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KFM: Fachverband Kristalline Festkörper und deren Mikrostruktur

KFM 15: Crystal Structure Defects / Real Structure / Microstructure

KFM 15.9: Vortrag

Donnerstag, 20. März 2025, 12:00–12:15, H9

Multiscale modeling of intergranular corrosion in iron — •Vahid Jamebozorgi¹, Karsten Rasim², and Christian Schröder³ — ¹Bielefeld Institute for Applied Materials Research, Bielefeld University of Applied Sciences and Arts, Interaktion 1, 33619 Bielefeld, Germany — ²Faculty of Physics, Bielefeld University, Universitätsstraße 4, 33615 Bielefeld, Germany — ³Bielefeld Institute for Applied Materials Research, Bielefeld University of Applied Sciences and Arts, Interaktion 1, 33619 Bielefeld, Germany

Localized corrosion, particularly intergranular corrosion, causes a significant economical and structural challenge across various industries. An accurate predictive intergranular corrosion modeling should incorporate atomic scale details, including crystallographic aspects of grain boundaries, and their evolution by time increment. However, the size and scale limitations imposed by atomistic methods hinder the development of realistic models. To overcome these limitations, we propose a novel multiscale modeling approach that combines the detailed atomistic insights provided by reactive molecular dynamics with the computationally tractable finite element method. This multiscale strategy not only ensures the preservation of crucial atomistic details but also enables the simulation of larger spatial and temporal scales, thereby offering a comprehensive view on the microstructure*s evolution during the intergranular corrosion process.

Keywords: Multiscale modeling; intergranular corrosion; Iron; Microstructure; Reactive MD