Applicability of universal machine learning interatomic potentials to the simulation of steels

Bearing steels are complex materials composed of an iron matrix and a well defined and precise amount of several alloying elements. In order to improve sustainability and circularity, there is a tendency to increase the utilisation of scrap material for their production. The variability of the composition of scrap material has a direct impact on the properties of the final steels: There is less control on their composition due to the possible presence of larger amounts of tramp and alloying elements. One way to study the effect of tramp elements is by using universal machine learning interatomic potentials. These types of potential render the investigation of multi-element systems possible. They permit the study of interactions between iron atoms in the matrix and multiple concurrent tramp and alloying elements, a feature that is currently not available in classical potentials. In this work, we present a benchmark of four state-of-the-art universal machine learning interatomic potentials (Crystal Hamiltonian Graph Neural Network (Deng et al 2023 Nat. Mach. Intell. 5 1031–41) (v0.2.0 and v0.3.0), Materials 3-body Graph Network (Chen and Ping Ong 2022 Nat. Comput. Sci. 2 718–28), Multiple Atomic Cluster Expansion (Batatia et al 2022 Advances in Neural Information Processing Systems vol 35 pp 11423–36)) and SevenNet (Park et al 2024 J. Chem. Theory Comput. 20 4857–68), and study their applicability to the simulation of systems relevant to steels. For pure Fe, all potentials accurately predict the equilibrium lattice parameter, but the accuracy varies for other properties. For most solute–solute and solute–vacancy interactions all interatomic potentials tend to capture the general trends though there is a disparity in the predicted magnitudes. While currently 'off-the-shelf' universal machine learning interatomic potentials fail to predict some key properties, some of them show significant potential to serve as starting point for further training and refinement.