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MM: Fachverband Metall- und Materialphysik
MM 25: Interface Controlled Properties, Nanomaterials, and Microstructure Design I
MM 25.1: Vortrag
Mittwoch, 11. März 2026, 15:45–16:00, SCH/A215
Confined but Active: Atomic-Scale Dynamics of Gallium and Silver Intercalation in Graphene/SiC — •Nadire Nayir1, Qian Mao2, Malgorzota Kowalik2, and Adri van Duin2 — 1Paul-Drude-Institut für Festkörperelektronik, Leibniz Institut im Forschungsverbund Berlin e.V., Hausvogteiplatz 5-7, 10117 Berlin, Germany — 2The Department of Mechanical Engineering, The Pennsylvania State University, PA, US
Metal intercalation at the interface of epitaxial graphene and SiC offers a powerful approach for stabilizing covalently bonded materials in two dimensional form [1-2]. This talk focuses on the atomic-level modeling of 2D metals (i.e. Ga and Ag) grown via confinement heteroepitaxy [2]. The intercalation mechanisms differ notably between metals. Combined photoemission electron microscopy and multiphysics simulatiosn reveal that while metal de-intercalation emerge in all cases, their re-intercalation dynamics vary markedly. For Ag, reversible de- and re-intercalation occurs through defects. In contrast, Ga exhibits irreversible de-intercalation characterized by faster kinetics. Multiphysics simulations integrating ReaxFF and Density functional theory simulations uncover the origin of these distinct behaviors, showing that Ga atoms bind more strongly to graphene than Ag atoms consistent with the faster, irreversible diffusion kinetics observed experimentally. Overall, the findings highlight that both the thermophysical properties of the intercalated metal and its interactions with defective graphene critically determine the intercalation behavior. [1] Nature materials 19 (6), 637-643(2020) [2] Small 20 (11), 2306554(2024)
Keywords: Confinement heteroepitaxy; Density Functional Theory; ReaxFF; Molecular Dynamics Simulations; Intercalation