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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 1,351 records · Page 75
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Identification of novel organic polar materials: A machine learning study with importance sampling

Recent advances in the synthesis of polar molecular materials have produced practical alternatives to ferroelectric ceramics, opening up exciting new avenues for their incorporation into modern electronic devices. However, in order to realize the full potential of polar polymer and molecular crystals for modern technological applications, it is paramount to assemble and evaluate all the available data for such compounds, identifying descriptors that could be associated with an emergence of ferroelectricity. In this paper, we utilized data-driven approaches to judiciously shortlist candidate materials from a wide chemical space that could possess ferroelectric functionalities. A machine learning study with importance sampling was employed to address the challenge of having a limited amount of available data on already-known organic ferroelectrics. Sets of molecular- and crystal-level descriptors were combined with a Random Forest Regression algorithm in order to predict the spontaneous polarization of the shortlisted compounds. First-principles simulations were performed to further validate the predictions obtained from the machine learning model.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Preparation of Smart Materials by Additive Manufacturing Technologies: A Review

Over the last few decades, advanced manufacturing and additive printing technologies have made incredible inroads into the fields of engineering, transportation, and healthcare. Among additive manufacturing technologies, 3D printing is gradually emerging as a powerful technique owing to a combination of attractive features, such as fast prototyping, fabrication of complex designs/structures, minimization of waste generation, and easy mass customization. Of late, 4D printing has also been initiated, which is the sophisticated version of the 3D printing. It has an extra advantageous feature: retaining shape memory and being able to provide instructions to the printed parts on how to move or adapt under some environmental conditions, such as, water, wind, light, temperature, or other environmental stimuli. This advanced printing utilizes the response of smart manufactured materials, which offer the capability of changing shapes postproduction over application of any forms of energy. The potential application of 4D printing in the biomedical field is huge. Here, the technology could be applied to tissue engineering, medicine, and configuration of smart biomedical devices. Various characteristics of next generation additive printings, namely 3D and 4D printings, and their use in enhancing the manufacturing domain, their development, and some of the applications have been discussed. Special materials with piezoelectric properties and shape-changing characteristics have also been discussed in comparison with conventional material options for additive printing.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Jumpstart Opportunities to Unleash Leadership in Energy Storage (JOULES)

Current-generation Li-ion batteries with cobalt- and nickel-containing cathodes and graphite anodes are approaching performance and cost limits. In this program, 24M Technologies, Inc. (24M) is teaming with the Massachusetts Institute of Technology (MIT) and University of Michigan (UM) to develop low cost and fast charging sodium metal batteries with good low-temperature performance and high energy density, building upon previous work performed under ARPA-E programs. Key achievements include optimization of solid electrolyte and anode current collector, optimized cathode active materials, development of high-performance electrolyte formulations, and integration of these components into full cells. The cell design incorporates (1) an ultra-thick cathode (>9 mAh/cm 2 ) comprising advanced cobalt-free, sodium cathode active material, (2) advanced fast-charging electrolyte (up to 12 mS/cm) developed using machine learning and automated high-throughput screening technology by UM, and (3) ceramic modified separator that enable smooth Na transport and deposition, developed at MIT, enabling a high-energy density anode-free configuration and maximizing the energy density of sodium batteries. The team has successfully combined these approaches to sodium chemistry and paved the way to meeting the fast-charging, high-energy density, and low-cost requirements of next-generation drone, electric vertical take-off and -landing, and electric vehicle batteries. Performance for anode-free sodium cells developed under this program is more powerful than the commercial Li-ion batteries. The final deliverable cell design has achieved over 300 Wh/kg and volumetric energy density above 800 Wh/L (Table 1). Additionally, the team has achieved over (1) a lifetime of 340 cycles, (2) 80% capacity retention at -20 °C (compared 25 °C), and (3) the ability to fast charge to 80% SOC in 20 minutes.

25 ENERGY STORAGE↗
DOE OSTI2025

PSCF+: An Extended and Improved Open-Source Software Package for Polymer Self-Consistent Field Calculations

This work introduces PSCF+, a freely available open‑source software tool for modeling how block copolymers self‑assemble into ordered nanoscale structures. The software allows researchers to study a wide range of polymer models and interaction types, making it possible to directly compare theoretical predictions with molecular and simulation‑based studies in a consistent way. PSCF+ incorporates several recently developed numerical methods that significantly reduce computer memory requirements and speed up calculations, enabling efficient use of modern GPU hardware. Here, it also provides automated tools to calculate free‑energy landscapes and phase boundaries, which are essential for understanding and predicting material behavior. Together, these advances make PSCF+ a powerful and flexible platform for studying polymer self‑assembly and support the design of new polymeric materials for scientific and technological applications.

Chemical calculations↗
DOE OSTI2024

Quantum Computing and Simulations for Energy Applications

While quantum computing (QC) is considered as a paradigm shift in our basic understanding of physical computation, effective implementation of QC in energy applications also depends on progress and development in the dimensions of both QC hardware and algorithms. To fully address the status and future challenges of QC applied within the energy sector, in this presentation, we firstly summarize recent advancements on the applications of QC to energy infrastructure and materials, complex energy system processes, advanced manufacturing, and energy system security. Then, we will demonstrate the results of QC performed both on a simulator and a quantum device targeting on energy-related applications.

Paudel, Hari P.↗
DOE OSTI2022

Irradiations for Advanced Reactors

The presentation is for a public seminar explaining test reactor capabilities for testing advanced reactor fuels and materials

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

Irradiation Experiments and Thermal Analysis for Reactor System Design and Analysis at INL

Idaho National Laboratory (INL) is the nation's lead nuclear laboratory working to enhance reactor systems' safety, security, economics, and efficiency. Research and development (R&D) programs at INL support the current fleet of nuclear reactors for safer operation and newer reactors technology design, development, demonstration, and deployment. A major focus of INL's mission is the reactor system design and analysis supported by the irradiation experiments and thermal analysis of advanced and current-generation nuclear fuels and materials. The irradiation experiments and thermal analysis provide a deeper understanding of basic radiation damage processes that can determine the basis for performance improvements and verification of modeling assumptions. These experiments and analyses include experiment management: design, fabrication, characterization, irradiation, and post-irradiation examination. This research involves thermal, neutronic, and material investigation using the INL's Advanced Test Reactor (ATR) and Transient Reactor Test (TREAT) facilities. The results from these experiments and analysis are required to develop the regulatory basis for deploying new or modified fuels and materials. This seminar talk will also provide a general overview of the INL's research facilities, ongoing research programs, core capabilities, and opportunities for students and faculties.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2026

Cooperative Education

Los Alamos National Laboratory (LANL) is a multidisciplinary national laboratory that conducts research and development in national security, engineering, materials science, computational modeling, and advanced manufacturing. The laboratory develops innovative technologies to address complex scientific and engineering challenges. This project focuses on the development and evaluation of high-performance absorbing structures through computational design, simulation, and engineering analysis. Absorbing structures are used in applications where damage mitigation, structural protection, and material efficiency are critical performance requirements. The increasing demand for lightweight, high-strength, and highly efficient structural systems has created a need for improved design methodologies capable of maximizing absorption while minimizing weight and material usage. The project utilizes advanced engineering software, including 3D CAD software and FEA, to generate and optimize structural concepts. Computational simulations are performed to evaluate structural behavior under loading conditions, while mathematical analyses are conducted using Python-based tools as well as established analytical equations from material and structural mechanics. The project benefits LANL by supporting the development of advanced design methodologies and improving the understanding of material and structural performance. During the internship term, a significant portion of the design development, simulation, and data analysis activities will be completed. Success of the project depends on collaboration among engineering mentors and technical staff members. Work will be conducted at Los Alamos National Laboratory using laboratory computing resources and engineering software.

42 ENGINEERING↗
DOE OSTI2024

An approach to combine neutron and ion irradiation data to accelerate material qualification for nuclear reactors

Next-generation nuclear power plants are generally characterized by higher operating temperatures, increased neutron fluences and energies, and distinct corrosive coolant environments versus the existing light water reactor fleet. Whether using existing materials in new environments, newly developed materials tailored for these environments, or new manufacturing methods, the traditional decades-long approach for materials qualification does not facilitate rapid deployment. Ion irradiation has demonstrated success in reproducing material microstructure and select property evolution resulting from neutron irradiation with three to four orders of magnitude reduction in time and cost, making it an ideal candidate for accelerated irradiation testing. Because microstructure has a large impact on bulk material properties, limited neutron irradiation data at lower damage levels can in principle be combined with accelerated ion testing results and modeling and simulation to form an accurate prediction of microstructure evolution and select properties under different neutron irradiation conditions and at higher damage levels. The objective of this work is to present a conceptual framework of specific steps to fulfill several technical challenges associated with qualifying materials for performance in radiation environments on an accelerated time frame. A brief review of the regulatory landscape for materials in nuclear environments is presented, followed by additional overviews to understand the current state of the art for correlation of materials properties across radiation environments using experimental and computational methodologies. Finally, the roles of academia, national laboratories, and industry in the advancement of this accelerated materials qualification framework are discussed as a path forward, with possible case studies presented.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2021

Tempering and Austempering of Double Soaked Medium Manganese Steels

The addition of a tempering or austempering step to the double soaking of a 0.14C–7.17Mn (wt pct) steel was investigated in the present contribution. The double soaking heat treatment is a two-step intercritical annealing heat treatment, which generates microstructures of athermal martensite, retained austenite and ferrite when applied to medium manganese steels. Microstructures following double soaking and (aus)tempering contained a combination of retained austenite, athermal or tempered martensite, and blocky or bainitic ferrite. X-ray diffraction, dilatometry and transmission Kikuchi diffraction were utilized to investigate microstructural changes which occurred during tempering or austempering. The resulting mechanical properties were measured using uniaxial tensile testing. The double soaking plus tempering heat treatment was shown to generate an ultimate tensile strength of 1,340 MPa in combination with 28 pct total elongation while the double soaking plus austempering heat treatment resulted in an ultimate tensile strength of 1,675 MPa and total elongation of 22 pct. Overall, both novel heat treatments produced a combination of strength and ductility desired for the third generation of advanced high strength steels.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Accelerating Nuclear Fuels and Materials Qualification-Learning from MeV Summer School 2022

This presentation focused on the general overview of the lecture content that related to nuclear fuels and material qualification. The content of this presentation is taken from the lecture notes of MeV Summer School 2022. The sources are cited as per lecture notes. The focus of this presentation is to review the learning from the Modeling, Experiment, and Validation (MeV) Summer School (July 18-29, 2022) for early career researchers and scientists. This year's school was hosted by Oak Ridge National Laboratory (ORNL) and was focused on Accelerating nuclear fuels, and materials qualification by combining high through-put materials irradiation and testing, advanced PIE, and Multiphysics modeling.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2020

Summary of Structural Material Modeling Development for the NEAMS Program in Fiscal Year 2020

This report summarizes work performed during Fiscal Year (FY) 2020 at Idaho National Laboratory (INL) for the U.S. Department of Energy?s Nuclear Engineering Advanced Modeling and Simulation (NEAMS) program for the Structural Materials and Chemistry Technical Area in the work package entitled "MS- 20IN050104 - Structural Materials - INL." The Structural Materials and Chemistry Technical Area is a relatively new component of the NEAMS program, and is currently focusing on developing simulation capabilities to support the deployment of nuclear energy in the areas of molten salt reactor chemistry, light water reactor (LWR) structural material degradation, and structural material behavior for advanced reactor applications. INL performed work for to advance capabilities for simulation of structural material behavior in both LWR and advanced reactor applications in the work described here.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2024

Summary: Nuclear Energy Critical Material Waste Reduction and Supply Chain Solutions Enabled by Advanced Manufacturing

In September 2020, the U.S. government issued an executive order to address the threat to the domestic supply chain from its reliance on critical minerals (CMs) from foreign competitors and to support the domestic mining and processing industry. A national strategy on CMs with impact on the U.S. Department of Energy’s (DOE’s) vision for 2021–2031 was developed. This vision embraces science and technology to re-establish U.S. competitiveness in the CM and material supply chains by (a) scientific innovation and technologies to ensure resilient and secure CMs and maintain a domestic material supply chain, (b) building a long-term minerals and materials innovation ecosystem to foster new capabilities to mitigate CM supply chain challenges, (c) increasing private sector adoption for sustaining the domestic CM supply chain, and (d) coordinating with international partners and federal agencies to diversify global supply chains and ensure the adoption of best practices for sustainable mining and processing (DOE 2021).

36 MATERIALS SCIENCE↗
DOE OSTI2025

Plumbene: a comprehensive review of theoretical and experimental advances

Plumbene, a two-dimensional (2D) material consisting of a single layer of lead (Pb) atoms in a honeycomb lattice, stands as a pioneering addition to the elemental 2D material family. Here, this comprehensive review encapsulates the theoretical predictions and experimental advancements that underscore its potential. With properties shaped by significant spin-orbit coupling and structural buckling, plumbene offers a playground for phenomena like the quantum spin Hall effect, superconductivity, and topological phase transitions. Despite promising theoretical insights, experimental realization has encountered challenges, primarily due to high reactivity of Pb and the need for precise fabrication conditions. This paper critically examines the electronic, thermal, mechanical, and topological attributes of plumbene, alongside synthesis methods, functionalization techniques, and substrate effects. It further proposes directions for addressing synthesis challenges and integrating plumbene into advanced technologies, particularly in electronic, spintronic, and quantum computing applications. This review aims to bridge the gap between theoretical potential and experimental progress, fostering a deeper understanding of this intriguing material.

2D materials↗
DOE OSTI2023

The Structure of Boron Monoxide

Boron monoxide (BO), prepared by the thermal condensation of tetrahydroxydiboron, was first reported in 1955; however, its structure could not be determined. With the recent attention on boron-based two-dimensional materials, such as borophene and hexagonal boron nitride, there is renewed interest in BO. A large number of stable BO structures have been computationally identified, but none are supported by experiments. The consensus is that the material likely forms a boroxine-based two-dimensional material. Herein, we apply advanced 11 B NMR experiments to determine the relative orientations of B(B)O 2 centers in BO. We find that the material is composed of D 2h -symmetric O 2 B–BO 2 units that organize to form larger B 4 O 2 rings. Further, powder diffraction experiments additionally reveal that these units organize to form two-dimensional layers with a random stacking pattern. This observation is in agreement with earlier density functional theory (DFT) studies that showed B 4 O 2 -based structures to be the most stable.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Mirostructure Characterization of Friction Consolidated Copper-Nickel using a Machine Learning Approach: Developing Process to Microstructure Associations

Friction consolidation (FC) is a solid phase processing approach where discrete material forms such as powders, chips, nuggets, etc. are densified via shear deformation. The precursors are placed in a billet container and brought in contact with a rotating tool that applying the desirable amount of normal force. Under the combined action of the rotation and normal pressure, the discrete precursor is consolidated through porosity reduction and shear deformation. FC is increasingly being studied as an attractive approach to manufacturing fully dense parts from powder forms owing to its ability to mix, alloy and consolidate difficult-to-process precursors in minimal number of process steps. Material consolidation and deformation in shear consolidation processes have been studied extensively previously for different material combinations previously. However, despite the extensive research in this area, understanding of the mechanistic processes in pore consolidation, deformation-induced mixing and material solubility during FC is still evolving. Material development using solid phase processing approaches such as FC is often performed based on research experience/education, which can be biased. Conventional analysis and simulation tools in this area tend to be successful only when material thermodynamic pathways and microstructural evolution sequences resulting from processing are clearly defined or known. They are not as effective for emerging advanced manufacturing technologies where material evolution pathways are not well established. The ability to predict optimal process parameters based on material chemistry and bulk properties is essential to accelerate materials design and processing, as are an understanding of the relevant structure-processing-property relationships. These structure-processing-property-performance relationships are at the core of materials science research. Microstructure characterization provides the link to these four core areas, often through visualizing material microstructure using imaging techniques. However, linking microstructure image data (i.e., micrographs) to variables of interest (e.g., processing parameters, material chemistry) in a reproducible, generalizable, and quantitative manner is a significant challenge. Typically, quantitatively linking image data to processing history relies on significant domain knowledge and manual or subject matter expert (SME)-heuristic based image analysis. Such an approach to image analysis has the potential to be biased, inefficient, and difficult to replicate.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Nature of innovations affecting photovoltaic system costs

Innovations improve technology costs through various kinds of engineering advancements, including changes to materials choices and device or process designs. Understanding how these innovations relate to cost change can reveal aspects of the process of technology evolution, yet developing such understanding is often not possible with a strictly quantitative approach due to data limitations. In this paper we develop a hybrid quantitative-qualitative framework for relating specific innovations to cost change by using the variables in a quantitative technology cost change model as an organizing principle. We demonstrate this framework by applying it to the cost decline in photovoltaic (PV) systems over the last five decades. This framework generates new understanding of a set of innovations that contributed to PV modules’ sustained cost decline and the more modest trends observed in balance-of-system (BOS) costs. The results show the great diversity of innovations that affected PV costs, drawing on wide-ranging fields of expertise within scientific research and practice. We find that there are differences in the characteristics of innovations that reduced the cost of PV modules compared to innovations influencing BOS costs. Numerous module innovations reduced costs by advancing manufacturing tools and processes that improved material quality. Many BOS innovations reduced costs through a combination of component design changes, integration, automation, digitalization, and standardization. Overall, most innovations in our sample affected PV hardware. However, some also target ‘soft technologies’ such as task durations through innovations like fast-track permitting, which require improved collaboration and process streamlining. This framework also provides insight into the nature of knowledge spillovers between technologies. Both module and BOS hardware innovations show the benefits of PV’s position within an ‘ecosystem’ of continuously advancing technologies in many industries, in particular semiconductors and electronics, and also point to the importance of public institutions for accelerating testing, permitting, and training.

14 SOLAR ENERGY↗