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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Automated Experiments of Local Non–Linear Behavior in Ferroelectric Materials

An automated experiment in multimodal imaging to probe structural, chemical, and functional behaviors in complex materials and elucidate the dominant physical mechanisms that control device function is developed and implemented. Here, the emergence of non-linear electromechanical responses in piezoresponse force microscopy (PFM) is explored. Non-linear responses in PFM can originate from multiple mechanisms, including intrinsic material responses often controlled by domain structure, surface topography that affects the mechanical phenomena at the tip-surface junction, and the presence of surface contaminants. Using an automated experiment to probe the origins of non-linear behavior in ferroelectric lead titanate (PTO) and ferroelectric Al 0.93 B 0.07 N films, it is found that PTO shows asymmetric nonlinear behavior across a/c domain walls and a broadened high nonlinear response region around c/c domain walls. In contrast, for Al 0.93 B 0.07 N, well-poled regions show high linear piezoelectric responses, when paired with low non-linear responses regions that are multidomain show low linear responses and high nonlinear responses. It is shown that formulating dissimilar exploration strategies in deep kernel learning as alternative hypotheses allows for establishing the preponderant physical mechanisms behind the non-linear behaviors, suggesting that automated experiments can potentially discern between competing physical mechanisms. Furthermore, this technique can also be extended to electron, probe, and chemical imaging.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Automated Experiment in 4D-STEM: Exploring Emergent Physics and Structural Behaviors

Automated experiments in 4D scanning transmission electron microscopy (STEM) are implemented for rapid discovery of local structures, symmetry-breaking distortions, and internal electric and magnetic fields in complex materials. Deep kernel learning enables active learning of the relationship between local structure and 4D-STEM-based descriptors. With this, efficient and “intelligent” probing of dissimilar structural elements to discover desired physical functionality is made possible. This approach allows effective navigation of the sample in an automated fashion guided by either a predetermined physical phenomenon, such as strongest electric field magnitude, or in an exploratory fashion. Therefore, we verify the approach first on preacquired 4D-STEM data and further implement it experimentally on an operational STEM. The experimental discovery workflow is demonstrated using graphene and subsequently extended toward a lesser-known layered 2D van der Waals material, MnPS 3 . This approach establishes a pathway for physics-driven automated 4D-STEM experiments that enable probing the physics of strongly correlated systems and quantum materials and devices, as well as exploration of beam-sensitive materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Building workflows for an interactive human-in-the-loop automated experiment (hAE) in STEM-EELS

Exploring the structural, chemical, and physical properties of matter on the nano- and atomic scales has become possible with the recent advances in aberration-corrected electron energy-loss spectroscopy (EELS) in scanning transmission electron microscopy (STEM). However, the current paradigm of STEM-EELS relies on the classical rectangular grid sampling, in which all surface regions are assumed to be of equal a priori interest. However, this is typically not the case for real-world scenarios, where phenomena of interest are concentrated in a small number of spatial locations, such as interfaces, structural and topological defects, and multi-phase inclusions. One of the foundational problems is the discovery of nanometer- or atomic-scale structures having specific signatures in EELS spectra. Herein, we systematically explore the hyperparameters controlling deep kernel learning (DKL) discovery workflows for STEM-EELS and identify the role of the local structural descriptors and acquisition functions in experiment progression. In agreement with the actual experiment, we observe that for certain parameter combinations the experiment path can be trapped in the local minima. We demonstrate the approaches for monitoring the automated experiment in the real and feature space of the system and knowledge acquisition of the DKL model. Based on these, we construct intervention strategies defining the human-in-the-loop automated experiment (hAE). This approach can be further extended to other techniques including 4D STEM and other forms of spectroscopic imaging. The hAE library is available on Github at https://github.com/utkarshp1161/hAE/tree/main/hAE.

Pratiush, Utkarsh [Univ. of Tennessee, Knoxville, ↗
DOE OSTI2023

Learning the right channel in multimodal imaging: automated experiment in piezoresponse force microscopy

We report the development and experimental implementation of the automated experiment workflows for the identification of the best predictive channel for a phenomenon of interest in spectroscopic measurements. The approach is based on the combination of ensembled deep kernel learning for probabilistic predictions and a basic reinforcement learning policy for channel selection. It allows the identification of which of the available observational channels, sampled sequentially, are most predictive of selected behaviors, and hence have the strongest correlations. We implement this approach for multimodal imaging in piezoresponse force microscopy (PFM), with the behaviors of interest manifesting in piezoresponse spectroscopy. We illustrate the best predictive channel for polarization-voltage hysteresis loop and frequency-voltage hysteresis loop areas is amplitude in the model samples. The same workflow and code are applicable for any multimodal imaging and local characterization methods.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Exploring leakage in dielectric films via automated experiments in scanning probe microscopy

Here electronic conduction pathways in dielectric thin films are explored using automated experiments in scanning probe microscopy (SPM). In this study, we use large field of view scanning to identify the position of localized conductive spots and develop an SPM workflow to probe their dynamic behavior at higher spatial resolution as a function of time, voltage, and scanning process in an automated fashion. Using this approach, we observe the variable behaviors of the conductive spots in a 20-nm-thick ferroelectric Hf 0.54 Zr 0.48 O 2 film, where conductive spots disappear and reappear during continuous scanning. There are also fresh conductive spots that develop during scanning. The automated workflow is universal and can be integrated into a wide range of microscopy techniques, including SPM, electron microscopy, optical microscopy, and chemical imaging.

36 MATERIALS SCIENCE↗
NASA NTRS1995

Advanced flight experiment automation development

NASA's space science program suffers under operational constraints that severely limit scientific reactivity. We describe a possible extension to an existing system that enables space science to be conducted in a more reactive manner through advanced automation techniques that have recently been used in the Space Transportation System (STS)-based Spacelab. This automation allows sophisticated autonomous control of the experiment by monitoring and dynamically controlling the progress of the experiment protocol. This new approach permits intelligent conduct of experimental research investigations whether or not the crew is available or contact with the ground is possible. We describe an intelligent software assistant that can manage the conduct of the experiment autonomously, by providing responsive telepresence science, or by assisting the astronaut operator with scientific advice. The crew could be unavailable for short periods when the experiment has low priority, or for longer periods on partially tended Space Station. We suggest this system could be developed as a ground prototype using commercial hardware, versions of which have been flight qualified, in order to provide a natural transition path towards flight use. In order to make this demonstration most valuable, we propose not to select a particular Life Sciences experiment, but to include an experiment simulator representative of major scientific domains.

Groleau, Nicolas↗
DOE OSTI2024

Synergizing human expertise and AI efficiency with language model for microscopy operation and automated experiment design

With the advent of large language models (LLMs), in both the open source and proprietary domains, attention is turning to how to exploit such artificial intelligence (AI) systems in assisting complex scientific tasks, such as material synthesis, characterization, analysis and discovery. Here, we explore the utility of LLMs, particularly ChatGPT4, in combination with application program interfaces (APIs) in tasks of experimental design, programming workflows, and data analysis in scanning probe microscopy, using both in-house developed APIs and APIs given by a commercial vendor for instrument control. We find that the LLM can be especially useful in converting ideations of experimental workflows to executable code on microscope APIs. Beyond code generation, we find that the GPT4 is capable of analyzing microscopy images in a generic sense. At the same time, we find that GPT4 suffers from an inability to extend beyond basic analyses for more in-depth technical experimental design. We argue that an LLM specifically fine-tuned for individual scientific domains can potentially be a better language interface for converting scientific ideations from human experts to executable workflows. Such a synergy between human expertise and LLM efficiency in experimentation can open new doors for accelerating scientific research, enabling effective experimental protocols sharing in the scientific community.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Hypothesis Learning in Automated Experiment: Application to Combinatorial Materials Libraries

Machine learning is rapidly becoming an integral part of experimental physical discovery via automated and high-throughput synthesis, and active experiments in scattering and electron/probe microscopy. This, in turn, necessitates the development of active learning methods capable of exploring relevant parameter spaces with the smallest number of steps. In this work, an active learning approach based on conavigation of the hypothesis and experimental spaces is introduced. This is realized by combining the structured Gaussian processes containing probabilistic models of the possible system's behaviors (hypotheses) with reinforcement learning policy refinement (discovery). This approach closely resembles classical human-driven physical discovery, when several alternative hypotheses realized via models with adjustable parameters are tested during an experiment. This approach is demonstrated for exploring concentration-induced phase transitions in combinatorial libraries of Sm-doped BiFeO 3 using piezoresponse force microscopy, but it is straightforward to extend it to higher-dimensional parameter spaces and more complex physical problems once the experimental workflow and hypothesis generation are available.

36 MATERIALS SCIENCE↗
DOE OSTI2025

ESAC v1: Enhanced AI-Powered Chatbot for EQ-SANS Experiment Automation Improvements and Updates

ESAC (EQ-SANS Assisting Chatbot) is an advanced AI-powered application designed to streamline the workflow of neutron scattering experiments at the Spallation Neutron Source (SNS). This report documents the significant advancements in ESAC v1, which include the integration of a combined In-Context Learning (ICL) + Retrieval-Augmented Generation (RAG) capability, a robust integrated development environment, and standalone executable distribution. These enhancements address the limitations of the original version, making ESAC v1 a transformative tool for researchers. The report also discusses the technical challenges encountered during development and their resolution, highlighting the impact of these improvements on the neutron scattering research community.

36 MATERIALS SCIENCE↗
DOE OSTI2024

A dynamic Bayesian optimized active recommender system for curiosity-driven partially Human-in-the-loop automated experiments

Optimization of experimental materials synthesis and characterization through active learning methods has been growing over the last decade, with examples ranging from measurements of diffraction on combinatorial alloys at synchrotrons, to searches through chemical space with automated synthesis robots for perovskites. In virtually all cases, the target property of interest for optimization is defined a priori with the ability to shift the trajectory of the optimization based on human-identified findings during the experiment is lacking. Thus, to highlight the best of both human operators and AI-driven experiments, here we present the development of a human–AI collaborated experimental workflow, via a Bayesian optimized active recommender system (BOARS), to shape targets on the fly with human real-time feedback. Here, the human guidance overpowers AI at early iteration when prior knowledge (uncertainty) is minimal (higher), while the AI overpowers the human during later iterations to accelerate the process with the human-assessed goal. We showcase examples of this framework applied to pre-acquired piezoresponse force spectroscopy of a ferroelectric thin film, and in real-time on an atomic force microscope, with human assessment to find symmetric hysteresis loops. It is found that such features appear more affected by subsurface defects than the local domain structure. This work shows the utility of human–AI approaches for curiosity driven exploration of systems across experimental domains.

36 MATERIALS SCIENCE↗
DOE OSTI2025

pdas-experiments

SAND2025-04589O pdas-experiments automates computational experiments of fluid flow simulations. It uses the pressio-demoapps-schwarz package as a basis to break down complex simulations into smaller, manageable parts. This application is an extension of the Sandia Pressio software which uses domain decomposition to work with complex simulations more efficiently. Users can test different simulation setups, while keeping a detailed record of their experiments so they can be reproduced later. The software includes a C++ program that runs individual experiments based on user-defined settings in a YAML file, as well as a Python script that can manage multiple simulations at once. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

Tezaur, Irina [Sandia National Lab. (SNL-CA), Live↗
NASA NTRS1997

Team play with a powerful and independent agent: operational experiences and automation surprises on the Airbus A-320

Research and operational experience have shown that one of the major problems with pilot-automation interaction is a lack of mode awareness (i.e., the current and future status and behavior of the automation). As a result, pilots sometimes experience so-called automation surprises when the automation takes an unexpected action or fails to behave as anticipated. A lack of mode awareness and automation surprises can he viewed as symptoms of a mismatch between human and machine properties and capabilities. Changes in automation design can therefore he expected to affect the likelihood and nature of problems encountered by pilots. Previous studies have focused exclusively on early generation "glass cockpit" aircraft that were designed based on a similar automation philosophy. To find out whether similar difficulties with maintaining mode awareness are encountered on more advanced aircraft, a corpus of automation surprises was gathered from pilots of the Airbus A-320, an aircraft characterized by high levels of autonomy, authority, and complexity. To understand the underlying reasons for reported breakdowns in human-automation coordination, we also asked pilots about their monitoring strategies and their experiences with and attitude toward the unique design of flight controls on this aircraft.

NASA Discipline Space Human Factors↗
NASA NTRS1979

Space Construction Automated Fabrication Experiment Definition Study (SCAFEDS), part 3. Volume 3: Requirements

The performance, design and verification requirements for the space Construction Automated Fabrication Experiment (SCAFE) are defined. The SCAFE program defines, develops, and demonstrates the techniques, processes, and equipment required for the automatic fabrication of structural elements in space and for the assembly of such elements into a large, lightweight structure. The program defines a large structural platform to be constructed in orbit using the space shuttle as a launch vehicle and construction base.

Source record↗
NASA NTRS1994

Software engineering and data management for automated payload experiment tool

The Microgravity Projects Office identified a need to develop a software package that will lead experiment developers through the development planning process, obtain necessary information, establish an electronic data exchange avenue, and allow easier manipulation/reformatting of the collected information. An MS-DOS compatible software package called the Automated Payload Experiment Tool (APET) has been developed and delivered. The objective of this task is to expand on the results of the APET work previously performed by UAH and provide versions of the software in a Macintosh and Windows compatible format.

Maddux, Gary A.↗