Development of an atomic cluster expansion potential for iron and its oxides
Year: 2025
Type: article
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.
Source: npj Computational Materials
Language: English
Subfield: Materials Chemistry
Field: Materials Science
Domain: Physical Sciences
Open Access status: gold
Estimated APC paid: $3,490
Awards: G1139472151, Einfluss des Wasserstoffs auf die verformungsinduzierte Martensitumwandlung und die Rissinitiierung in metastabilen austenitischen Stählen. Ein kombinierter Untersuchungsansatz von Experiment und atomistische Simulationen, SFB 1394: Strukturelle und chemische atomare Komplexität – Von DefektPhasendiagrammen zu Materialeigenschaften, G40501573
OpenAlex ID: W4408854594