Development of an atomic cluster expansion potential for iron and its oxides
Baptiste Bienvenu, Mira Todorova, Jörg Neugebauer, Dierk Raabe, Matous Mrovec, Yury Lysogorskiy, Ralf Drautz
Abstract
The combined structural and electronic complexity of iron oxides poses many challenges to atomistic modeling. To leverage limitations in terms of the accessible length and time scales, one requires a physically justified interatomic potential which is accurate to correctly account for the complexity of iron-oxygen systems. Such a potential is not yet available in the literature. In this work, we propose a machine-learning potential based on the Atomic Cluster Expansion for modeling the iron-oxygen system, which explicitly accounts for magnetism. We test the potential on a wide range of properties of iron and its oxides, and demonstrate its ability to describe the thermodynamics of systems spanning the whole range of oxygen content and including magnetic degrees of freedom.