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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 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Hydrogen Materials Advanced Research Consortium (HyMARC): Sandia Technical Effort

A trilateral agreement has been finalized involving research institutions in Korea, Japan, and the U.S. The project partners are Sandia, LLNL, KIST, KAIST, and AIST. The project title is “Structure-Property Relationships in Metal Alloys for Hydrogen Storage and Processing.” Funding for the U.S. portion of the effort is through NNSA; the PI is Vitalie Stavila. The overall objective of this project is to identify detailed structure-property relationships governing hydrogen separation, purification, storage, and compression in compositionally complex metal alloys.

08 HYDROGEN↗
DOE OSTI2021

Autonomous experimentation systems for materials development: A community perspective

Solutions to many of the world's problems depend upon materials research and development. However, advanced materials can take decades to discover and decades more to fully deploy. Humans and robots have begun to partner to advance science and technology orders of magnitude faster than humans do today through the development and exploitation of closed-loop, autonomous experimentation systems. This review discusses the specific challenges and opportunities related to materials discovery and development that will emerge from this new paradigm. Our perspective incorporates input from stakeholders in academia, industry, government laboratories, and funding agencies. We outline the current status, barriers, and needed investments, culminating with a vision for the path forward. We intend the article to spark interest in this emerging research area and to motivate potential practitioners by illustrating early successes. We also aspire to encourage a creative reimagining of the next generation of materials science infrastructure. To this end, we frame future investments in materials science and technology, hardware and software infrastructure, artificial intelligence and autonomy methods, and critical workforce development for autonomous research.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Research on Bulk-metallic Glasses and High-entropy Alloys in Peter K. Liaw’s Group and with His Colleagues

Bulk-metallic glasses (BMGs) and high-entropy alloys (HEAs) have attracted extensive attention in the field of metallic materials research for several decades due to their extraordinary properties. Many scientists and researchers have significantly contributed to developing new classes of metallic alloys, such as BMGs and HEAs, for various applications. Liaw’s group and his colleagues have focused on the fundamental understanding of unique features, structures, and properties in BMGs and HEAs as well as the development of new types of metallic materials. Here, we summarized the research work of Liaw’s group and his colleagues by reviewing relevant papers. The goal is to provide an understanding of the current research progression in BMGs and HEAs while further encouraging young and junior researchers to be involved in the field of structural materials research pertaining to these classes of exotic alloy systems.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Impact of Domain Knowledge on the Property Prediction of Specialized Machine Learning Models

Developing transferable machine learning models is trending in data-driven materials research. However, how to apply such models to a specific research domain remains unclear. Here, in this work, we choose high-entropy materials as a platform with a specialized data set containing 145,323 DFT-relaxed materials. This data set is used to explore the role of domain-specific knowledge in training effective models. Our tests with three representative graph neural network architectures indicate the model complexity has much smaller influence on performance than the data itself. Specifically, the consideration of low-energy atomic ordering, structures with diverse elemental coverage, and high-order interactions significantly influences the model performance. We also find that domain knowledge-driven sampling can greatly enhance unsupervised learning techniques. This research highlights that developing specialized data sets is more beneficial than further complicating deep learning architectures. Additionally, physics-inspired sampling algorithms are crucially needed for better machine learning models for a specific materials research domain.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Accelerated data-driven materials science with the Materials Project

The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.

Horton, Matthew K↗
DOE OSTI2026

A User-Friendly GUI Tool for Automated Microstructural Analysis of Fiber-Reinforced Composites and Porous Structures

Understanding and quantifying microstructural features such as fiber orientation and porosity is critical for predicting the mechanical behavior and performance of fiber-reinforced polymer composites. Traditional manual analysis is time-consuming, subjective, and unsuitable for high-throughput datasets. We present a graphical user interface (GUI) application that automates the analysis of microscopy images to extract key microstructural metrics, including fiber orientation tensors, fiber orientation distribution, porosity and pore size distribution. The app integrates multiple image segmentation techniques including global and local thresholding, clustering, and region-based approaches, offering flexibility for different types of image qualities and features. Users can load microstructural images, select regions of interest and segmentation techniques tailored to their image dataset. It also addresses a critical challenge in fiber orientation analysis: the ambiguities caused by touching, overlapping, or partially cut fibers. It supports autorun examples for standardized workflows, enabling reproducible analysis and facilitating training and benchmarking. This tool significantly reduces manual intervention, enhances consistency, and accelerates data generation for structure–property modeling, process optimization, and digital materials research. The tool is intended for use by materials scientists, engineers, and researchers engaged in composite characterization, quality control, and machine learning-based microstructural studies.

Chawla, Komal [ORNL] (ORCID:0000000190327565)↗
DOE OSTI2021

Polymers in Lithium‐Ion and Lithium Metal Batteries

Abstract Lithium‐ion batteries play a significant role in modern electronics and electric vehicles. However, current Li‐ion battery chemistries are unable to satisfy the increasingly heightened expectations regarding energy demand and reliability. To boost the overall energy density while ensuring the safety of Li batteries, researchers have focused on alternative battery materials, such as silicon, sulfur, and Li metal. These represent promising avenues, although numerous obstacles (e.g., Si cracking, polysulfide shuttling, Li dendrites, etc.) must be tackled before batteries based on these materials can enter mass production and penetrate the mainstream market. Polymers are a class of materials that are widely used in current battery systems; however, many novel polymer chemistries may offer better performance and reliability than the current ones, and even overcome the issues of the above‐mentioned new battery materials. In this review, selected polymeric materials for solving these issues are categorized into four parts: polymer electrolytes, polymer artificial solid‐electrolyte interphases, binders, and separators. Both the current progress and the characterization methods are included. Potential future directions of energy materials research are pointed out as well.

Li, Junheng↗
DOE OSTI2022

Phase II Development of the Surveillance Test Articles to Improve the Design, Fabrication, and Testing

Advanced reactors, such as the molten salt reactor (MSR), require materials that will withstand harsher environments than the materials used for lower temperature water reactors. Materials used in MSR construction need not only withstand elevated temperature, temperature cycling, and neutron radiation, but must be able to withstand the corrosive molten salt environment. Significant materials research has been driven by the materials needs of the MSR due to the harsh environment and the material data requirements to support licensing. Limited operation experience with MSRs has made this challenging work. Information is very limited on materials degradation due to irradiation, molten salt corrosion, elevated temperature, and the resulting fatigue, creep, and creep-fatigue loading during operation. While efforts are underway to better understand the effects of this harsh environment on construction materials, the Advanced Reactors Technologies (ART) Program has been working to develop materials surveillance test articles that could be used in a materials surveillance program and allow for the collection of information on the materials degradation during plant operation and could support timely licensing of these advanced reactors.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2022

Exotic Materials and Innovative Concepts for Photovoltaics

The current forum issue is related to the contributions to the European Materials Research Society Spring Meeting 2021 (E-MRS), Symposium E "Exotic Materials and Innovative Concepts for Photovoltaics", organized by Thomas Fix, David Ginley, Mutsumi Sugiyama, and Marin Alexe. This symposium was designed to address fundamental and applied research on innovative photovoltaics materials and concepts, as well as device integration. The focus was on nonconventional photovoltaics, or conventional photovoltaics but with a radically new approach.

exotic materials↗
DOE OSTI2024

Roadmap on data-centric materials science

Science is and always has been based on data, but the terms ‘data-centric’ and the ‘4th paradigm’ of materials research indicate a radical change in how information is retrieved, handled and research is performed. It signifies a transformative shift towards managing vast data collections, digital repositories, and innovative data analytics methods. The integration of artificial intelligence and its subset machine learning, has become pivotal in addressing all these challenges. This Roadmap on Data-Centric Materials Science explores fundamental concepts and methodologies, illustrating diverse applications in electronic-structure theory, soft matter theory, microstructure research, and experimental techniques like photoemission, atom probe tomography, and electron microscopy. While the roadmap delves into specific areas within the broad interdisciplinary field of materials science, the provided examples elucidate key concepts applicable to a wider range of topics. The discussed instances offer insights into addressing the multifaceted challenges encountered in contemporary materials research.

36 MATERIALS SCIENCE↗
DOE OSTI2024

An Evaluation of the Patent Portfolio Funded by the U.S. Department of Energy's Critical Materials Innovation Hub

This report describes the results of an analysis of critical materials research funded by the U.S. Department of Energy Critical Materials Innovation Hub (CMI Hub, formerly the Critical Materials Institute). The purpose of the report is to assess various characteristics of patents awarded for CMI Hub-funded innovations in critical materials technology and to determine the extent to which CMI Hub-funded research has influenced subsequent technological developments both within and beyond critical materials.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2022

Manipulating and Probing Ultrafast Atomic and Molecular Dynamics (Final Report)

This program has focused on the exploration and control of dynamics in atoms, small molecules, clusters, and micro- or nano-structures following ultrafast excitation and/or driven by strong oscillating fields. In our principal experiments, gas phase atoms and molecules were exposed to short pulses of electromagnetic radiation with frequencies ranging from THz into the XUV spectral regions, and with durations from picoseconds to attoseconds. The pulses coherently induce and/or probe dynamics in the electronic, vibrational, and rotational degrees of freedom of the targets. The overarching goal of the various projects has been to exploit strong-field processes and/or implement novel ultrafast techniques for manipulating and probing coherent electronic and nuclear motion. Typically, the relevant system evolution occurs over attosecond to picosecond timescales. In doing so, we have gained a more complete picture of correlated multi-particle dynamics in atoms, molecules, and other complex systems and expanded the toolbox of useful techniques for manipulating and probing those dynamics. Grant funds were primarily used to: (i) pay salaries and fringe benefits for the PI and postdocs and stipends, tuition, and health care costs for graduate students; (ii) cover travel expenses for the PI, postdocs, and students to attend and participate in professional meetings, conferences, and workshops; and (iii) purchase research materials, supplies, and equipment required for experiments. The research resulted in the publication of 24 peer reviewed articles (including 1 in Nature Physics, 2 in Nature Communications, 7 in Physical Review Letters, and 12 in Physical Review A), and 4 PhD dissertations. The specific results from different funding periods are summarized separately in the main report.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2023

Transforming our understanding of chloroplast-associated genes through comprehensive characterization of protein localizations and protein-protein interactions

Bioenergy crops are a renewable source of fuels and are a critical base for building a carbon-neutral economy. Rational engineering of bioenergy crops has the potential to enhance the yields. However, our ability to engineer plants is limited because the functions of most genes remain unknown. Systematic characterization of gene function in plants thus has the potential to greatly accelerate bioenergy research. Here, we focus on the chloroplast, an underexplored energy-producing organelle that is a hallmark of plants. The chloroplast is one of the promising targets of biofuel crop engineering efforts because of its central role in photosynthesis, metabolism, and intracellular signaling. However, the protein composition of the chloroplast and the functions of most of its proteins remain poorly characterized. At the core of this project, we sought to comprehensively determine the localization of chloroplast-associated proteins and generate a spatially defined protein-protein interaction network for chloroplast. For this purpose, we used the leading model alga Chlamydomonas reinhardtii, which greatly increased experimental speed and throughput. We illustrated the value of our findings to land plants by determining the localization of Arabidopsis thaliana land plant homologs of the Chlamydomonas proteins. Altogether, we were successful in determining the localization of 1,034 chloroplast-associated proteins in Chlamydomonas. The localizations provide numerous insights into the spatial organization of chloroplasts and how they function to support photosynthesis. The localization patterns of distinct proteins revealed new chloroplast structures and revealed new spatial organization inside the chloroplast. We also identified new components of known chloroplast structures, such as the chloroplast envelope, nucleoid, plastoglobuli, and pyrenoid. We identified these new components by investigating the interacting partners of known proteins. Many proteins localized in both the chloroplast and other cellular structures, thereby hinting at new functions and communication between cellular structures. We also applied machine learning on the atlas to generate predictions for the location of all of the proteins in Chlamydomonas. This enabled us to assign putative functions to many uncharacterized proteins based on their cellular location. Altogether, this research establishes a rich resource that opens new avenues of investigation and guides future work in deciphering and manipulating chloroplast function. Next, we developed an extensive protein-protein interaction network for the chloroplast by performing affinity purification-mass spectrometry on ~1,150 tagged chloroplast-associated proteins, the first such large-scale study in any photosynthetic organism. This dataset reveals 4,694 high-confidence protein-protein interactions, offering insights into the functions of thousands of conserved poorly-characterized chloroplast proteins. This systematic identification of protein-protein interactions in the chloroplast also provides multiple exciting new research directions and a detailed blueprint of the chloroplast's operation. This research lays the groundwork to decipher the inner workings of the chloroplast, the cell structure at the heart of photosynthesis. The spatial atlas and protein-protein interactions reveal chloroplast organizational features that would not have been accessible with traditional approaches. The localization mapping, insights into the function, and research materials generated further provide a rich resource for the research community to advance the understanding of how the chloroplast is organized to enable engineering of enhanced photosynthetic organisms.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

IMS Rapid Response 2023-2 (RR 2023-RND-2): Magnetic order in layered bismuthide RhMnBi 3 (Final Report)

Microelectronics are technologies (mostly theoretical at this point) to create electronic circuits with components of atomic length scale. One of the key materials innovations enabling this technology is exfoliatable two-dimensional materials. These materials allow thin sheets of only a few atoms thick to be easily created in the laboratory. More and more of these materials are reported every year, but few have been characterized in detail. Thus a major goal in materials research in pursuit of microelectronic devices is characterizing newly discovered materials to evaluate their properties. The goal of this project was the measure and understand the magnetic order in a newly discovered van der Waals magnet RhMnBi 3 . Bulk property experiments indicated very complicated magnetic behavior, with multiple phase transitions between 2K and 300K (room temperature). This potentially indicated highly sensitive and tunable magnetism appropriate for single-layer magnetic switches and sensors.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Energetic Materials

Energetic materials comprise explosives, pyrotechnics, and propellants. The science of energetic materials is dedicated to developing a means to predict performance and safety characteristics with high fidelity. This is a particular challenge and is predicated on materials science and engineering, physics, chemistry, and dynamic response in extreme conditions. Fundamental elements of these complicated composite materials remain grand challenges—from the design of high-energy metastable molecules, to the engineering of composite formulations, to the processing parameters that link to safety and performance characteristics in as-yet undetermined ways. Key elements include crystalline mechanics, grain dynamics, multiphase interfaces, thermal and mechanical damage, and failure—all linked to multistep and high-rate chemistry and shock physics. A future revolution in our understanding and predictive capability for energetic materials behavior and responses is dependent upon sustained focus and advances in materials research and development.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Neutron Coincidence Measurements of Uranium-233 Oxide

Renewed international interest in thorium-fueled advanced reactors has challenged the safeguards community to address future proliferation concerns. Thorium-based technology presents many benefits but does not eliminate the proliferation risks associated with producing and processing fissile material. A byproduct of thorium-fueled reactors is uranium-233, which is classified as a direct-use material. As a result, the development of new or improved methods to characterize and measure materials containing 233U must mirror the pace of development of reactors and facilities that produce such material. Research is underway to assess, develop, and test approaches for safeguarding nuclear materials within the thorium fuel cycle. Neutron signatures from the nondestructive assay (NDA) of materials containing 233U are being quantified to inform the potential characterization of these materials. Using a traditional neutron coincidence counter and a series of well-documented 233U oxide samples, initial measurements have been made to assess the feasibility of 233U characterization and discrimination from other uranium isotopes, primarily 235U, using a combination of measurement techniques and analysis methods. Data acquisition is performed in list mode, allowing for a variety of analyses to be performed on the raw data that is not available using traditional shift register technology. Measurements were performed in passive and active configurations to quantify the strength of signal and to validate simulations in support of this work. This paper presents and discusses the results of the initial measurements of 233U oxide performed at Oak Ridge National Laboratory.

Lockhart, Madeline↗