Regensburg 2025 – scientific programme
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MM: Fachverband Metall- und Materialphysik
MM 29: Liquid and Amorphous Materials
MM 29.3: Talk
Thursday, March 20, 2025, 12:30–12:45, H10
Fe self-diffusion in Fe-Al-Si melts - A combined ab initio molecular dynamics and experimental study — •Katharina Dammer1, Fan Yang1, Elke Sondermann1, Florian Kargl1, Andreas Meyer1,2, and Noel Jakse3 — 1Institut für Materialphysik im Weltraum, Deutsches Zentrum für Luft- und Raumfahrt (DLR), 51170 Köln, Germany — 2Institut Laue-Langevin (ILL), 38042 Grenoble, France — 3Université Grenoble Alpes, CNRS, Grenoble INP, SIMaP, 38000 Grenoble, France
Understanding the structural, dynamic and thermophysical properties of binary and ternary Al-Fe-Si alloys in the liquid and supercooled state before solidification is crucial to ensure the desired microstructure and therefore ideal product properties. With an increasing iron content in the alloy, the liquidus temperature increases and exceeds 1000°C for most ternary Al-Si-Fe alloys. At these high temperatures, experiments are more delicate to perform, making it challenging to obtain information on transport coefficients and (partial) structure factors.
We present a combined first principle-based molecular dynamics (AIMD) simulations and experimental study of Al-Fe melts. Measurements were performed using quasi elastic neutron scatting (QENS) to obtain the self-diffusion coefficients of Fe at different Al-Fe compositions as a function of temperature. We intend to achieve in the future an improved simulation scheme using machine learning that realistically covers a larger range of the phase diagram, which cannot be easily assessed with experiments.
Keywords: liquid alloys; quasi elastic neutron scatting; self-diffusion; molecular dynamics