Efficient training of machine learning potentials for metallic glasses: CuZrAl validation

Abstract: Interatomic potentials play a vital role in revealing microscopic details and structure-property relations, which are fundamental for multiscale simulations and to assist high-throughput experiments. For metallic glasses, developing these potentials is challenging due to the complexity of their unique disordered structure. As a result, chemistry-specific interaction potentials for this important class of materials are often missing. Here, we solve this gap by implementing an efficient methodology for designing machine learning interatomic potentials (MLIPs) for metallic glasses, and we benchmark it with the widely studied CuZrAl system. By combining a Lennard-Jones surrogate model with swap-Monte Carlo sampling and Density Functional Theory (DFT) corrections, we capture diverse amorphous structures from 14 decades of supercooling. These distinct structures provide robust and efficient training of the model and applicability to the wider spectrum of energies. This approach reduces the need for extensive DFT and ab initio optimization datasets, while maintaining high accuracy. Our MLIP shows results comparable to the classical Embedded Atom Method (EAM) available for CuZrAl, in predicting structural, energetic, and mechanical properties. This work paves the way for the development of new MLIPs for complex metallic glasses, including emerging multicomponent and high entropy metallic glasses.