Regensburg 2022 – wissenschaftliches Programm

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MM: Fachverband Metall- und Materialphysik

MM 33: Computational Materials Modelling: Process Schemes / Oxides

MM 33.7: Vortrag

Donnerstag, 8. September 2022, 17:30–17:45, H44

A comparative study of the bulk properties of iron oxides calculated using empirical potentials and ab-initio calculations — •Ahmed Abdelkawy, Mira Todorova, and Jörg Neugebauer — Max-Planck-Institut für Eisenforschung, Max-Planck-Str.1, 40470 Düsseldorf

Striving toward a green economy requires re-evaluating industrial processes and looking for new routes to, e.g., obtaining iron from iron ore. This necessitates understanding the steps involved in the reduction of iron oxides and leading to several phase transitions the final product of which is iron. The optimization of the involved processes will hugely benefit from an atomistic level understanding. Atomistic simulation techniques are versatile but are dependent on the quality of the used underlying empirical potentials. We therefore first evaluate the applicability of interatomic potentials for this study by comparing them to ab initio calculations. Specifically, we focus on a reactive forcefield (ReaxFF) parametrized for these materials, which accounts for the different oxidation states of each species (Fe and O) and enables their variation depending on the local environment and coordination, bond breaking, and making. We assess the reliability of the force field by assessing various bulk properties of the relevant iron as compared to density functional theory calculations. We find that a universal forcefield that is able to accurately describe the three main iron oxides (Magnetite, Hematite, and Wüstite) is difficult to obtain.