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MM: Fachverband Metall- und Materialphysik
MM 9: Topical Session: Fundamentals of Fracture – Interface Fracture
MM 9.5: Vortrag
Montag, 27. März 2023, 17:15–17:30, SCH A 216
Modelling the grain boundary segregation of phosphorus in iron using thermodynamical approaches and Bayesian inference — •Alexander Reichmann1, Christoph Dösinger1, Daniel Scheiber2, Oleg Peil2, Vsevolod Razumovskiy2, and Lorenz Romaner1 — 1Department of Materials Science, Montanuniversität Leoben, Austria — 2Materials Center Leoben Forschung GmbH, Leoben, Austria
The chemistry and structure of grain boundaries (GBs) play a key role for understanding fracture in metallic alloys. Atomistic simulations provide a direct access to one of the key fundamental GB characteristics, the GB solute segregation energy. Experimentally, the solute segregation can be evaluated by measuring the GB solute concentration using a variety of techniques, one of which is the Auger electron spectroscopy. However, a direct comparison of experimentally measured GB solute excess and calculated GB segregation energy requires an additional step of conversion, which is a non-trivial task in many cases. As a result, calculated and measured data are not always found in good agreement with each other and often require an in-depth investigation. In this talk, we will present an approach for getting a consistent comparison between the calculated and experimentally measured data based on the Bayesian inference framework, which we use in combination with Markov chain Monte Carlo simulations for uncertainty quantification and model evaluation. We apply this framework to analyze phosphorus segregation in iron and evaluate theoretical and experimental data on GB excess.