proper atomistic description of a system by using diffusive molecular dynamics (DMD). The method combines classical atomistic interaction potentials in the variational Gaussian method with a numerical solver for the diffusion equation on a variable grid given by the atom positions. Recently, various computational implementations of DMD were presented. Here we describe in detail the different implementations of DMD and provide benchmarks for their efficiency using vacancy diffusion at defects in Al and Ni as model systems.