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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 721 records · Page 40
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Uncovering the predictive pathways of lithium and sodium interchange in layered oxides

Ion exchange is a powerful method to access metastable materials with advanced functionalities for energy storage applications. However, high concentrations and unfavourably large excesses of lithium are always used for synthesizing lithium cathodes from parent sodium material, and the reaction pathways remain elusive. Here, using layered oxides as model materials, we demonstrate that vacancy level and its corresponding lithium preference are critical in determining the accessible and inaccessible ion exchange pathways. Taking advantage of the strong lithium preference at the right vacancy level, we establish predictive compositional and structural evolution at extremely dilute and low excess lithium based on the phase equilibrium between Li 0.94 CoO 2 and Na 0.48 CoO 2 . Such phase separation behaviour is general in both surface reaction-limited and diffusion-limited exchange conditions and is accomplished with the charge redistribution on transition metals. Guided by this understanding, we demonstrate the synthesis of Na y CoO 2 from the parent Li x CoO 2 and the synthesis of Li 0.94 CoO 2 from Na y CoO 2 at 1-1,000 Li/Na (molar ratio) with an electrochemical assisted ion exchange method by mitigating the kinetic barriers. Our study opens new opportunities for ion exchange in predictive synthesis and separation applications. Ion exchange is a powerful method to access metastable materials for energy storage, but identifying lithium and sodium interchange in layered oxides remains challenging. Using such model materials, vacancy level and corresponding lithium preference are shown to be crucial for ion exchange pathway accessibility.

25 ENERGY STORAGE↗
DOE OSTI2025

Seeing is Believing: Autonomous Microscopy and the Data Revolution in Materials Science

This presentation explores the transformative potential of autonomous electron microscopy and artificial intelligence (AI) in accelerating materials science discovery, particularly for energy applications and materials operating in extreme environments. We discuss pioneering self-driving laboratories at NREL designed to intelligently probe material synthesis and degradation across multiple scales, aiming to rapidly bridge the gap between atomic-level understanding and the development of high-performance, reliable materials. Utilizing advanced machine learning techniques, such as few-shot learning and multimodal analysis integrating imaging and spectroscopy, we demonstrate methods to extract actionable descriptors for material behavior, quantify complex microstructural evolution, and statistically link synthesis parameters to defect populations. This AI-driven approach promises to accelerate the creation of predictive materials tailored for specific missions, enabling faster development cycles and enhanced material assurance.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Seeing is Believing: Autonomous Microscopy and the Data Revolution in Materials Science

This presentation explores the transformative potential of autonomous electron microscopy and artificial intelligence (AI) in accelerating materials science discovery, particularly for energy applications and materials operating in extreme environments. We discuss pioneering self-driving laboratories at NREL designed to intelligently probe material synthesis and degradation across multiple scales, aiming to rapidly bridge the gap between atomic-level understanding and the development of high-performance, reliable materials. Utilizing advanced machine learning techniques, such as few-shot learning and multimodal analysis integrating imaging and spectroscopy, we demonstrate methods to extract actionable descriptors for material behavior, quantify complex microstructural evolution, and statistically link synthesis parameters to defect populations. This AI-driven approach promises to accelerate the creation of predictive materials tailored for specific missions, enabling faster development cycles and enhanced material assurance.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

High-Burnup LOCA Burst Susceptibility BISON Analysis in PWRs and BWRs

Accurately assessing high-burnup fuel behavior during loss-of-coolant accidents (LOCAs) is essential for understanding fuel fragmentation, relocation, and dispersal (FFRD) risks across the US light-water reactor fleet. This work updates previous Nuclear Energy Advanced Modeling and Simulation (NEAMS) Program multiphysics LOCA analyses for a pressurized water reactor (PWR) and a boiling water reactor (BWR) by incorporating recent model and material property advancements in the BISON fuel performance code, including a high-burnup structure (HBS) model, revised cladding burst criteria, and updated thermal–mechanical correlations. This update was needed to support ongoing industry initiatives and upcoming regulatory changes. Full-core, rod-resolved operating histories generated using Virtual Environment for Reactor Analysis (VERA) and system-level LOCA conditions obtained from TRACE were applied to statistically representative rod samples in BISON to evaluate burst behavior and FFRD susceptibility. These calculations used two cladding burst correlations and three fuel pulverization models so that the predictions of these models could be compared. The updated PWR simulations show markedly improved numerical stability as the number of crashed simulations decreased by 95% compared to the previous study, and hence higher confidence in results. The updated PWR simulations predicted cladding bursts exclusively among once-burned, high-power rods, with two different cladding burst models identifying the same burst-susceptible population. Resulting FFRD susceptibility estimates are significantly reduced compared with earlier studies, driven by cooler predicted fuel and plenum temperatures, lower hoop strains, and reduced fission gas release in the updated models. In contrast, none of the BWR rods were predicted to burst under either burst criterion, reaffirming minimal BWR FFRD susceptibility even with updated HBS and material models. Comparisons between the PWR and BWR end-of-cycle predictions are made. Comparison with prior work highlights significant shifts in PWR fuel performance metrics and confirmation of earlier BWR conclusions. Overall, the updated results underscore the importance of having high-resolution detailed modeling capability and continuously integrating evolving material models and physics into high-resolution multiphysics simulations. The unified assessment presented here strengthens confidence in predicting high-burnup LOCA behavior by improving agreement between different cladding burst correlations. These results also provide an improved foundation for future BISON model development, FFRD susceptibility calculations.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2024

Electron-induced chemical transformation of vapor-phase synthesized hybrid resist materials for EUV and beyond EUV lithography

Here, in this study, we utilize an in situ Fourier transform infrared (FTIR) spectroscopy chamber equipped with an electron flood gun to comprehensively investigate the electron-induced chemical transformations in advanced inorganic–organic hybrid resist thin films. The characteristics of the electron gun were assessed, showing a detectable current decrease with increasing Faraday cup bias voltage, confirming that the electron energies impacting the sample were within the expected range. This unique FTIR system was applied to study two hybrid resist thin-film systems, Al–HQ and Zn–HQ, both exhibiting saturation growth characteristics at 150 °C. Results revealed that Al–HQ demonstrated superior electron sensitivity compared to Zn–HQ at energies ≤ 100 eV. Chemical changes observed were consistent with previous findings, underscoring the potential of this methodology to elucidate exposure mechanisms. This research contributes to the fundamental understanding necessary for the development of advanced resist materials for the next-generation nanolithography applications.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Database and deep-learning scalability of anharmonic phonon properties by automated brute-force first-principles calculations

Understanding the anharmonic phonon properties of crystal compounds—such as phonon lifetimes and thermal conductivities—is essential for investigating and optimizing their thermal transport behaviors. These properties also impact optical, electronic, and magnetic characteristics through interactions between phonons and other quasiparticles and fields. In this study, we develop an automated first-principles workflow to calculate anharmonic phonon properties and build a comprehensive database encompassing more than 6500 inorganic compounds. Utilizing this dataset, we train a graph neural network model to predict thermal conductivity values and spectra from structural parameters, demonstrating a scaling law in which prediction accuracy improves with increasing training data size. High-throughput screening with the model enables the identification of materials exhibiting extreme thermal conductivities—both high and low. The resulting database offers valuable insights into the anharmonic behavior of phonons, thereby accelerating the design and development of advanced functional materials.

Ohnishi, Masato [University of Tokyo (Japan); Inst↗
DOE OSTI2022

CSP Optical Facilities at the National Renewable Energy Laboratory

The concentrating Solar Power (CSP) Optical Facilities at NREL comprise unique optical tools and facilities for testing and characterizing concentrating solar optical components. These facilities are maintained to aid researchers and industry efforts to reduce market barriers, improve the performance, reduce the cost, and improve the lifetime and reliability of CSP materials, components, subsystems, and integrated concepts, where accurate and timely characterization methods are needed. To reach this goal, NREL is committed to collaborating in ongoing and projected research needs for industry, academia, and government entities, in the development and characterization of low-cost, high-performance reflector and absorber materials in addition to their components-a key element in the conversion of concentrated sunlight into energy. To accomplish this mission, the core laboratory includes the Advanced Optical Materials Laboratory, indoor and outdoor accelerated weather testing tools, "Distant Observer" for parabolic troughs, the High Flux Solar Furnace, and the ultra-accelerated weather testing tools. This equipment enables to rapidly respond to new challenges with novel solutions that align with the goals of the Solar Energy Technology Office (SETO) at the U.S. Department of Energy. The goal of this paper is to present the state-of art-optical facilities available at NREL that can help support the research needs of the CSP community. Therefore, we review here the different components of the CSP Optical Facilities at NREL and highlight their characteristics and importance for the CSP community.

accelerated weather testing↗
DOE OSTI2022

Recent Advances in 3D Printed Sensors: Materials, Design, and Manufacturing

Sensors are of great importance in different aspects of research and industry. Future sensors will require high-efficient and low-cost manufacturing, as well as high-performance functionality in areas, such as mechanical sensing, biomedical, and optical applications. Recent advances in 3D printing open a new paradigm for sensors fabrication as a precision, customizable, and seamless process. Here, in this article, the state-of-the-art 3D printing methods in sensors manufacturing is reviewed and the performance of the 3D printed sensing materials and devices is summarized. Special attention is paid to emerging multimaterial printing and 4D printing technologies, which will benefit the fabrication of a new generation of structures with multifunctionalities. The content on 3D printed sensors covers piezoelectric sensors, medical, and optical sensing devices. The performance of 3D printed sensors in comparison with the sensors made by traditional manufacturing is also covered. Finally, section 4 provides the viewpoints on the future development of 3D printed sensors.

36 MATERIALS SCIENCE↗
DOE OSTI2026

State of the art, gaps, and prospects in fusion materials theory and modelling

Advancing the theory and simulation of materials for fusion applications remains a key component of global roadmaps aimed at delivering much-needed fusion power. Especially as the drive for commercial application increases, prototypes must be designed against radiation damage before the relevant experimental data can be collected and cost reductions that are possible by testing materials in silico become even more important. Here, we summarise the state of the art as it emerged during the 7 th Fusion Materials Theory & Modelling Workshop that took place in 2024, with the aim to highlight present gaps and future directions for the fusion materials modelling community. Of particular interest were the effects of transmutations, chemical complexity with the development of novel alloys and interatomic potentials, advancements in modelling high-dose microstructures, comparison with experimental data and multiscale models for structural assessment relying on high-performance computing and virtual reality.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

MARVEL Reactor Digital Engineering Developments

The MARVEL reactor project has served to introduce a new generation of engineers to the processes required to transform a reactor design from simply an idea on paper into what will be an approved, constructed, and operational nuclear power system. Much as there have been advances in materials, analysis, and evaluation methodologies over the 50 years since the last reactor was built at INL, so too has the technology for managing the engineering process itself advanced. Digital Engineering tools and methods provide improved coordination between previously siloed engineering disciplines, reduced burdens of non-value-added data transcription processes and bring forward insights and improvements that might otherwise fall later in the design stage, where changes are much more costly. While the tools and techniques to support the full digital engineering vision are not yet complete, the MARVEL design processes provide valuable demonstrations and validations of key aspects and illuminate further areas for implementation by subsequent projects.

21 - SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLAN↗
DOE OSTI2022

Unconventional Highly Active and Stable Oxygen Reduction Catalysts Informed by Computational Design Strategies

As conventional strategies of engineering new MIEC materials for SOFCs over the past few decades would have eliminated a material like BFCZ75 from contention, this work suggests there is a need to re-think existing design criteria and develop and understand new rational materials design strategies that challenge conventional wisdom and chemical intuition. The ultimate goal of cathode design of SOFCs is to achieve a balance among electrical conductivity, ionic conductivity, oxygen exchange activity and long-term stability. Instead of searching for a replacement for unstable MIEC like LSCF, which works well in a ceria based composite electrode, some stable composites contain a highly conductive material mixing with a less conductive but highly ORR active and stable MIEC such as BFCZ75 or even triple-phase composites could be an alternative way to advance the current SOFC technology. (This work is published in May 2022 issue of Advanced Energy Materials. https://doi.org/10.1002/aenm.202201203 --&gt;)<br>

Liu, Jian↗
DOE OSTI2024

Advanced EXAFS analysis techniques applied to the L -edges of the lanthanide oxides

The unique properties of the lanthanide (Ln) elements make them critical components of modern technologies, such as lasers, anti-corrosive films and catalysts. Thus, there is significant interest in establishing structure–property relationships for Ln-containing materials to advance these technologies. Extended X-ray absorption fine structure (EXAFS) is an excellent technique for this task considering its ability to determine the average local structure around the Ln atoms for both crystalline and amorphous materials. However, the limited availability of EXAFS reference spectra of the Ln oxides and challenges in the EXAFS analysis have hindered the application of this technique to these elements. The challenges include the limited k-range available for the analysis due to the superposition of L-edges on the EXAFS, multielectron excitations (MEEs) creating erroneous peaks in the EXAFS and the presence of inequivalent absorption sites. Herein, we removed MEEs to model the local atomic environment more accurately for light Ln oxides. Further, we investigated the use of cubic and non-cubic lattice expansion to minimize the fitting parameters needed and connect the fitting parameters to physically meaningful crystal parameters. The cubic expansion reduced the number of fitting parameters but resulted in a statistically worse fit. The non-cubic expansion resulted in a similar quality fit and showed non-isotropic expansion in the crystal lattice of Nd 2 O 3 . In total, the EXAFS spectra and the fits for the entire set of Ln oxides (excluding promethium) are included. The knowledge developed here can assist in the structural determination of a wide variety of Ln compounds and can further studies on their structure–property relationships.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Two-photon excited deep-red and near-infrared emissive organic co-crystals

Abstract Two-photon excited near-infrared fluorescence materials have garnered considerable attention because of their superior optical penetration, higher spatial resolution, and lower optical scattering compared with other optical materials. Herein, a convenient and efficient supramolecular approach is used to synthesize a two-photon excited near-infrared emissive co-crystalline material. A naphthalenediimide-based triangular macrocycle and coronene form selectively two co-crystals. The triangle-shaped co-crystal emits deep-red fluorescence, while the quadrangle-shaped co-crystal displays deep-red and near-infrared emission centered on 668 nm, which represents a 162 nm red-shift compared with its precursors. Benefiting from intermolecular charge transfer interactions, the two co-crystals possess higher calculated two-photon absorption cross-sections than those of their individual constituents. Their two-photon absorption bands reach into the NIR-II region of the electromagnetic spectrum. The quadrangle-shaped co-crystal constitutes a unique material that exhibits two-photon absorption and near-infrared emission simultaneously. This co-crystallization strategy holds considerable promise for the future design and synthesis of more advanced optical materials.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Operation, Manufacturing, and Supply Chain of Lithium-ion Batteries for Electric Vehicles

The US Department of Energy (DOE) has a rich history of funding key innovations in batteries through multiple programs, including the Energy Efficiency and Renewable Energy programs sponsored by the Vehicle Technologies Office and Advanced Manufacturing Office. These DOE-sponsored innovations have been critical in lowering the cost of lithium-ion batteries to less than $160/kWh and increasing their energy density to more than 250 Wh/kg, enhancing the nation’s electrification system and achieving higher degrees of decarbonization. These investments continue to be crucial for positioning the United States as the hub for the most cumulative battery R&D programs worldwide. However, major breakthroughs in battery manufacturing are still needed to enable an electrified future evolving to predominantly incorporate rechargeable lithium-ion batteries. This will require a strong battery manufacturing base that will not only enable cutting-edge advancements in materials and manufacturing sciences but will also allow the United States to become a world leader in this fast-growing area. This review aims at supporting DOE’s Advanced Technology Vehicle Manufacturing Loan Program to give technology background and information that can be used to develop the basis for loan topics and evaluate battery applications. Such a program can represent a significant stride toward reinforcing the US position in advanced manufacturing by introducing artificial intelligence, machine learning, and sensing and smart controls to facilitate, expedite, and lead the battery industry by 2030.

25 ENERGY STORAGE↗
DOE OSTI2022

Hydrogen Storage System Cost Analysis (2017-2021) (Final Report)

This final technical report summarizes hydrogen storage system cost analysis results from 2017-2021. Results include onboard hydrogen storage system costs for light-duty vehicles, medium-duty vehicles, heavy-duty vehicles, class 8 long haul trucks, and passenger buses. Multiple storage systems are included, primarily focusing on compressed and cryo-compressed hydrogen in Type 3 and Type 4 storage systems. Additional analysis includes large-scale gaseous and liquid hydrogen storage at refueling stations in tube trailers and Dewars; advanced materials-based storage systems such as metal organic frameworks and metal hydrides; and a baseline setting analysis of compressed natural gas storage systems in support of the Institute for Advanced Composites Manufacturing Initiative (IACMI). Analyses were primarily conducted using a Design for Manufacture and Assembly ® methodology, which is a bottom-up process-based approach to estimating factory costs. Multiple annual production rates are reported to project high-volume costs relevant to mature markets.

08 HYDROGEN↗
DOE OSTI2022

Revealing conductivity of p-type delta layer systems for novel computing applications

This project uses a quantum simulation technique to reveal the true conducting properties of novel atomic precision advanced manufacturing materials. With Moore's law approaching the limit of scaling for the CMOS technology, it is crucial to provide the best computing power and resources to National Security missions. Atomic precision advanced manufacturing-based computing systems can become the key to the design, use, and security of modern weapon systems, critical infrastructure, and communications. We will utilize the state-of-the-art computational methodology to create a predictive simulator for p-type atomic precision advanced manufacturing systems, which may also find applications in counterfeit detection and anti-tamper.

97 MATHEMATICS AND COMPUTING↗