A general-purpose atomic cluster expansion interatomic potential for niobium

Abstract

Niobium, a body-centered cubic transition metal, poses a challenge for interatomic potentials, which struggle to capture its properties, such as phonons, high-pressure behavior, energy barriers to dislocation glide, and others. To tackle this challenge, we constructed a general-purpose atomic cluster expansion (ACE) potential for niobium. We trained our ACE on thousands of density functional theory (DFT) structures spanning a diversity of local environments. We validated it across a range of properties and compared it with existing empirical and machine learning (ML) potentials, including a novel universal ML potential. The resulting ACE balances accuracy, efficiency, and robustness, enabling large-scale exploration of niobium with near-DFT precision. Finally, our ACE held its own in a stringent test: a near-million-atom molecular dynamics simulation of fracture