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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 OSTI2026

Intramolecular redox-site interplay effect on organic electrode for fast-charging and wide-temperature-range sodium-ion batteries

Organic electrode materials (OEMs) hold great promise for sodium-ion batteries (SIBs) due to their exceptional structural tunability and sustainability. However, the development of OEMs with fast redox kinetics and robust structural integrity remains challenging, especially over a wide temperature range. Herein, we propose an effective strategy to address both sluggish redox kinetics and insufficient structural stability in OEMs by constructing an intramolecular redox-site interplay effect. This effect is demonstrated by two hexaazatrinaphthylene-carboxylate isomers, namely HATN-m-COONa and HATN-o-COONa. Systematic experimental and computational results jointly reveal the intramolecular redox-site interplay effect in HATN-o-COONa decreases the rigid π-π stacking interactions and minimizes the skeleton structural distortion, offering faster redox kinetics and enhanced structural integrity in HATN-o-COONa compared to HATN-m-COONa (without intramolecular redox-site interplay effect). Consequently, HATN-o-COONa exhibits superior rate performance (258 mA h g−1 at 10 A g−1) and enhanced cycle stability (93% after 1000 cycles at 5 A g−1) compared to HATN-m-COONa. More importantly, HATN-o-COONa demonstrates exceptional wide-temperature adaptability, ranging from -40 °C (315 mA h g−1 at 0.1 A g−1) to 60 oC (343 mAh g-1 at 5 A g-1). This work establishes a promising design rationale for developing fast-charging and wide-temperature adaptable OEMs for energy storage systems.

Gao, Yawei [ORNL] (ORCID:0000000225672853)↗
DOE OSTI2026

Polynomial range estimation as a troubled-cell indicator for high-order methods

Two troubled-cell indicators based on polynomial range estimation methods are used to flag cells that may violate positivity constraints. One method uses interval extension, and the second uses the range enclosure property of the Bernstein polynomial basis. Furthermore, both methods reduce compute time for the positivity preserver by limiting its application to a subset of cells. The Bernstein polynomial method remains effective as the problem dimensionality increases. Interval extension applied to the internal energy equation permits the use of the troubled-cell indicators for rational functions, though performance suffers compared to directly applying the indicators to polynomial functions.

42 ENGINEERING↗
DOE OSTI2024

Search for a standard model-like Higgs boson in the mass range between 70 and 110 GeV in the diphoton final state in proton-proton collisions at $\sqrt{s} = 13$ TeV

The results of a search for a standard model-like Higgs boson decaying into two photons in the mass range between 70 and 110 GeV are presented. The analysis uses the data set collected by the CMS experiment in proton-proton collisions at $\sqrt{s} = 13$ TeV corresponding to integrated luminosities of 36.3 fb -1 , 41.5 fb -1 and 54.4 fb -1 during the 2016, 2017, and 2018 LHC running periods, respectively. No significant excess over the background expectation is observed and 95% confidence level upper limits are set on the product of the cross section and branching fraction for decays of an additional Higgs boson into two photons. The maximum deviation with respect to the background is seen for a mass hypothesis of 95.4 GeV with a local (global) significance of 2.9 (1.3) standard deviations. The observed upper limit ranges from 15 to 73 fb.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2026

Long-range magnetic order and relaxor ferroelectricity in a hexagonal high-entropy ferrite

Multiferroics that combine ferroelectricity and magnetic order are attractive for electronic and spintronic technologies, yet chemical disorder that promotes relaxor ferroelectricity usually suppresses long-range magnetic order. Here, we report entropy-stabilized relaxor multiferroicity in epitaxial hexagonal (Tb0.2Dy0.2Ho0.2Lu0.2Yb0.2)FeO3 thin films. Structural, magnetic, dielectric, and synchrotron spectroscopic measurements show the coexistence of relaxor ferroelectricity and long-range ferromagnetic order. We find that improper ferroelectricity remains robust against A-site configurational disorder, while the Fe sublattice preserves magnetic exchange. This separation of the microscopic origins of the polar and magnetic responses enables chemically disordered multiferroicity. Our results establish entropy engineering in hexagonal ferrites as a route toward multifunctional oxide thin films and provide a general design strategy for high-entropy multiferroics.

Miertschin, Duncan [Baylor University]↗
DOE OSTI2024

Role of Short-Range Order on Diffusion Coefficients in the Li–Mg Alloy

Li–Mg alloys are important because of their beneficial role in fostering uniform plating and stripping of lithium in all-solid-state batteries. The alloy Li x Mg 1–x forms a solid solution on the BCC crystal structure when the lithium content is greater than x ≈ 0.3. The activation barriers of lithium and magnesium exchanges with a vacancy, crucial for substitutional diffusion, are predicted to be exceptionally low and almost identical, with negligible dependence on the alloy composition. The equilibrium vacancy concentration at room temperature is predicted to be very low, and it also remains almost constant with no dependence on Mg content in the alloy (for x Li ≥ 0.5). Nevertheless, both experiments and kinetic Monte Carlo simulations indicate that the tracer diffusion coefficients decrease by almost an order of magnitude with the addition of Mg to the alloy. In this contribution, the crucial role that chemical short-range order plays in affecting the diffusion coefficients is studied. Chemical short-range order is found to increase the effective activation barrier for lithium and magnesium diffusion by making successive atomic hops with vacancies correlated.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Absence of Long-Range Magnetic Ordering in a Trirutile High-Entropy Oxide (Mn 0.2 Fe 0.2 Co 0.2 Ni 0.2 Cu 0.2 )Ta 1.92 O 6–δ

Functionalities of solid-state materials are usually considered to be dependent on their crystal structures. The limited structural types observed in the emerging high-entropy oxides put constraints on the exploration of their physical properties and potential applications. Herein, we synthesized the first high-entropy oxide in a trirutile structure, (Mn 0.2 Fe 0.2 Co 0.2 Ni 0.2 Cu 0.2 )Ta 1.92 O 6–δ , and investigated its magnetism. The phase purity and high-entropy nature were confirmed by powder Xray diffraction and energy-dispersive spectroscopy, respectively. X-ray photoelectron spectroscopy indicated divalent Mn, Co, Ni, and Cu along with trivalent Fe. Magnetic property measurements showed antiferromagnetic coupling and potential short-range magnetic ordering below ~4 K. The temperature-dependent heat capacity data measured under zero and high magnetic fields confirmed the lack of long-range magnetic ordering and a possible low-temperature phonon excitation. The discovery of the first trirutile high-entropy oxide opens a new pathway for studying the relationship between the highly disordered atomic arrangement and magnetic interaction. Furthermore, it provides a new direction for exploring the functionalities of highentropy oxides.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Hierarchical Reinforcement Learning of a Short-Range Bond-Order Potential for Silica: Analytic Embedding of Coordination with Classical Efficiency

Reinforcement learning (RL) has recently emerged as a data-efficient strategy to parametrize short-range interatomic potentials. Building on our past RL optimization of pairwise silica models, we extend the framework to a bond-order (Tersoff-type) potential that provides an analytic embedding of local coordination through a three-body term. A hierarchical RL workflow combining continuous-action Monte Carlo Tree Search and property-based rewards efficiently explores the 26-dimensional parameter space, sequentially optimizing lattice parameters, densities, angles, and cohesive energies of 21 silica polymorphs. The resulting models, Q-Tersoff and ML-Tersoff, reproduce the energetic ordering of low-energy phases and capture the angular correlations and amorphous structure factors of silica with improved fidelity over pairwise force fields, while remaining orders of magnitude faster than high-dimensional machine-learned potentials. Both models underperform for elastic constants and high-energy frameworks, delineating the limits of the current analytic form. The approach establishes a general and interpretable route to angle-aware, short-range potentials that bridge physics-based and machine-learned descriptions of silicate materials.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Long-Range Dispersion Governs the Behavior of Near-Critical Fluids: Universal Scaling and Implications for Accurate Molecular Simulation

Computer simulations of near-critical and supercritical fluids often deviate from experimental results, a discrepancy commonly attributed to force-field resolutions and inaccuracies. We demonstrate that these errors primarily stem from using finite cutoff schemes for dispersion interactions, which become effectively long-range as the correlation length grows near the critical point. By employing the smooth particle-mesh Ewald method to account for full long-range dispersion, we show that coarse-grained models can also achieve high quantitative accuracy for n-undecane and propylbenzene. This approach enables the precise determination of density fluctuations and correlation lengths, which exhibit universal critical scaling and depend on the molecular size and shape. Our findings resolve a longstanding debate in molecular simulations of near-critical fluids, establishing that capturing long-wavelength fluctuations is essential for bridging the gap between the microscopic behavior and macroscopic critical phenomena.

Chen, Guang↗
DOE OSTI2024

Chemical Long-Range Disorder in Prussian Blue Analogues for Potassium Storage

Ordered Prussian blue analogues (PBAs) are vital cathode materials for ion storage, but strong interactions between the framework and host ions, especially large ions like K + , hinder ion migration, leading to poor diffusion kinetics and reduced reaction activity. Here, in this study, we present an approach to overcome this challenge by constructing chemical long-range disorder (LRD) in PBAs, involving maintaining inherent local coordination while introducing disorder over long-range spatial dimensions. Order control is achieved by introducing a large-sized lattice to disrupt the original lattice growth during synthesis. Unlike traditional monocrystalline particles, the abundant grain boundaries in the obtained LRD structure create significant potential fluctuations, generating additional electric fields that enhance ion transport. Furthermore, the short lattice coherence length reduces interaction between the framework and K + . These factors collectively contribute to the improved electrochemical activity of LRD PBAs during K + storage. This finding opens new avenues for designing PBA structures and offers insights into their structure-electrochemical performance relationship.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Framework Short-Range Order Observed in a Spinel-Type Li Superionic Conductor

Solid-state superionic conductors are characterized by rich structural disorders. Though structural complexities are central to their functionalities, they often give rise to short-range order that eludes detection by conventional diffraction-based techniques and is thus overlooked in establishing precise structure-property relationships. In this work, we synthesized single crystals of a recently discovered lithium (Li) superionic conductor Li16.2(1)In9.00(2)Sn1.10(1)O23.8 (LISO) for in-depth characterizations of structural subtleties. LISO exhibits an unusual spinel-like phase with significant Li overstoichiometry and a face-sharing Li network. Single-crystal neutron diffraction confirms significant Li disorder, as manifested in Li site splitting and partial occupancy. More importantly, synchrotron diffuse scattering combined with 3D-ΔPDF analysis and Monte Carlo simulations reveal short-range order in the nonalkali framework that might contribute to the phase stability and ionic conductivity. This work showcases an example in which subtle local energetics can be directly visualized in structurally disordered ionic conductors.

Chen, Yu↗
DOE OSTI2024

Assessment of Storm-Associated Precipitation and Its Extremes Using Observational Data Sets and Climate Model Short-Range Hindcasts

Heavy precipitation, often associated with weather phenomena such as tropical cyclones, extratropical cyclones (ETCs), atmospheric rivers (ARs), and mesoscale convective systems (MCSs), can cause significant socio-economic loss. Here, in this study, we apply atmospheric feature trackers to quantify the contributions of these storm types in observational data sets and climate model short-range hindcasts. We generate a global hourly storm data set at 0.25° spatial resolution covering 2006–2020, based on the tracking results from TempestExtremes and Python FLEXible object TRacKeR. Our analyses show that these four storm types account for 67% of global annual mean precipitation and 82% of top 1% precipitation extremes, with MCSs mainly over the tropics, and ARs and ETCs over the midlatitudes. The percentage of precipitation contributions from these storms also show strong seasonality over many geographical locations. We further apply the tracking results to the Energy Exascale Earth System Model (E3SM) short-range hindcasts and evaluate how well these storms are simulated. The evaluation show that E3SM, with ∼1° resolution, significantly underestimates storm-associated precipitation totals and extremes, especially for MCSs in the tropics. Our analysis also suggests that model fails to capture the correct mean diurnal phases and amplitude of MCS precipitation. This phenomenon-based approach provides a better understanding of precipitation characteristics and can lead to enhanced model evaluation by revealing underlying problems in model physics related to precipitation processes associated with the heavy-precipitating storms.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Ubiquitous short-range order in multi-principal element alloys

Recent research in multi-principal element alloys (MPEAs) has increasingly focused on the role of short-range order (SRO) on material performance. However, the mechanisms of SRO formation and its precise control remain elusive, limiting the progress of SRO engineering. Here, leveraging advanced additive manufacturing techniques that produce samples with a wide range of cooling rates (up to 10 7 K s –1 ) and an enhanced semi-quantitative electron microscopy method, we characterize SRO in three CoCrNi-based face-centered-cubic (FCC) MPEAs. Surprisingly, irrespective of the processing and thermal treatment history, all samples exhibit similar levels of SRO. Atomistic simulations reveal that during solidification, prevalent local chemical order arises in the liquid-solid interface (solidification front) even under the extreme cooling rate of 10 11 K s –1 . This phenomenon stems from the swift atomic diffusion in the supercooled liquid, which matches or even surpasses the rate of solidification. Therefore, SRO is an inherent characteristic of most FCC MPEAs, insensitive to variations in cooling rates and even annealing treatments typically available in experiments.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Collective dynamics and long-range order in thermal neuristor networks

Abstract In the pursuit of scalable and energy-efficient neuromorphic devices, recent research has unveiled a novel category of spiking oscillators, termed “thermal neuristors.” These devices function via thermal interactions among neighboring vanadium dioxide resistive memories, emulating biological neuronal behavior. Here, we show that the collective dynamical behavior of networks of these neurons showcases a rich phase structure, tunable by adjusting the thermal coupling and input voltage. Notably, we identify phases exhibiting long-range order that, however, does not arise from criticality, but rather from the time non-local response of the system. In addition, we show that these thermal neuristor arrays achieve high accuracy in image recognition and time series prediction through reservoir computing, without leveraging long-range order. Our findings highlight a crucial aspect of neuromorphic computing with possible implications on the functioning of the brain: criticality may not be necessary for the efficient performance of neuromorphic systems in certain computational tasks.

Science & Technology - Other Topics↗
DOE OSTI2024

Solid, structured composite neutron detectors with high dynamic range capability

Neutron detectors are essential across disciplines such as fundamental science, nuclear security, safeguards, and civilian applications. While 3 He-filled gas proportional counters have long been revered for their efficacy in detecting thermal neutrons and praised for their efficiency, neutron/gamma discrimination, and stability, the scarcity of 3He has spurred a search for alternatives. Here, we explore a solid structured scintillating particle composite (SPC) consisting of 6 Li-containing scintillating glass particles within an acrylic matrix as a neutron detector for high dynamic range applications. We show for the first time that an SPC neutron detector can boast an intrinsic detection efficiency of 0.261% for pure 252 Cf fission neutrons and an overall neutron detection efficiency of (0.546 ± 0.003)% at the Neutron Free-in-Air facility while being able to function in an intense gamma-ray environment. We also show that the SPC neutron detector supports fast neutron capture times and enables a dual-readout scheme that extends the detector dynamic range to high incident neutron fluxes. A scalable fabrication process allows for tailoring the SPC detector properties to the requirements of specific applications. Good agreement is found between the experimental results taken with a National Institute of Standards and Technology traceable 252 Cf source and the coupled MCNP6 and optical-ray-tracing simulations.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2025

Low spontaneous Brillouin scattering in anti-resonant hollow-core fibers in GHz frequency range

Brillouin light scattering (BLS) is a powerful experimental tool that can be used to gain insights into the fundamental and applied properties of matter, like dispersions of quasiparticles in a solid, as well as their spatiotemporal dynamics. Many applications of light scattering favor the use of optical fibers in place of free-space optics. In this study, we compare the performance of anti-resonant hollow core fibers to that of conventional solid core fused silica fibers for BLS experiments in the GHz frequency range. Conventional fibers are barely suitable for low-noise measurements because of the spontaneous scattering of photons on various phononic modes present in the core and cladding. In the case of the hollow-core fiber, we identify a range of discrete phononic modes and associate them with the various acoustic modes of the structure surrounding the hollow core using finite-element numerical simulations. The measured relative intensity of the spontaneous BLS signal from these modes is orders of magnitude smaller than that of a solid-core fiber, making anti-resonant hollow-core fibers one of the best solutions for the single-mode light guidance for BLS and potentially other low-noise photonic experiments.

36 MATERIALS SCIENCE↗
DOE OSTI2026

A wide-range thermodynamically consistent constitutive model for dynamic loading of partially saturated porous media

SUMMARY This paper presents a novel thermodynamically consistent constitutive model for partially saturated porous rocks across a wide range of conditions. The material states generated behind the shock wave from an explosive source can vary significantly, ranging from crushed and melted rock near the source to a poroelastic medium in the far field. In the model, rock strength is determined by the effective pressure, which is calculated using two independent equations of state: one for the solid rock and another for the pore fluid. The model accounts for shock-induced liquefaction resulting from fluid pressure buildup in the pore spaces near the explosive source. Simultaneously, it describes the increase in wave propagation speed due to elastic pore contraction in both dry and partially saturated rocks. This model is applied to investigate how fluid saturation affects the amplitude and shape of the generated waves, as well as the residual stress surrounding the cavity formed by spherical explosions.

Vorobiev, Oleg [Lawrence Livermore National Labora↗
DOE OSTI2025

Medium-Range Order, Density Fluctuations, and Activated Relaxation in the Equilibrated Deep Glass Regime

A successful microscopic theory of activated relaxation in metastable supercooled liquids is extended to the equilibrated deep glass regime. Surprisingly, the predicted power-law scaling connections of the dynamic barrier with diverse scalar order parameters (medium-range order correlation length, dimensionless compressibility, shear modulus) remain unchanged up to astronomically long timescales, despite a fundamental crossover of equilibrium thermodynamics and structure near the laboratory kinetic vitrification point. Quantitative tests against experiments on aged to equilibrium glass-forming liquids up to nearly 20 decades in time scale reveal good agreement. This conflicts with the idea of a crossover from super-Arrhenius to literal Arrhenius relaxation around the laboratory glass transition temperature, and supports the robustness of the theoretical idea that ultraslow dynamics is causally related to medium-range structural order. Here, new avenues of experimental and theoretical research in the deep glass regime are suggested.

Amorphous materials↗
DOE OSTI2025

Role of effective mass and long-range interactions in the band-gap renormalization of photoexcited semiconductors

Understanding how to control changes in the electronic structure and related dynamical renormalizations by external driving fields is the key for understanding ultrafast spectroscopy and applications in electronics. Here, we focus on the band gap's modulation by external electric fields and uncover the effect of band dispersion on the gap renormalization. We employ the Green's function formalism using the real-time Dyson expansion to account for dynamical correlations induced by photodoping. The many-body formalism captures the dynamics of systems with long-range interactions, carrier mobility, and variable electron and hole effective mass. We also demonstrate that mean-field simulations based on the Hartree-Fock Hamiltonian, which lacks dynamical correlations, yields a qualitatively incorrect picture of band-gap renormalization. We find the trend that increasing effective mass, thus decreasing mobility, leads to as much as a 6% enhancement in band-gap renormalization. Further, the renormalization is strongly dependent on the degree of photodoping. As the screening induced by free electrons and holes effectively reduces any long-range and interband interactions for highly excited systems, we show that there is a specific turnover point with a minimal band gap. Here, we further demonstrate that the optical gap renormalization follows the same trend though its magnitude is altered by the Moss-Burstein effect.

Approximation methods for many-body systems↗