SKM 2023 – wissenschaftliches Programm
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MM: Fachverband Metall- und Materialphysik
MM 9: Topical Session: Fundamentals of Fracture – Interface Fracture
MM 9.1: Topical Talk
Montag, 27. März 2023, 15:45–16:15, SCH A 216
Modeling of grain boundary embrittlement phenomena in metallic materials — •Lorenz Romaner1, Alexander Reichmann1, Christoph Dösinger1, Tobias Spitaler1, Daniel Scheiber2, Oleg Peil2, Markus Alfreider1, Michael Wurmshuber1, and Daniel Kiener1 — 1Department of Materials Science, Montanuniversität Leoben, 8700 Leoben, Austria. — 2Materials Center Leoben Forschung GmbH, 8700 Leoben Austria.
Intergranular embrittlement phenomena are of strong relevance for many technological materials including steels, nickel-based alloys, coinage metals or refractory metals. The decisive process is grain boundary segregation where solutes diffuse and enrich at grain boundaries thereby modifying their cohesive properties which can favor or impede crack propagation. We present a multi-scale simulation framework for grain boundary segregation employing atomistic, thermokinetic and data-driven computational methods and show how chemistry and propensity against crack propagation can be modeled from basic knowledge of composition and processing parameters. Validation examples with several experimental methods including atom probe tomography, high resolution transmission electron microscopy and micromechanical testing are presented. Furthermore, we discuss the potential of statistical learning methods to replace density functional theory simulations in future, in particular to address advanced phenomena such as concentration dependence and co-segregation.