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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

Polarization rotation in a ferroelectric BaTiO 3 film through low-energy He-implantation

Domain engineering in ferroelectric thin films is crucial for next-generation microelectronic and photonic technologies. Here, a method is demonstrated to precisely control domain configurations in BaTiO 3 thin films through low-energy He ion implantation. The approach transforms a mixed ferroelectric domain state with significant in-plane polarization into a uniform out-of-plane tetragonal phase by selectively modifying the strain state in the film’s top region. This structural transition significantly improves domain homogeneity and reduces polarization imprint, leading to symmetric ferroelectric switching characteristics. The demonstrated ability to manipulate ferroelectric domains post-growth enables tailored functional properties without compromising the coherently strained bottom interface. The method’s compatibility with semiconductor processing and ability to selectively modify specific regions make it particularly promising for practical implementation in integrated devices. This work establishes a versatile approach for strain-mediated domain engineering that could be extended to a wide range of ferroelectric systems, providing new opportunities for memory, sensing, and photonic applications where precise control of polarization states is essential.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Roadmap for transforming heterogeneous catalysis with artificial intelligence

Artificial intelligence (AI) is poised to transform heterogeneous catalysis, opening avenues for catalytic materials discovery. By uncovering intricate patterns in high-dimensional data, AI has been reshaping our pursuit of sustainable catalytic processes across the energy, environmental and chemical sectors. This promise, however, hinges on overcoming fundamental barriers, including limitations in data availability and quality, challenges in the generalizability and interpretability of data-augmented decisions, and the persistent gap between in silico predictions and experiments. Furthermore, we outline a forward-looking roadmap for deeply integrating AI into heterogeneous catalysis with an AI-ready data ecosystem, multimodal foundation models, and ultimately autonomous laboratories to accelerate the development of next-generation catalytic technologies via AI-empowered human–machine collaboration.

Computational methods↗
DOE OSTI2025

Suppressing Ordering in Equiatomic Fe-Co via Laser Powder Bed Fusion

Neutron and electron diffraction was employed to evaluate the effectiveness of thermal management strategies in suppressing the formation of the equilibrium-ordered B2 (CsCl) phase in equiatomic binary Fe-Co specimens fabricated by laser powder bed fusion additive manufacturing. Specimens with a tensile dogbone geometry were fabricated using various combinations of process parameters (laser power and raster speed) and thermal management strategies (no support struts, struts only in the top gauge section, and struts throughout the gauge section). Diffraction results demonstrate that the rapid solidification during PBF-L effectively minimized B2 formation, with laser power and effective scan velocity having no significant impact on the degree of ordering. Furthermore, the inclusion of support struts in the top grip region had no perceivable impact on ordering, whereas specimens with support struts in the gauge region exhibited no detectable ordering. Results are discussed in the context of thermal finite element analysis predictions.

Laser Material Processing↗
DOE OSTI2025

MXenoids: Generalization of MXene-Inspired Covalent Surface Modifications Across Two-Dimensional Materials

The ability to perform versatile covalent surface modifications in two-dimensional (2D) inorganic materials marks a significant advance in the functionalization of this broad family of materials. One particularly successful example of 2D materials with chemically modifiable surfaces are 2D transition metal carbides and nitrides (MXenes). MXenes' strong in-plane metal-carbon bonds and labile surface metal-halide bonds create altogether unprecedented opportunities for versatile postsynthetic modifications and assembling complex materials, including various organic-inorganic hybrids. Here, we demonstrate the general applicability of this surface modification strategy to non-MXene halide-terminated 2D materials, termed MXenoids. These surface modifications enable compositional and electronic structure engineering, introduce chiral hybrid organic-inorganic structures, and photoluminescence ranging from near-IR to blue. This study highlights the avenue of surface chemistry-driven materials design, enhancing the functional capabilities of 2D materials.

Zhou, Chenkun [University of Chicago, IL (United S↗
DOE OSTI2026

Role of Si substitution in modulating the coercivity and magnetic anisotropy in Fe3CoB2 nanocrystallites

In this work, we report the impact of Si substitution on the structural and magnetic properties of Fe3CoB2 nanocrystallites as a rare-earth-free hard-magnet candidate. X-ray diffraction confirmed the formation of the tetragonal phase with an average crystallite size of ∼40 nm, while the transmission electron microscopy image revealed nanosized crystallites embedded in an amorphous matrix. Room-temperature Mössbauer spectra exhibited two sextets and two doublets, indicating magnetically ordered Fe sites in the tetragonal phase along with high-spin paramagnetic FeIII species in disordered regions. ZFC–FC magnetization curves displayed field-dependent blocking behavior, consistent with paramagnetic Fe species. Singular point detection measurements revealed a high anisotropy field of ∼10.7 kOe in the pristine Fe3CoB2, and systematically decreased with Si substitution. Magnetization measurements revealed a monotonic decrease in saturation magnetization with Si content, while coercivity was observed to increase, likely due to microstructural refinement. These results establish Fe3CoB2 as a rare-earth-free material with strong magnetic anisotropy, ideal for hard magnets.

Abbas, Hur [Department of Physics, University of T↗
DOE OSTI2025

Outflow Boundary Conditions for Turbine-Integrated Rotating Detonation Combustors

This study examines outflow boundary conditions (BCs) in computational fluid dynamics (CFD) simulations of a transition duct with and without guide vanes that converts supersonic flow exiting a rotating detonation combustor (RDC) to subsonic flow to drive a turbine. Since the flow exiting the transition duct has swirling shock waves with significant spatial and temporal variations in pressure, temperature, and Mach number, imposing proper BCs poses a challenge. To ensure all swirling shock waves exit the transition duct without creating non-physical reflected waves at its outlet, this study examined three outflow BCs: (1) the average pressure imposed at the duct’s outlet, (2) a nonreflecting BC (NRBC) with a specified average pressure imposed at the duct’s outlet, (3) the average pressure imposed at the outlet of an extension duct made up of a buffer layer and a sponge layer. This study is based on the three-dimensional, unsteady density-weighted-ensemble-averaged continuity, Navier–Stokes, and energy equations for a thermally perfect gas closed by the realizable k–ε model and “enhanced” wall functions. The results obtained show that imposing an average pressure at the transition duct’s outlet produces spurious waves that degrade the physical meaningfulness of the solution. When the NRBC was applied, swirling shock waves exited the duct’s outlet without creating spurious waves. However, its usage requires the gas to be thermally, as well as calorically, perfect, which this study shows could be a concern. By imposing the average pressure at the outlet of an extension duct, the gas does not need to be calorically perfect. The results obtained show the effects of the sponge layer’s length and coarsening ratio on damping nonuniformities in non-physical reflected waves to ensure the flow exiting the transition duct’s outlet can do so as if there are no boundaries present and has the desired average pressure—even though the BC is applied at the extension duct’s outlet.

gas turbines↗
DOE OSTI2025

Variations in GARS powder microstructure as a function of powder chemistry and particle size

The properties of metal produced through powder metallurgy depends on the feedstock used. Powders produced via gas atomization reaction synthesis (GARS) are used to produce oxide dispersion strengthened alloys. The desired powder size range can vary for each consolidation technique. However, powder microstructure also can vary with powder particle size, which in turn can impact the microstructure and properties of the consolidated parts. In this study, GARS powders are characterized via inductively coupled plasma mass spectroscopy, inert gas fusion, and high-resolution x-ray diffraction to determine variations in elemental and phase compositions. Transmission electron microscopy was used to understand microstructure variations as a function of chemistry and size. Across the three batches tested intermetallic content was 0.73–1.35 wt% in the 0-20 μm powder batch and increased to 2.46–3.80 wt% in the coarse 45-106 μm batch. Across all batches, volume percent of surface oxidation decreased with powder diameter, with volume percents within the range of 0.75–1.2 % across 10 μm powder particles, and below 0.4 % across coarse powder particles approximately 100 μm in diameter. These observations were supported by inert gas fusion measurements. However, the oxide layer was thicker in coarse powder particles due to a slower cooling rate. Increasing oxygen content in atomization gas to 2000 ppm and adding yttrium increased both the surface oxidation content and yttrium intermetallic content. Lastly, intermetallic phases within the powder coarsened with powder size. Intermetallic morphology changed from fine spherical intermetallic and columnar dendritic growth to a cellular structure with finer spherical intermetallic, to coarse irregular intermetallic and intermetallic along grain boundaries as a result of slower cooling rate and solidification rate in coarse powder particles. Furthermore, the addition of zirconium does not appear to significantly change intermetallic morphology, but the composition changed from a Y-Fe rich intermetallic to a Y-Zr-Fe intermetallic.

42 ENGINEERING↗
DOE OSTI2026

Cyclodextrin-Derived Porous Liquids Enabled by In Situ Solvation Shell Formation

Porous liquids (PLs) represent a unique platform for molecular separations by combining permanent porosity with liquid-phase mobility. However, it remains a formidable challenge to construct and stabilize PLs with sub-5 Å pores using readily available porous host and liquid media. Here, we report the construction of cyclodextrin (CD)-derived PLs enabled by in situ solvation shell formation. The acid–base neutralization reaction between CD and an organic base was leveraged to generate a thin ionic solvation shell around the CD host, effectively liquefying CD and preventing its segregation in the liquid base medium while preserving accessible molecular-scale cavities. Spectroscopic analysis, neutron scattering, density functional theory calculations, and molecular dynamics simulations collectively confirm the structural evolution and existence of abundant internal porosity in PLs. The unique architectures of CD-derived PLs enable highly selective encapsulation of fluorinated alkanes and significantly enhanced uptake of inert gases. This facile and generalizable strategy enables construction of high-quality PLs with engineered ultramicroporosity to facilitate molecular separations.

Cavities↗
DOE OSTI2025

Barium ion sensing with IPG K + molecular probes

Fluorophores covalently bound to azacrown ether ionophores can be assembled into sensitive turn-on chemosensors. The size specificity and electron-rich nature of the ionophore's binding domain contribute to both selectivity and strong turn-on fluorescence sensing by various mechanisms when properly constructed. Aza-18-crown-6 ethers are quite selective for binding to K + and Ba 2+ , yet the more electron-withdrawing dicationic nature of barium imposes a larger electronic effect on turn-on fluorescent sensors. Barium chemosensors can be important for measuring soluble Ba 2+ in drinking water and have gained recent attention for their potential to enhance the detection of rare events in xenon decay. Here we quantify the capability of three chemosensors, marketed for biologically useful K + sensing, as effective probes for Ba 2+ ions. Here, we present measurements from bulk spectrofluorometry to characterize the system in aqueous solutions and demonstrate the usefulness of these species for low-background single-ion fluorescence microscopy, revealing new candidates for Ba 2+ sensing.

Miller, R. L. [Department of Chemistry and Biochem↗
DOE OSTI2026

Generation of Rare Earth Metals from Rare Earth Oxide Using Microwave Plasmas

The overarching goal of the proposed project is to develop a simple, energy-saving, high-selectivity technology for efficiently converting rare-earth oxides (REOs) to rare-earth metals (RE-metals) using microwave plasma under low temperature and inexpensive H 2 and N 2 . The project was managed and led by Dr. Maohong Fan at the University of Wyoming. The collaborating institutions include Ames Lab and Colorado School of Mines. The industrial collaboration entity is Eutectix, LLC. The use of hydrogen to reduce rare earth oxides has many advantages, as it is renewable and does not produce harmful emissions during metal production. Also, it avoids the use of carbon and the emission of CO 2 . Nd 2 O 3 treated with hydrogen plasma shows new peaks alongside those of Nd 2 O 3 . Some of these peaks are close to (28.4, 29.4, 30.5, 32.3, 36.6, 42.1, 48.9, 50.08, 55.1, 59.05, 59.64, 60.68, 62.5, 63.25), which may be related to elemental Nd.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Highly Crystalline and Porous Borocarbonitrides as Metal‐Free Catalysts for Boosted N‐Heterocycle Dehydrogenation

Safe and efficient hydrogen storage is pivotal for enabling a clean hydrogen economy. Liquid organic hydrogen carriers (LOHCs) offer a practical solution, but their deployment is hindered by the lack of highly active and economical dehydrogenation catalysts. In this work, we report a metal‐free catalyst design that overcomes the long‐standing trade‐off between crystallinity and surface area in two‐dimensional frameworks for highly efficient dehydrogenation of LOHCs. A flux‐assisted reconstruction strategy transforms amorphous borocarbonitrides (AM‐BCN) into highly crystalline, defect‐rich BCN nanosheets (C‐BCN) with large surface area and accessible porosity, as confirmed by complementary spectroscopic, x‐ray, and neutron analyses. C‐BCN catalyzes the acceptor‐less dehydrogenation of aza‐fused LOHCs with quantitative hydrogen release under mild conditions, outperforming AM‐BCN and previously reported metal‐free scaffolds. Mechanistic insights from x‐ray, neutron scattering, and theoretical calculations identify open C‐B‐N and N‐B‐N defect motifs as the primary active sites. This work establishes a generalizable strategy to engineer crystalline, porous, defect‐rich two‐dimensional lattices and demonstrates a highly active metal‐free platform for LOHC dehydrogenation with high‐purity H 2 generation.

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

Interfacial Hydrophilicity Controls Mineral Transformation Outcomes for Enstatite and Amorphous MgSiO 3

Subsurface injection of carbon dioxide (CO 2 ) into mafic-ultramafic rocks for permanent storage via mineralization is being studied to reduce emissions. Here, we investigated the carbonation products of enstatite (MgSiO 3 ) to assess its efficiency in sequestering CO 2 for safe and permanent storage as carbonate minerals. This was accomplished by conducting variable temperature carbonation reactions with samples of differing crystallinities and surface chemistries. Reaction progress was monitored utilizing in situ X-ray diffraction, and the presence of carbonate products was confirmed using additional techniques, such as thermogravimetric analysis coupled with mass spectrometry and scanning electron microscopy with energy dispersive spectrometry. Our results show that crystalline enstatite produces small amounts of the anhydrous form of MgCO 3 (magnesite), while amorphous MgSiO 3 , which was used to simulate mafic glass, more readily converts to the hydrated/hydroxylated hydromagnesite [Mg 5 (CO 3 ) 4 (OH) 2 ·4H 2 O]. These results, supplemented with dynamic vapor sorption experiments, suggest that surface properties play a significant role in the pathway and degree of carbonation. These developments concerning the reactivity of CO 2 with reactive mafic phases will help further our understanding of the reactivity of these mafic-ultramafic minerals with implications for permanent carbon storage and other subsurface engineering scenarios involving reactive reservoirs.

basalt↗
DOE OSTI2025

Control Design and EMT Simulation Toward the Restoration of Faulted Wind-Dominant Grids

Present power engineers have been challenged to employ electromagnetic transient (EMT) simulations to study the restoration of wind-dominant grids. This paper addresses this hurdle by developing strategies to: (i) reliably control the dc-link voltage of grid-forming wind turbines with dc-coupled batteries, (ii) tune controllers to stably interconnect wind power plants into a grid under recovery, and (iii) autonomously make restoration decisions if transmission faults occur during restoration. These contributions are assessed via EMT simulations of wind-dominant versions of the WSCC 9-bus grid and a 22-bus power system. Furthermore, this paper is significant to address recommendations by the North American Electric Reliability Corporation.

17 WIND ENERGY↗
DOE OSTI2025

Dynamic security assessment of systems powered only by grid-forming power plants with uncertain dispatch using polynomial vectors

A modern challenge in power engineering is to perform the dynamic security assessment (DSA) of grids that are 100% powered by inverter-based resources (IBRs). Addressing this challenge is difficult because: (i) the dispatch of IBRs can be uncertain as a result of the variability of renewable resources and (ii) they have hard current control limits that cannot be neglected, contrasting synchronous machines. To address this problem, this paper sets forth a framework to conduct DSA of bulk power systems that are 100% powered by grid-forming IBRs. Furthermore, the framework considers that IBR operational conditions are unknown but bounded by a zonotope which is also expressed as a polynomial vector for uncertainty propagation via Dormand–Prince integration. The framework is applied to modified versions of the WSCC 9-bus and IEEE 39-bus grids.

14 SOLAR ENERGY↗
DOE OSTI2025

Selective semihydrogenation of acetylene in ethylene using defect-rich boron nitride catalyst from flux reconstruction

Efficient removal of trace acetylene from ethylene streams is essential for producing polymer-grade ethylene, yet achieving highly selective semihydrogenation without over-hydrogenation remains a long-standing challenge. A key barrier is the lack of a simple, low-cost catalyst that can activate hydrogen effectively while preventing ethylene from reacting further. Here we show that defect-rich boron nitride, prepared through a straightforward flux reconstruction method, serves as a highly selective and metal-free catalyst for acetylene semihydrogenation. The catalyst contains abundant open boron and nitrogen sites that enable efficient hydrogen activation and rapid release of ethylene, thereby avoiding over-hydrogenation. Experiments combined with isotope labeling and theoretical analysis reveal that these defects lower the energy barrier for hydrogen activation while accelerating product desorption. Our findings demonstrate a scalable strategy for defect engineering in boron nitride and highlight its potential as a robust, sustainable alternative to metal-based catalysts in industrial ethylene purification.

Wang, Tao [Oak Ridge National Laboratory (ORNL), O↗
DOE OSTI2026

High-Torque Heavy-Rare-Earth-Free Electric Motor Thermal Management

This project is part of a multi-lab Next-Generation Reliable Electric Drive Systems for Medium and Heavy-Duty Vehicles (NEXT-DRIVE) project led by Oak Ridge National Laboratory (ORNL), and including NREL, Sandia National Laboratories (SNL), and Ames Laboratory that leverages research expertise and facilities of these national labs to develop tools and approaches for reducing the design and development time of new electric drive technologies for medium and heavy-duty vehicles (MHDVs) and their associated costs while increasing reliability and asset utilization. The Next-Drive project aligns with the DOE's goals by introducing high-fidelity multi-physics and AI/ML-based modeling to design low-cost, highly reliable, and longer-lifetime drivetrains, aiming to achieve 25 years of progress in 5 years. The efforts of this project will focus on NEXT-DRIVE Task 4 (led by ORNL, NREL, and AMES) - developing high-fidelity modeling framework and identifying technologies enabling heavy-rare-earth-free electric motors for medium- and heavy-duty vehicles to achieve 1 million miles of operation. Contrary to conventional approaches that optimize the motor for power density, the focus will be to identify motor designs that achieve the best trade-off between motor power density and durable operation. NREL tasks include development of high-fidelity motor thermal models incorporating rotor windage losses and identification, evaluation and measurement of motor interface materials in key thermal pathways. The poster summarizes NREL's accomplishments for the first half of FY 2025 and outlines future plans.

33 ADVANCED PROPULSION SYSTEMS↗