arXiv:2410.17430cond-mat.mtrl-scics.LG2024-10被引 26

用机器人实现实验与理论实时闭环,加速材料发现。

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

  • 机器人自主循环执行实验与计算预测,无需人工干预。
  • 仅用1/6实验量就精准绘制锡铋薄膜的熔点相图。
  • 适合材料探索、自动化科研和高通量实验领域研究者。

迭代的理论预测与实验验证是现代科学方法的核心。然而,实际中实验-理论循环的闭合通常依赖临时手段,常因计算或研究现象的规模、时间限制而难以系统重复。本文展示自主材料搜寻引擎(AMASE),通过机器人科学实现实验与计算预测的自驱动连续循环,用于材料探索。特别地,将AMASE应用于快速绘制温度-成分相图这一基础任务。在薄膜中通过热处理和成分相界实验测定,结合实时最小化吉布斯自由能更新相图预测。AMASE仅通过覆盖极小部分成分-温度空间的自主实验,即准确确定锡铋二元薄膜系统的共晶相图,实验次数减少6倍。该研究首次实现了无需人工干预的实时、自主、迭代式实验与理论交互。

原文摘要 · Abstract (English)

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.

材料发现机器人科学闭环系统

Thank you to arXiv for use of its open access interoperability. PaperDance 不是 arXiv 官方产品;中文卡片由大模型生成,请以原文为准。