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MM: Fachverband Metall- und Materialphysik

MM 26: Computational Materials Modelling V - Fracture and Other Failure Mechanisms

MM 26.4: Talk

Tuesday, March 27, 2012, 12:45–13:00, TC 006

Ab-initio Study on Liquid Metal Embrittlement in the Fe/Zn System — •Klaus-Dieter Bauer¹, Mira Todorova², Kurt Hingerl¹, and Jörg Neugebauer² — ¹Center for Surface and Nanoanalytics, Johannes Kepler University Linz, Austria — ²Department for Computational Materials Design, Max-Planck-Institut für Eisenforschung, Düsseldorf, Germany

In the manufacturing of high quality steels products, processing steps and costs can be saved by hot-forming (already) coated steel plates. For galvanized sheets however, a degradation of workpieces’ quality is observed, caused by Liquid Metal Embrittlement (LME) of the steel bulk coming in contact with the liquid zinc phase. To get insight into the mechanism of LME in the Fe/Zn system we perform density-functional-theory calculations, considering the [111]Σ 3 and [110]Σ 5 tilt grain boundaries in bcc iron (ferrite). Investigating the applicability of the Griffith model, we compare the interface energies of the grain boundaries and associated surfaces for different Zn coverages. Our results show Zn wetting to stabilize the grain boundaries, and even stronger the associated surfaces, yet not sufficiently to cause spontaneous surface formation. This is compatible with the outcome of experiments performed at Voestalpine AG.