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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Complex orders and chirality in the classical Kitaev-Γ model

It is well recognized that the low-energy physics of many Kitaev materials is governed by two dominant energy scales, the Ising-type Kitaev coupling 𝐾 and the symmetric off-diagonal Γ coupling. An understanding of the interplay between these two scales is therefore the natural starting point toward a quantitative description that includes subdominant perturbations that are inevitably present in real materials. This study focuses on the classical 𝐾−Γ model on the honeycomb lattice, with a specific emphasis on the region 𝐾< 0 and Γ > 0 , which is the most relevant for the available materials and which remains enigmatic in both quantum and classical limits, despite much effort. We employ large-scale Monte Carlo simulations on specially designed finite-size clusters and unravel the presence of a complex multisublattice magnetic order in a wide region of the phase diagram, whose structure is characterized in detail. We show that this order can be quantified in terms of a coarse-grained scalar-chirality order, featuring a counterrotating modulation on the two spin sublattices. Here, we also provide a comparison to previous studies and discuss the impact of quantum fluctuations on the phase diagram.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

A butterfly-shaped acceptor with rigid skeleton and unique assembly enables both efficient organic photovoltaics and high-speed organic photodetectors

ABSTRACT It remains challenging to design efficient bifunctional semiconductor materials in organic photovoltaic and photodetector devices. Here, we report a butterfly-shaped molecule, named WD-6, which exhibits low energy disorder and small reorganization energy due to its enhanced molecular rigidity and unique assembly with strong intermolecular interaction. The binary photovoltaic device based on PM6:WD-6 achieved an efficiency of 18.41%. Notably, an efficiency of 19.42% was achieved for the ternary device based on PM6:BTP-eC9:WD-6. Moreover, the photodetection device based on WD-6 demonstrated an ultrafast response speed (205 ns response time at λ of 820 nm) and a high cutoff frequency of −3 dB (2.45 MHz), surpassing the values of most commercial Si photodiodes. Based on these findings, we showcased an application of the WD-6-based photodetection device in high-speed optical communication. These results offer valuable insights into the design of organic semiconductor materials capable of simultaneously exhibiting high photovoltaic and photodetective performance.

Science & Technology - Other Topics↗
DOE OSTI2026

Best Practices for Resilience Hub Development and Management

The Carbon League and its community partners in East St. Louis, Illinois, have identified five facilities to serve as resilience hubs. These hubs are intended to support the local community through a range of services and resources during blue-sky (everyday), gray-sky (pre-event), and black-sky (emergency) conditions. Transforming these facilities into fully functional resilience hubs requires a broad operational improvement and programmatic planning roadmap. This memo outlines best practices to guide the development of these resilience hubs in East St. Louis, including recommendations for infrastructure services; safety and physical protection; community services; operational protocols; and a phased implementation strategy aligned with realistic funding and capacity constraints. Infrastructure recommendations include strengthening electric power, communications, water, sanitation, and transportation/logistics capabilities, all of which are essential for hubs that may serve as cooling and warming centers, distribution points, and information hubs during emergencies. Safety recommendations focus on accessibility, emergency action planning, indoor air quality, and secure storage of critical equipment. A phased roadmap provides guidance from immediate, low-cost readiness actions to long-term optimization and community integration. Performance metrics and maintenance protocols ensure continuous improvement and operational readiness. This guidance draws on best practices that can be used to support the development of resilient, community-centered hubs capable of enhancing public safety, health, and well-being during everyday operations and emergencies alike.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2026

Process-level cost analysis of hybrid manufacturing pathways for aerospace structural components

Hybrid manufacturing is a promising route for producing complex aerospace components, yet systematic cost benchmarking across multiple additive-subtractive pathways remains limited. This study presents a comprehensive process-based cost analysis of seven hybrid manufacturing routes, including laser powder bed fusion (L-PBF), powder- and wire-directed energy deposition (DED), wire arc additive manufacturing (WAAM), additive friction stir deposition (AFSD), metal binder jetting (MBJ), and agility forging, followed by scanning and finish machining. Parametric cost models incorporating direct material, labor, and energy costs were developed. L-PBF results are discussed in detail for a pickle fork component and directly compared with commercial pricing. Across all hybrid routes, labor emerged as the dominant cost driver, contributing more than 70% of total manufacturing cost in some cases. AFSD exhibited the lowest cost for aluminum components, with MBJ being its 316 L stainless steel counterpart, after accounting for geometric scaling. Benchmarking against industrial quotes suggests that hybrid manufacturing can achieve cost levels comparable to those of commercial services, although labor-intensive processes exhibit greater deviation. The analysis highlights automation of material handling, setup, and supervision as key opportunities for improving economic competitiveness. Overall, the proposed framework provides a quantitative basis for evaluating and optimizing hybrid manufacturing pathways for aerospace applications.

Baruah, Sweta [ORNL] (ORCID:0009000174256207)↗
DOE OSTI2025

Ultrafast low-temperature metal–insulator interface phonon dynamics and heat transport in a Pt/Gd 3 Fe 5 O 12 heterostructure

Interfacial thermal and acoustic phenomena have an important role in quantum science and technology, including in spintronic and spincaloritronic materials and devices. Simultaneous measurements of the low-temperature thermal and acoustic properties of a metal/insulator heterostructure reveal distinct dynamics in the characteristic phonon frequency ranges of acoustic and thermal transport. The measurements probed a heterostructure consisting of a thin film of Pt on the ferrimagnetic insulator gadolinium iron garnet (Gd 3 Fe 5 O 12 , GdIG) grown epitaxially on a gadolinium gallium garnet substrate. Ultrafast structural dynamics within the Pt layer were tracked using time-resolved ultrafast x-ray diffraction and analyzed to probe interfacial acoustic and thermal properties. The rapid heating of the Pt layer by a 400 nm wavelength femtosecond-duration optical pulse produced transient structural changes that provided the stimulus for these measurements. Rapid heating produced a broadband acoustic pulse that was partially reflected by the Pt/GdIG interface. Temporal frequencies up to 740 GHz, corresponding to angular frequencies of several THz, were detected in a wavelet analysis of the acoustic oscillations of the strain in the Pt layer. The structural results were analyzed to determine (i) the acoustic damping coefficient and phonon mean free path in Pt at frequencies of hundreds of GHz and (ii) the Grüneisen anharmonicity parameter. The thermal conductance of the Pt/GdIG interface was tracked using the slower, tens-of-picosecond-scale, dynamics of the initial cooling of the heated Pt layer. Analysis using a model based on the Boltzmann transport equation shows that the phonon transmission is lower at the phonon frequencies relevant to thermal transport than for subterahertz regime acoustics.

Acoustic phenomena↗
DOE OSTI2025

Multireference diffusion Monte Carlo reaches 2D materials

Abstract Quantum confinement in 2D materials strongly enhances electronic correlation effects. Therefore, predicting the properties of these unique materials, with both a high level of accuracy and computational efficiency, without relying on adjustable parameters or functionals, remains an outstanding theoretical challenge. The majority of theoretical studies are based on the approximations of density functional theory (DFT). The reliability of DFT predictions are heavily dependent on the choice of an approximated exchange-correlation functional. Here, we estimate the magnitude of impact of correlation on the total energy for the quintessential 2D material, graphene, by performing and comparing state-of-the-art selected CI and quantum Monte Carlo extrapolated calculations for a single unit cell at the$$\Gamma$$point. We demonstrate that Self-Healing Diffusion Monte Carlo (SHDMC) obtains a very compact, but high-quality wavefunction for this system that lacks the strong basis set dependence displayed by state of the art quantum chemistry methods. The SHDMC wavefunction is of higher quality compared to that obtained from sCI, in the same orbital basis, while being$$\sim$$ 1000 times smaller in terms of determinant count compared to sCI. We also demonstrate that extrapolating SHDMC results to the infinite determinant limit compares extremely well with complete basis set extrapolated sCI. Our work paves the way for future validation of SHDMC applied to challenging 2D materials.

Science & Technology - Other Topics↗
DOE OSTI2023

Synthesis of Ultra‐Incompressible and Recoverable Carbon Nitrides Featuring CN 4 Tetrahedra

Abstract Carbon nitrides featuring three‐dimensional frameworks of CN 4 tetrahedra are one of the great aspirations of materials science, expected to have a hardness greater than or comparable to diamond. After more than three decades of efforts to synthesize them, no unambiguous evidence of their existence has been delivered. Here, the high‐pressure high‐temperature synthesis of three carbon–nitrogen compounds,tI14‐C 3 N 4 ,hP126‐C 3 N 4 , andtI24‐CN 2 , in laser‐heated diamond anvil cells, is reported. Their structures are solved and refined using synchrotron single‐crystal X‐ray diffraction. Physical properties investigations show that these strongly covalently bonded materials, ultra‐incompressible and superhard, also possess high energy density, piezoelectric, and photoluminescence properties. The novel carbon nitrides are unique among high‐pressure materials, as being produced above 100 GPa they are recoverable in air at ambient conditions.

Chemistry↗
DOE OSTI2025

High-throughput micro-scale bandgap mapping for perovskite-inspired materials with complex composition space

Abstract To realize the full promise of high-throughput experimental workflows, the rate of sample synthesis must be matched by that of characterization. Of growing interest are contactless optical techniques that can rapidly measure material homogeneity and properties. Here, we present a hyperspectral imaging method to measure local optical bandgap distributions within samples, utilizing spatially-resolved reflectance spectra coupled with automated data analysis. We collect approximately one million optical bandgap data across the compositional space of Cs 3 (Bi x Sb 1-x ) 2 (Br y I 1-y ) 9 perovskite-inspired materials. Our results show non-monotonic bandgap variations (i.e., bandgap bowing) along six composition gradient sequences, in addition to identifying samples with multiple bandgaps in statistics. High-throughput transient absorption spectroscopy reveals that within these compositions, the depletion of the ground state carriers to excited states occurred at discrete energy levels with independent carrier dynamics, consistent with the bandgap observation and indicative of phase separation. This work demonstrates the potential for rapid optical measurements to assess material quality and homogeneity in a high-throughput experimental setting, supporting screening and recipe optimization of optoelectronic material candidates with desired carrier dynamics and optical properties.

Science & Technology - Other Topics↗
DOE OSTI2023

Predicting microstructurally sensitive fatigue‐crack path in WE43 magnesium using high‐fidelity numerical modeling and three‐dimensional experimental characterization

Abstract Microstructurally small fatigue‐crack growth in polycrystalline materials is highly three‐dimensional due to sensitivity to local microstructural features (e.g., grains). One requirement for modeling microstructurally sensitive crack propagation is establishing the criteria that govern crack evolution, including crack deflection. Here, a high‐fidelity finite‐element modeling framework is used to assess the performance and validity of various crack‐growth criteria, including slip‐based metrics (e.g., fatigue‐indicator parameters), as potential criteria for predicting three‐dimensional crack paths in polycrystalline materials. The modeling framework represents cracks as geometrically explicit discontinuities and involves voxel‐based remeshing, mesh‐gradation control, and a crystal‐plasticity constitutive model. The predictions are compared to experimental measurements of WE43 magnesium samples subject to fatigue loading, for which three‐dimensional grain structures and fatigue‐crack surfaces were measured post‐mortem using near‐field high‐energy x‐ray diffraction microscopy and x‐ray computed tomography. Findings from this work are expected to improve the predictive capabilities of simulations involving microstructurally small fatigue‐crack growth in polycrystalline materials.

Engineering↗
DOE OSTI2026

Nuclear Security Risks for HALEU Fuels

There is growing interest in high-assay low-enriched uranium (HALEU) for use in advanced nuclear reactors as a high-energy fuel source. The primary objectives of this report are to identify the security risks that directly result from HALEU and to identify the gaps and challenges it presents from a theft and sabotage perspective. This study focuses on HALEU security risks for the front end of the fuel cycle and includes a review of the supply chain, fuel fabrication, and transport for terrestrial reactors.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2023

Long‐Life Lithium‐Metal Batteries with an Ultra‐High‐Nickel Cathode and Electrolytes with Bi‐Anion Activity

Abstract Anion chemistry in electrolytes can greatly dictate the nature and quality of passivation layers on both cathode and anode surfaces. This will be more significant when it comes to highly reactive Li‐metal anode and aggressive high‐nickel cathodes. Herein, a competitive bi‐anion activity is found in electrolytes with the co‐existence of two anions, which leads to a controlled Li‐salt decomposition kinetics and entirely favorable interphasial chemistry on both Li‐metal anode and ultrahigh‐nickel cathode. The proposed bi‐anion localized high‐concentration electrolytes are demonstrated to exhibit superior electrochemical compatibility toward Li metal and long‐term cycling stabilities under both 4.4 and 4.6 V in Li‐metal batteries with ultrahigh‐nickel cathode. This study sheds fresh light on dendrite‐free Li‐metal anodes and provides guidance to achieve high‐energy‐density batteries.

Chemistry↗
DOE OSTI2026

Imaging a terahertz superfluid plasmon in a two-dimensional superconductor

The superconducting gap defines the fundamental energy scale for the emergence of dissipationless transport and collective phenomena in a superconductor. In layered high-temperature cuprate superconductors, in which the Cooper pairs are confined to weakly coupled two-dimensional (2D) copper–oxygen (CuO 2 ) planes, terahertz (THz) spectroscopy at subgap millielectronvolt (meV) energies has provided crucial insights into the collective superfluid response perpendicular to the superconducting layers. However, within the CuO 2 planes, the collective superfluid response manifests as plasmonic charge oscillations at energies far exceeding the superconducting gap, obscured by strong dissipation. Here, in this study, we present spectroscopic evidence of a below-gap, 2D superfluid plasmon in few-layer Bi 2 Sr 2 CaCu 2 O 8+x and spatially resolve its deeply subdiffractive THz electrodynamics. By placing the superconductor in the near field of a spintronic THz emitter, we reveal this distinct resonance—absent in bulk samples and observed only in the superconducting phase—and determine its plasmonic nature by mapping the geometric anisotropy and dispersion. Crucially, these measurements offer a direct view of the momentum-dependent and frequency-dependent superconducting transition in two dimensions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Field-tailoring quantum materials via magneto-synthesis: metastable metallic and magnetically suppressed phases in a trimer iridate

We demonstrate that applying modest magnetic fields (< 0.1 T) during high-temperature crystal growth can profoundly alter the structure and ground state of a spin-orbit-coupled, antiferromagnetic trimer lattice. Using BaIrO₃ as a model system, whose ground state is intricately dictated by the trimer lattice, we show that magneto-synthesis , a field-assisted synthesis approach, stabilizes a structurally compressed, metastable metallic and magnetically suppressed phases inaccessible via conventional methods. These effects include a 0.85% reduction in unit cell, 4-order-of-magnitude decrease in resistivity, a 10-fold enhancement of the Sommerfeld coefficient, and the collapse of long-range magnetic order -- all intrinsic and bulk in origin. First-principles calculations confirm that the field-stabilized structure lies substantially above the ground state in energy, highlighting its metastable character. These large, coherent and correlated changes across multiple bulk properties, unlike those caused by dilute impurities, defects or off-stoichiometry, point to an intrinsic field-induced mechanism. The findings establish magneto-synthesis as a powerful new pathway for accessing non-equilibrium quantum phases in strongly correlated materials.

magneto-synthesis↗
DOE OSTI2026

Evaluating Fracture Behavior of Bioinspired Alumina-YSZ Composites through Static and Dynamic Mechanical Testing

Ceramic materials are known for their high hardness and strength but are limited by low toughness and sudden failure. Inspired by the microstructure of dental enamel, which features undulating rods that promote crack deflection and energy absorption, architected specimens were designed and manufactured. A bespoke ball-on-ring (BoR) testing apparatus measured the static biaxial rupture strength of these bioinspired materials. Additionally, impact testing with spherical steel projectiles assessed their behavior under dynamic conditions. Monolithic alumina specimens were compared to architected alumina reinforced with yttria-stabilized zirconia (YSZ) rods produced via direct ink write 3D printing. BoR tests revealed that monolithic alumina had a Weibull modulus of 10.53 and a characteristic strength of 372.3 MPa, while the composite specimens showed a Weibull modulus of 5.46 and a characteristic strength of 213.3 MPa. Although the composite failed at lower stresses and projectile velocities, it exhibited notable crack deflection and fracture resistance, with cracks being effectively interrupted by the rod inclusions. The composite specimens also resulted in fewer and larger fragments upon impact. Finite element simulations confirmed the effectiveness of the rod structures in enhancing fracture resistance.

Bioinspired materials↗
DOE OSTI2023

Nonlinear Loss Engineering in Near‐Zero‐Index Bulk Materials

Transparent conducting oxides (TCOs) show unprecedented optical nonlinearities in the near infrared wavelength range, where the real part of their linear refractive index approaches zero. More specifically, the Kerr nonlinearities of these materials have sparked widespread attention due to their magnitude and speed. However, due to the absorptive nature of these nonlinear processes, it is of fundamental interest to further investigate the imaginary component of the nonlinear index. The present work studies the nonlinear optical absorption properties of aluminium‐doped zinc oxide (AZO) thin films in their near‐zero‐index (NZI) spectral window. It is found that the imaginary part of the refractive index is reduced under optical excitation such that the field penetration depth more than doubles. An optically induced shift of the NZI bandwidth of ≈120 nm for a pump intensity of 1.3 TW cm −2 is also demonstrated. Looking into the optically induced spectral redistribution of the probe signal, local net gain is recorded, which is ascribed to a nonlinear adiabatic energy transfer. The present study adds key information about the fundamental interplay between real and imaginary nonlinear indices in NZI media, while advancing parametric amplification as viable direction for loss compensation.

36 MATERIALS SCIENCE↗
DOE OSTI2026

RADAI: A Large-Scale Realistic Dataset for Radiation Detection Algorithm Development

Open, realistic datasets are essential for developing and benchmarking radiation detection algorithms, yet they remain scarce. The Radiological Anomaly Detection and Identification (RADAI) project was develop to create datasets that meet the training and testing needs for sophisticated radiation detection algorithms. The RADAI dataset is a large-scale synthetic resource that integrates high-fidelity Monte Carlo simulations with realistic urban scenarios to capture both background variability and source signatures. RADAI models construction-material NORM, people and vehicles, urban clutter, and dynamic environmental effects such as cosmic-ray and rain-induced transients, and they provide list-mode detector data with motion and response modeling suitable for algorithm training and evaluation. The RADAI project resulted in three publicly-released complementary datasets together with an online scoring portal for standardized performance assessment and an open software toolkit that supports data access, augmentation, model development, and evaluation. These resources enable reproducible comparisons across methods and promote rigorous studies at the scale required by contemporary machine learning. By grounding algorithm development in realistic, well-documented conditions, RADAI supports progress toward more robust detection, identification, and localization in complex urban environments.

Ghawaly, James M. [Division of Computer Science an↗
DOE OSTI2025

Robust Spectral Anomaly Detection in EELS Spectral Images via 3D Convolutional Variational Autoencoders

Abstract A 3D Convolutional Variational Autoencoder (3D‐CVAE) is introduced for automated anomaly detection in electron energy‐loss spectroscopy spectrum imaging (EELS‐SI) data. This approach leverages the full 3D structure of EELS‐SI data to detect subtle spectral anomalies while preserving both spatial and spectral correlations across the datacube. By employing cross‐entropy loss and training on bulk spectra, the model learns to reconstruct bulk features characteristic of the defect‐free material. In exploring methods for anomaly detection, both the 3D‐CVAE approach and principal component analysis (PCA) are evaluated, testing their performance using FeL‐edge ΔEpeak shifts designed to simulate material defects. These results show that 3D‐CVAE achieves superior anomaly detection and maintains consistent performance across various shift magnitudes. The method demonstrates clear bimodal separation between bulk and anomalous spectra, enabling reliable classification. Further analysis verifies that lower‐dimensional representations are robust to anomalies in the data. While performance advantages over PCA diminish with decreasing anomaly concentration, our method maintains high reconstruction quality even in challenging, noise‐dominated spectral regions. This approach provides a robust framework for unsupervised automated detection of spectral anomalies in EELS‐SI data, particularly valuable for analyzing complex material systems.

Chemistry↗
DOE OSTI2025

Erosion of high-Z refractory coatings for helicon plasma source window

Proto-MPEX (Materials Plasma Exposure eXperiment), a linear plasma device (LPD), using a high power radio frequency (RF) (⩾100 kW, 13.56 MHz) helicon plasma source, has suffered RF sheath-induced window erosion. The sputtered impurities from the window surface transport toward the downstream target affecting plasma-material interaction studies. The rectified sheath voltage formed was high enough to cause window erosion by light ions due to its low-Z components (e.g. Si 3 N 4 and AlN). Hence, we are proposing impurity mitigation strategies, which involve the application of a Faraday screen to lower the rectified sheath voltage and the application of high-Z refractory coatings on the existing window plasma-facing surface. In this work, we report the erosion of two different coatings, i.e., tantalum oxide (Ta 2 O 5 ) and hafnium oxide (HfO 2 ) on a silicon nitride (Si 3 N 4 ) window material under conditions of low-energy deuterium (D) ion impact, well below the Ta 2 O 5 sputtering energy threshold (i.e. 250 eV). The test samples were RF-biased and exposed to a high D-ion fluence (∼10 26 m −2 ) in Plasma Interaction with Surface Component Experimental Station (PISCES-A) LPD. The experimentally measured sputtering yields of the high-Z refractory coatings below the sputtering energy threshold of Ta 2 O 5 indicate an increased erosion due to the plasma impurities, especially due to oxygen. Improving the vacuum level could reduce the oxygen impurities and increase the lifespan of the coated helicon window for plasma operation. Post-surface analysis indicates no preferential erosion of oxygen or enrichment of the high-Z surface component. This is likely due to an effective energy transfer from the impurity ion for sputtering of the high-Z component in the coating. With the reduced rectified sheath voltage at the window surface and improved vacuum conditions, the proposed high-Z refractory coatings offer a promising solution for reducing window erosion in future MPEX plasma operations at ORNL.

RF bias↗