Regensburg 2025 – scientific programme
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MM: Fachverband Metall- und Materialphysik
MM 7: Materials for the Storage and Conversion of Energy
MM 7.4: Talk
Monday, March 17, 2025, 16:30–16:45, H22
Atomic Cluster Expansion potential for hydrogen-based direct reduction of iron oxides — •Baptiste Bienvenu1, Mira Todorova1, Jörg Neugebauer1, Matous Mrovec2, Yury Lysogorskiy2, Ralf Drautz2, and Dierk Raabe1 — 1Max Planck Insitute for Sustainable Materials, Max-Planck-Straße 1, 40237 Düsseldorf, Germany — 2Interdisciplinary Centre for Advanced Materials Simulation, Ruhr Universität Bochum, 44780 Bochum, Germany
Modeling atomistic mechanisms underlying hydrogen-based direct reduction of iron oxides poses many great challenges, due to the combined structural and electronic complexities of the bulk materials, but also due to the involved chemical reactions. To allow for atomic scale modeling of such processes over the relevant length and time scales, an accurate yet affordable interatomic potential is needed.
Following our previous work, which focused on the development of an Atomic Cluster Expansion (ACE) potential for iron and its oxides, we present in this work the extension of the model to include hydrogen. Based on an extensive DFT-computed database encompassing both iron and its oxides in a wide range of atomic environments involving hydrogen, we fit the extended ACE potential, also including magnetic degrees of freedom. To demonstrate the capabilities of the ACE potential, we focus on its ability to capture some basic mechanisms involved in the hydrogen-based reduction of iron oxides in various environments, including iron oxides-hydrogen (reactions at surfaces, bulk defects), iron oxides-water (surface oxidation), iron-water (surface reactions) and iron-hydrogen (trapping, interactions with defects).
Keywords: Simulation; Interatomic potential; Iron oxides; Machine-learning; Green steel