Real-time experiment-theory closed-loop interaction for autonomous materials science

TL;DR

This paper introduces AMASE, an autonomous system that performs real-time, closed-loop interactions between experiments and theory to efficiently map phase diagrams, significantly reducing experimental effort in materials science.

Contribution

The study presents the first demonstration of fully autonomous, real-time experiment-theory closed-loop interactions for materials exploration, enabling rapid phase diagram mapping without human intervention.

Findings

Successfully mapped the Sn-Bi phase diagram with 6-fold fewer experiments

Demonstrated real-time autonomous interaction between experiments and predictions

Reduced experimental workload significantly in phase diagram determination

Abstract

Iterative cycles of theoretical prediction and experimental validation are the cornerstone of the modern scientific method. However, the proverbial "closing of the loop" in experiment-theory cycles in practice are usually ad hoc, often inherently difficult, or impractical to repeat on a systematic basis, beset by the scale or the time constraint of computation or the phenomena under study. Here, we demonstrate Autonomous MAterials Search Engine (AMASE), where we enlist robot science to perform self-driving continuous cyclical interaction of experiments and computational predictions for materials exploration. In particular, we have applied the AMASE formalism to the rapid mapping of a temperature-composition phase diagram, a fundamental task for the search and discovery of new materials. Thermal processing and experimental determination of compositional phase boundaries in thin films are autonomously interspersed with real-time updating of the phase diagram prediction through the minimization of Gibbs free energies. AMASE was able to accurately determine the eutectic phase diagram of the Sn-Bi binary thin-film system on the fly from a self-guided campaign covering just a small fraction of the entire composition - temperature phase space, translating to a 6-fold reduction in the number of necessary experiments. This study demonstrates for the first time the possibility of real-time, autonomous, and iterative interactions of experiments and theory carried out without any human intervention.