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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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1,235 records · Page 47
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Li 21 Ge 8 P 3 S 34 : New Lithium Superionic Conductor with Unprecedented Structural Type

Abstract Lithium superionic conductors are pivotal for enabling all‐solid‐state batteries, which aim to replace liquid electrolytes and enhance safety. Herein, we report the discovery of an unprecedented lithium superionic conductor, Li 21 Ge 8 P 3 S 34 , featuring a novel structural type and a new composition in the Li–Ge–P–S system. This material exhibits high lithium ionic conductivity of approximately 1.0 mS cm −1 at 303 K with a low activation energy of 0.20(1) eV. It's unique crystal structure was elucidated using three‐dimensional electron diffraction (3D ED) and further refined through combined powder X‐ray and neutron diffraction analyses. The structure consists of alternating two‐dimensional slabs: one of corner‐sharing GeS 4 tetrahedra and the other of isolated PS 4 tetrahedra, enabling efficient lithium‐ion transport through a tetrahedrally interconnected network of 1D, 2D, and 3D diffusion pathways. This distinctive structural motif provides a novel design strategy for next‐generation solid electrolytes, broadening the structural landscape of lithium superionic conductors. With further advancements in compositional tuning and interfacial engineering, Li 21 Ge 8 P 3 S 34 could contribute to the development of high‐performance all‐solid‐state batteries.

Chemistry↗
DOE OSTI2025

Energy filtering–induced ultrahigh thermoelectric power factors in Ni 3 Ge

Traditional thermoelectric materials rely on low thermal conductivity to enhance their efficiency but suffer from inherently limited power factors. Innovative pathways to optimize electronic transport are thus crucial. Here, we achieve ultrahigh power factors in Ni 3 Ge-based systems through an unconventional thermoelectric materials design principle. When overlapping flat and dispersive bands are engineered to the Fermi level, charge carriers can undergo intense interband scattering, yielding an energy filtering effect similar to what has long been predicted in certain nanostructured materials. Via a multistep DFT-based screening method developed here, we find a family of L1 2 -ordered binary compounds with ultrahigh power factors up to 11 mW m −1 K −2 near room temperature, which are driven by an intrinsic phonon-mediated energy filtering mechanism. Our comprehensive experimental and theoretical study of these intriguing materials paves the way for understanding and designing high-performance scattering-tuned metallic thermoelectrics.

Science & Technology - Other Topics↗
DOE OSTI2023

Radiolytically reworked Archean organic matter in a habitable deep ancient high-temperature brine

Abstract Investigations of abiotic and biotic contributions to dissolved organic carbon (DOC) are required to constrain microbial habitability in continental subsurface fluids. Here we investigate a large (101–283 mg C/L) DOC pool in an ancient (>1Ga), high temperature (45–55 °C), low biomass (10 2 −10 4 cells/mL), and deep (3.2 km) brine from an uranium-enriched South African gold mine. Excitation-emission matrices (EEMs), negative electrospray ionization (–ESI) 21 tesla Fourier-transform ion cyclotron resonance mass spectrometry (FT-ICR MS), and amino acid analyses suggest the brine DOC is primarily radiolytically oxidized kerogen-rich shales or reefs, methane and ethane, with trace amounts of C 3 –C 6 hydrocarbons and organic sulfides. δ 2 H and δ 13 C of C 1 –C 3 hydrocarbons are consistent with abiotic origins. These findings suggest water-rock processes control redox and C cycling, helping support a meagre, slow biosphere over geologic time. A radiolytic-driven, habitable brine may signal similar settings are good targets in the search for life beyond Earth.

Science & Technology - Other Topics↗
DOE OSTI2024

Factors Influencing Gas Evolution from High‐Nickel Layered Oxide Cathodes in Lithium‐Based Batteries

Abstract Gas evolution from high‐nickel layered oxide cathodes (>90% Ni) remains a major issue for their practical application. Gaseous species, such as CO 2 , O 2 , and CO, that are evolved at high states of charge (SOC) worsen the overall safety of batteries, as pressure build‐up within the cell may lead to cell rupture. Since these gasses are produced during cathode degradation, tracking the formation of gasses is also important in diagnosing cathode failure. Online electrochemical mass spectrometry (OEMS) is a powerful in situ technique to study gas evolution from the cathode during high‐voltage charge. However, the differences in the OEMS experimental setups between different groups make it challenging to compare results between groups. In this perspective, the various factors that influence gas evolution based on the OEMS results collected in this group are presented. The focus is on the conditions that lead to gas release, with a particular emphasis on reactive oxygen formation and subsequent chemical reactions with the electrolyte. Promising strategies, such as electrolytes, compositional tuning, and surface coatings that are effective at suppressing gas evolution from the cathode are highlighted. Critical insights into mitigating cathode degradation and gas evolution are provided to guide the development of safer, high‐energy batteries.

Chemistry↗
DOE OSTI2023

Dual atom catalysts for rapid electrochemical reduction of CO to ethylene

Strong CO adsorption and facile CO dimerization are the key challenges in electrochemical CO2 reduction towards multi-carbon (C2+) products. We recently showed that CoPc immobilized on a single-walled carbon nanotube can selectively reduce CO2 to methanol. This is enabled through molecular strain, which dramatically improves the CO adsorption energy to CoPc, which in turn facilitates methanol formation. We now examine the extended Phthalocyanine (PcEx) dual atom catalyst (DAC), which is intrinsically strained and contains two catalyst centers, making it a candidate for reducing CO to C2+ products. Using Quantum Mechanics (QM), we screened 20 elements embedded in the PcEx, seeking catalysts with weak hydrogen binding, strong CO binding, and facile CO dimerization. We identi>ied Fe, Ru, Co, and Ir as the best performers and subsequently evaluated the entire CO to C2H4 mechanism (9 steps) using each of these elements as catalysts. In terms of limiting potential and overall exergonicity, we identi>ied CoPcEx as the best catalyst, followed by IrPcEx. We then examined the full CO to C2H4 mechanism on the bimetallic IrCoPcEx catalyst using grand canonical QM to obtain the reaction energetics as a function of applied potential. We conclude that the bimetallic IrCoPcEx is most promising for ef>iciently converting CO to ethylene.

Musgrave, Charles B.↗
DOE OSTI2027

From zonal to nodal capacity expansion planning: Spatial aggregation impacts on a realistic test-case

Solving power system capacity expansion planning (CEP) problems at realistic spatial resolutions is computationally challenging. Thus, a common practice is to solve CEP over zonal models with low spatial resolution rather than over full-scale nodal power networks. Due to improvements in solving large-scale stochastic mixed integer programs, these computational limitations are becoming less relevant, and the assumption that zonal models are realistic and useful approximations of nodal CEP is worth revisiting. Here, this work is the first to conduct a systematic computational study on the assumption that spatial aggregation can reasonably be used for ISO-scale CEP. By considering a realistic, large-scale test network based on the state of California with over 8000 buses, we find that well-designed small spatial aggregations can yield good approximations but that coarser zonal models may result in large distortions of investment decisions, e.g., capacity under-investment of up to 41% for the lowest resolution model considered.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2026

Physical thickness characterization of the FRIB production targets

The FRIB heavy-ion accelerator, commissioned in 2022, is a leading facility for producing rare isotope beams (RIBs) and exploring nuclei beyond the limits of stability. These RIBs are produced via reactions between stable primary beams and a graphite target. Approximately 20–40% of the primary beam power is deposited in the target, requiring efficient thermal dissipation. Currently, FRIB operates with a primary beam power of up to 20 kW. To enhance thermal dissipation efficiency, a single-slice rotating graphite target with a diameter of approximately 30 cm is employed. The effective target region is a 1 cm-wide outer rim of the graphite disc. To achieve high RIB production rates, the areal thickness variation must be constrained within 2%. This paper presents physical thickness characterizations of FRIB production targets with various nominal thicknesses, measured using a custom-built non-contact thickness measurement apparatus.

Instrumentation for radioactive beams (fragmentati↗
DOE OSTI2026

Shakeup and shakeoff spectra in the electron capture decay of atomic 7 Be

The most stringent laboratory-based experimental limits on the existence of submegaelectronvolt sterile neutrinos are currently set by decay spectroscopy of radioactive 7 Be embedded into superconducting sensors. The systematic uncertainties are dominated by the modeling of the electron shakeup and shakeoff spectra that are not based on state-of-the-art atomic theory and do not include electron correlations or relativistic effects. We have used the multiconfiguration Dirac-Fock formalism to obtain correlated wave functions ab initio and compute all single and double shake processes in the electron capture decay of atomic 7 Be . The simulations can explain some but not all of the observed spectral features, likely because the wave functions are modified by the Ta sensor material that the 7 Be is embedded into. The new models also show that the 𝐿/𝐾 electron capture ratio of 7 Be in Ta has previously been slightly underestimated revising the previous value of 0.070(7) to a new value of 0.0756(20).

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Pressure induced modification of electronic and magnetic properties of MnCrNbAl and MnCrTaAl

Spin-gapless semiconductor (SGS) is a new class of material that has been studied recently for potential applications in spintronics. This material behaves as an insulator for one spin channel, and as a gapless semiconductor for the opposite spin. In this work, we present results of a computational study of two quaternary Heusler alloys, MnCrNbAl and MnCrTaAl that have been recently reported to exhibit spin-gapless semiconducting electronic structure. In particular, using density functional calculations we analyze the effect of external pressure on electronic and magnetic properties of these compounds. It is shown that while these two alloys exhibit nearly SGS behavior at optimal lattice constants and at negative pressure (expansion), they are half-metals at equilibrium, and magnetic semiconductors at larger lattice constant. At the same time, reduction of the unit cell volume has a detrimental effect on electronic properties of these materials, by modifying the exchange splitting of their electronic structure and ultimately destroying their half-metallic/semiconducting behavior. Thus, our results indicate that both MnCrNbAl and MnCrTaAl may be attractive for practical device applications in spin-based electronics, but a potential compression of the unit cell volume (e.g. in thin-film applications) should be avoided.

Materials Science↗
DOE OSTI2026

Surrogate modeling of Monte Carlo radiation transport with convolutional neural networks for shielding optimization

Here, we present a machine learning (ML)-based surrogate model using convolutional neural networks (CNN) designed to emulate the attenuation of neutron fields as they pass through various shielding materials. This model can compute the outgoing neutron flux almost instantaneously and achieves reasonable accuracy compared to traditional Monte Carlo (MC)-based codes, which are computationally intensive. This emulator alleviates the complexity of neutron radiation transport through shielding materials by reducing the dimensionality and enables shielding optimization for a known radiation environment. This optimization process, which would have taken an unrealistic timeline due to several complex radiation transport simulations, can now be achieved in minutes, thus increasing computational capabilities in radiation shielding assessment. We demonstrate the applications of this emulator in computing effective dose rates and optimizing shielding solutions for a heavy-ion accelerator facility, such as the Facility for Rare Isotope Beams, where secondary neutrons produced via beam interactions dominate the radiation environment.

accelerator shielding↗
DOE OSTI2025

Polaron catastrophe within quantum acoustics

The quantum acoustic framework has recently emerged as a nonperturbative, coherent approach to electron–lattice interactions, uncovering rich physics often obscured by perturbative methods with incoherent scattering events. Here, we model the strongly coupled dynamics of electrons and acoustic lattice vibrations within this framework, representing lattice vibrations as coherent states and electrons as quantum wave packets, in a manner distinctively different from tight-binding or discrete hopping-based approaches. We derive and numerically implement electron backaction on the lattice, providing both visual and quantitative insights into electron wave packet evolution and the formation of acoustic polarons. We investigate polaron binding energies across varying material parameters and compute key observables—including mean square displacement, kinetic energy, potential energy, and vibrational energy—over time. Our findings reveal the conditions that favor polaron formation, which is enhanced by low temperatures, high deformation potential constants, slow sound velocities, and high effective masses. Additionally, we explore the impact of external electric and magnetic fields, showing that while polaron formation remains robust under moderate fields, it is weakly suppressed at higher field strengths. These results deepen our understanding of polaron dynamics and pave the way for future studies into nontrivial transport behavior in quantum materials.

Science & Technology - Other Topics↗
DOE OSTI2024

Cosmological probes of Dark Radiation from Neutrino Mixing

Abstract Models of stepped dark radiation have recently been found to have an important impact on the anisotropies of the cosmic microwave background, aiding in easing the Hubble tension. In this work, we study models with a sector of dark radiation with a step in its abundance, which thermalizes after big bang nucleosynthesis by mixing with the standard model neutrinos. For this, we extend an earlier work which has focused on the background evolution only until the dark sector thermalizes by deriving the full background and perturbation equations of the model and implementing them in an Einstein-Boltzmann solving code. We expound on the behavior of this model, discussing the wide range of parameters that result in interesting and viable cosmologies that dynamically generate dark radiation during a range of epochs. We find that for the strongly self-coupled regime, there is no large cosmological impact for a tight prior on the mass, whereas larger mass ranges allow a smooth interpolation between a behavior close to the ΛCDM cosmological standard model and close to an additional component of strongly self-interacting dark radiation. In the weakly self-coupled regime we find that we can accommodate a parameter space relevant for the neutrino anomalies as well as one relevant to easing the Hubble tension.

Astronomy & Astrophysics↗
DOE OSTI2024

Recognizing Blazars Using Radio Morphology from the VLA Sky Survey

Abstract Blazars are radio-loud active galactic nuclei whose jets have a very small angle to our line of sight. Observationally, the radio emissions are mostly compact or compact-core with a one-sided jet. With 2.″5 resolution at 3 GHz, the Very Large Array Sky Survey (VLASS) enables us to resolve the structure of some blazar candidates in the sky north of decl. −40°. We introduce an algorithm to classify radio sources as either blazar-like or non-blazar-like based on their morphology in the VLASS images. We apply our algorithm to three existing catalogs, including one of the known blazars (Roma-BzCAT) and two blazar candidates identified by Wide-field Infrared Survey Explorer colors and radio emission (WIBRaLS, KDEBLLACS). We show that in all three catalogs, there are objects with morphologies inconsistent with being blazars. Considering all the catalogs, more than 12% of the candidates are unlikely to be blazars, based on this analysis. Notably, we show that 3% of the Roma-BzCATconfirmedblazars could be a misclassification based on their VLASS morphology. The resulting table with all sources and their radio morphological classification is available online.

Astronomy & Astrophysics↗
DOE OSTI2024

Chemomechanics in alloy phase stability

We describe a first-principles statistical mechanics method to calculate the free energies of crystalline alloys that depend on temperature, composition, and strain. The approach relies on an extension of the alloy cluster expansion to include an explicit dependence on homogeneous strain in addition to site occupation variables that track the degree of chemical ordering. The method is applied to the Si-Ge binary alloy and is used to calculate free energies that describe phase stability under arbitrary epitaxial constraints. We find that while the incoherent phase diagram (in which coexisting phases are not affected by coherency constraints) hosts a miscibility gap, coherent phase equilibrium predicts ordering and negative enthalpies of mixing. Instead of chemical instability, the chemomechanical free energy exhibits instabilities along directions that couple the composition of the alloy with a volumetric strain order parameter. Furthermore, this has fundamental implications for phase field models of spinodal decomposition as it indicates the importance of gradient energy coefficients that couple gradients in composition with gradients in strain.

Materials Science↗
DOE OSTI2025

Propane Activation on Pt Electrodes at Room Temperature: Quantification of Adsorbate Identity and Coverage

Abstract C−H bond activation is the first step in manufacturing chemical products from readily available light alkane feedstock and typically proceeds via carbon‐intensive thermal processes. The ongoing emphasis on decarbonization via electrification motivates low‐temperature electrochemical alternatives that could lead to sustainable chemicals production. Platinum (Pt) electrocatalysts have shown activity towards reacting alkanes; however, little is known about propane electrocatalytic activation and conditions suitable for enabling selective oxidation to valuable products. Herein, we utilize a combination of electrochemical mass spectrometry (ECMS) and density functional theory (DFT) calculations to elucidate the potential dependence of propane activation on Pt electrocatalysts. Results show a strong dependence of adsorption on the applied potential in room‐temperature aqueous acidic electrolyte, with a maximum coverage of propane‐derived adsorbates at 0.30 V vs RHE. Using charge deconvolution and deuterated experiments, the mechanism of adsorption was elucidated, and C 3 H 2 * was determined as the average dehydrogenated propane‐derived adsorbate species. DFT calculations further corroborate these results, showing that the formation of deeply dehydrogenated species is energetically accessible at room temperature. The combined theoretical and experimental findings yield insights for selective activation of paraffinic C−H bonds at room temperature, aqueous conditions—a critical step towards decarbonized chemical manufacturing.

Chemistry↗
DOE OSTI2024

Hamiltonian switching control of noisy bipartite qubit systems

Abstract We develop a Hamiltonian switching ansatz for bipartite control that is inspired by the quantum approximate optimization algorithm, to mitigate environmental noise on qubits. We demonstrate the control for a central spin coupled to bath spins via isotropic Heisenberg interactions, and then make physical applications to the protection of quantum gates performed on superconducting transmon qubits coupling to environmental two-level-systems (TLSs) through dipole-dipole interactions, as well as on such qubits coupled to both TLSs and a Lindblad bath. The control field is classical and acts only on the system qubits. We use reinforcement learning with policy gradient to optimize the Hamiltonian switching control protocols, using a fidelity objective for specific target quantum gates. We use this approach to demonstrate effective suppression of both coherent and dissipative noise, with numerical studies achieving target gate implementations with fidelities over 0.9999 (four nines) in the majority of our test cases and showing improvement beyond this to values of 0.999 999 999 (nine nines) upon a subsequent optimization by GRadient Ascent Pulse Engineering (GRAPE). We analyze how the control depth, total evolution time, number of environmental TLS, and choice of optimization method affect the fidelity achieved by the optimal protocols and reveal some critical behaviors of bipartite control of quantum gates.

Physics↗
DOE OSTI2024

Actuating Liquid Crystals Rapidly and Reversibly by Using Chemical Catalysis

Abstract Microtubules and catalytic motor proteins underlie the microscale actuation of living materials, and they have been used in reconstituted systems to harness chemical energy to drive new states of organization of soft matter (e.g., liquid crystals (LCs)). Such materials, however, are fragile and challenging to translate to technological contexts. Rapid (sub‐second) and reversible changes in the orientations of LCs at room temperature using reactions between gaseous hydrogen and oxygen that are catalyzed by Pd/Au surfaces are reported. Surface chemical analysis and computational chemistry studies confirm that dissociative adsorption of H 2 on the Pd/Au films reduces preadsorbed O and generates 1 ML of adsorbed H, driving nitrile‐containing LCs from a perpendicular to a planar orientation. Subsequent exposure to O 2 leads to oxidation of the adsorbed H, reformation of adsorbed O on the Pd/Au surface, and a return of the LC to its initial orientation. The roles of surface composition and reaction kinetics in determining the LC dynamics are described along with a proof‐of‐concept demonstration of microactuation of beads. These results provide fresh ideas for utilizing chemical energy and catalysis to reversibly actuate functional LCs on the microscale.

Chemistry↗
DOE OSTI2025

Lepto-axiogenesis with light right-handed neutrinos

We study lepto-axiogenesis in theories where the right-handed neutrino is light enough that its dynamics affect the determination of the baryon asymmetry. When compared with theories of high-scale lepto-axiogenesis where the Majorana neutrino mass may be treated as an effective dimension-five operator, we find that the predicted saxion mass is lower. Two distinct scenarios emerge. In the first, processes that generate the baryon asymmetry are in equilibrium down to the mass of the right-handed neutrino. In the second, the relevant processes never reach equilibrium; the baryon number freezes in. We comment on implications for supersymmetric spectra and discuss constraints on late decays of supersymmetric relics and from dark radiation. In contrast to high-scale lepto-axiogenesis, which predicts superpartners with masses of 10–100 TeV or more, we find this scenario is consistent with a wider range of superpartner masses, all the way down to current direct search bounds.

Axions and ALPs↗