Accelerating Amorphous Alloy Discovery: Data-Driven Property Prediction via General-Purpose Machine Learning Interatomic Potential

TL;DR

This paper introduces a general-purpose machine learning interatomic potential trained on extensive data, enabling efficient and accurate prediction of properties and atomic structures of amorphous alloys, thus accelerating materials discovery.

Contribution

The work presents the first comprehensive ML interatomic potential for amorphous alloys, bridging the gap between composition data and atomic-level property prediction.

Findings

Achieved a mean absolute error of 5.06 meV/atom for energy predictions.

Successfully predicted macroscopic properties like density and Young's modulus.

Enabled atomic structure analysis of amorphous alloys for experimental interpretation.

Abstract

While traditional trial-and-error methods for designing amorphous alloys are costly and inefficient, machine learning approaches based solely on composition lack critical atomic structural information. Machine learning interatomic potentials, trained on data from first-principles calculations, offer a powerful alternative by efficiently approximating the complex three-dimensional potential energy surface with near-DFT accuracy. In this work, we develop a general-purpose machine learning interatomic potential for amorphous alloys by using a dataset comprising 20400 configurations across representative binary and ternary amorphous alloys systems. The model demonstrates excellent predictive performance on an independent test set, with a mean absolute error of 5.06 meV/atom for energy and 128.51 meV/\r{A} for forces. Through extensive validation, the model is shown to reliably capture the trends in macroscopic property variations such as density, Young's modulus and glass transition temperature across both the original training systems and the compositionally modified systems derived from them. It can be directly applied to composition-property mapping of amorphous alloys. Furthermore, the developed interatomic potential enables access to the atomic structures of amorphous alloys, allowing for microscopic analysis and interpretation of experimental results, particularly those deviating from empirical trends.This work breaks the long-standing computational bottleneck in amorphous alloys research by developing the first general-purpose machine learning interatomic potential for amorphous alloy systems. The resulting framework provides a robust foundation for data-driven design and high-throughput composition screening in a field previously constrained by traditional simulation limitations.