SKM 2023 – scientific programme
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O: Fachverband Oberflächenphysik
O 11: Surface Reactions
O 11.8: Talk
Monday, March 27, 2023, 16:45–17:00, CHE 91
Multiscale modeling and simulation of texture effects on the corrosion of stainless steel in aqueous media — •Vahid Jamebozorgi1,2, Karsten Rasim3, and Christian Schröder1,2 — 1Bielefeld Institute for Applied Materials Research, Bielefeld University of Applied Sciences, 33619 Bielefeld, Germany — 2Faculty of Physics, Bielefeld University, 33615 Bielefeld, Germany — 3Miele & Cie. KG, Center for Materials (CFM), Carl-Miele-Straße 29, 33332 Gütersloh
Texture plays a crucial role in physical processes and properties of condensed matter as it is broadly highlighted in the literature. In this work we describe a robust methodology to investigate texture effects which does not suffer from common limitations of quantum based computational approaches in time and space but also can provide the same accuracy as atomistic calculations with orders of magnitude less computational costs. Our methodology is based on the finite element method (FEM) and utilizes 3D digital representations of multi grain microstructures. We demonstrate the efficiency of our approach by studying pitting corrosion in stainless steel. As reflected in literature the irregular geometry of pit expansion through pitting corrosion is mostly caused by texture. We found that the texture significantly affects the pitting corrosion rate and consequently causes various irregular pit growth patterns in granular microstructures. These results are consistent with our DFT and reactive force field molecular dynamics simulations which validates our suggested approach.