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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 307 records · Page 17
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Direct Ab Initio Simulation of the Synthesis of BaZrO 3 and the Microstructure Impacts on Proton Transport

Controlling and predicting the processing-structure-performance relationship in functional materials is a grand challenge in materials science, with important implications for a wide range of emerging applications; a high fidelity understanding of the performance impact of microstructures formed under synthesis conditions is required to develop advanced materials, such as solid-state fuel cells and electrolyzers. Using the ceramic BaZrO 3 as a case study, we directly simulate the synthesis and investigate how proton transport is dictated by microstructures. We develop a framework that couples density functional theory (DFT), machine-learning interatomic potential (MLIP) driven molecular dynamics, and grand canonical Monte Carlo to perform large-scale, microstructure-resolved, atomistic simulations of proton transport in experimentally representative polycrystalline structures. Our fully ab initio approach, using a MLIP as a proxy for DFT, allows us to quantify the competition between two distinct diffusion mechanisms: one associated with grain-boundary regions and another within grains. When the impacts of grain boundaries are taken into account, proton transport exhibits substantial deviation from the bulk oxide limit. This addresses long-standing discrepancies between theory and experiments. Our integrated approach provides atomistic insight into microstructure-dependent proton pathways in BaZrO 3 and establishes a general protocol for predicting processing-structure-performance relationships.

organic↗
DOE OSTI2025

Model validation and error attribution for a drifting qubit

Qubit performance is often reported in terms of a variety of single-value metrics, each providing a facet of the underlying noise mechanism limiting performance. However, the value of these metrics may drift over long timescales, and reporting a single number for qubit performance fails to account for the low-frequency noise processes that give rise to this drift. Here, in this work, we demonstrate how we can use the distribution of these values to validate or invalidate candidate noise models. We focus on the case of randomized benchmarking (RB), where typically a single error rate is reported but this error rate can drift over time when multiple passes of RB are performed. We show that using a statistical test as simple as the Kolmogorov-Smirnov statistic on the distribution of RB error rates can be used to rule out noise models, assuming the experiment is performed over a long enough time interval to capture relevant low frequency noise. With confidence in a noise model, we show how care must be exercised when performing error attribution using the distribution of drifting RB error rate.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Examination of actinide chemistry at solid-water interfaces to support advanced actinide separations (Final Report)

In this work we have examined the thermodynamics of actinide interactions with solid interfaces in the presence and absence of multi-functional complexing ligands. The term “interactions” is a global term to capture many potential reactions including aqueous complexation, sorption/surface complexation, surface-mediated redox reactions, electrostatic attraction and repulsion, surface passivation, surface precipitation, and counter-ion competition. Each of these potential reactions may control actinide interactions with a solid surface. This work is helping to develop a more fundamental understanding of actinide bonding at solid:water interfaces and examine unique surface mediated oxidation/reduction reactions which are not expected based on the reduction potentials of aqueous species. We place a large emphasis on understanding both sorption and desorption processes as a means of understanding the sorption mechanisms. This work is directly aligned with the DOE BES Heavy Element Chemistry programs interests in understanding “the chemical and physical properties of these elements to determine solution, interfacial and solid-state bonding and reactivity”.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
NASA NTRS2002

Wireless Temperature-Monitoring System

A relatively inexpensive instrumentation system that includes units that are connected to thermocouples and that are parts of a radio-communication network has been developed to enable monitoring of temperatures at multiple locations. Because there is no need to string wires or cables for communication, the system is well suited for monitoring temperatures at remote locations and for applications in which frequent changes of monitored or monitoring locations are needed. The system can also be adapted to monitoring of slowly varying physical quantities, other than temperature, that can be transduced by solid-state electronic sensors. electronic sensors. The system comprises any number of transmitting units and a single receiving unit. Each transmitting unit includes connections for as many as four external thermocouples, a signal-conditioning module, a control module, and a radio-communication module. The signal-conditioning module acts as an interface between the thermocouples and the rest of the transmitting unit and includes a built-in solid ambient temperature sensor that is in addition to the external thermocouples. The control module is a system-on-chip embedded processor that includes analog-to-digital converters, serial and parallel data ports, and an interface for local connection to an analog meter that is used during installation to verify correct operation. The radio-communication module contains a commercial spread-spectrum transceiver that operates in the 900-MHz industrial, scientific, and medical (ISM) frequency band. This transceiver transmits data to the receiving unit at a rate of 19,200 baud. The receiving unit includes a transceiver like that of a transmitting unit, plus a control module that contains a system-on-chip processor that includes serial data port for output to a computer that runs monitoring and/or control software, a parallel data port for output to a printer, and a seven-segment light-emitting-diode display. Each transmitting unit is battery-powered and can operate for at least seven days continuously while reporting temperatures every half hour. The receiving unit is powered by a wall-mounted transformer source. The receiving unit responds to each transmitting unit and reports the readings of each of the four thermocouples and of the ambient-temperature sensor of the transmitting unit. The end-to-end accuracy of the system is plus or minus 0.2 C over the temperature range from 0 to 100 C. The radio-communication range between the receiving and transmitting units is approximately equal to 0.5 mile (approximately equal to 0.8 km).

Solano, Wanda↗
NASA NTRS2003

Wireless Temperature-Monitoring System

A relatively inexpensive instrumentation system that includes units that are connected to thermocouples and that are parts of a radio-communication network has been developed to enable monitoring of temperatures at multiple locations. Because there is no need to string wires or cables for communication, the system is well suited for monitoring temperatures at remote locations and for applications in which frequent changes of monitored or monitoring locations are needed. The system can also be adapted to monitoring of slowly varying physical quantities, other than temperature, that can be transduced by solid-state electronic sensors. The system comprises any number of transmitting units and a single receiving unit (see figure). Each transmitting unit includes connections for as many as four external thermocouples, a signal-conditioning module, a control module, and a radio-communication module. The signal- conditioning module acts as an interface between the thermocouples and the rest of the transmitting unit and includes a built-in solid ambient-temperature sensor that is in addition to the external thermocouples. The control module is a "system-on-chip" embedded processor that includes analog-to-digital converters, serial and parallel data ports, and an interface for local connection to an analog meter that is used during installation to verify correct operation. The radio-communication module contains a commercial spread-spectrum transceiver that operates in the 900-MHz industrial, scientific, and medical (ISM) frequency band. This transceiver transmits data to the receiving unit at a rate of 19,200 baud. The receiving unit includes a transceiver like that of a transmitting unit, plus a control module that contains a system-on-chip processor that includes serial data port for output to a computer that runs monitoring and/or control software, a parallel data port for output to a printer, and a seven-segment light-emitting-diode display.

Solano, Wanda↗
NASA NTRS2017

Wideband Reconfigurable Harmonically Tuned GaN SSPA for Cognitive Radios

The paper presents the architecture of a wideband reconfigurable harmonically-tuned Gallium Nitrate (GaN) Solid State Power Amplifier (SSPA) for cognitive radios. When interfaced with the physical layer of a cognitive communication system, this amplifier topology offers broadband high efficiency through the use of multiple tuned input/output matching networks. This feature enables the cognitive radio to reconfigure the operating frequency without sacrificing efficiency. This paper additionally presents as a proof-of-concept the design, fabrication, and test results for a GaN inverse class-F type amplifier operating at X-band (8.4 GHz) that achieves a maximum output power of 5.14-W, Power Added Efficiency (PAE) of 38.6, and Drain Efficiency (DE) of 48.9 under continuous wave (CW) operation.

Cognitive↗
NASA NTRS2017

Multiband Reconfigurable Harmonically Tuned Gallium Nitride (GaN) Solid-State Power Amplifier (SSPA) for Cognitive Radios

The paper presents the architecture of a wideband reconfigurable harmonically-tuned Gallium Nitride (GaN) Solid State Power Amplifier (SSPA) for cognitive radios. When interfaced with the physical layer of a cognitive communication system, this amplifier topology offers broadband high efficiency through the use of multiple tuned input/output matching networks. This feature enables the cognitive radio to reconfigure the operating frequency without sacrificing efficiency. This paper additionally presents as a proof-of-concept the design, fabrication, and test results for a GaN inverse Class-F type amplifier operating at X-band (8.4 GHz) that achieves a maximum output power of 5.14-W, Power Added Efficiency (PAE) of 38.6 percent, and Drain Efficiency (DE) of 48.9 percent under continuous wave (CW) operation.

Cognitive↗
DOE OSTI2025

Protecting air/moisture-sensitive samples using perdeuterated paraffin wax for solid-state NMR experiments under magic-angle spinning

Solid-state nuclear magnetic resonance (SSNMR) spectroscopy is a powerful technique for materials characterization, yet its application to air- and moisture-sensitive materials is often hindered by the difficulty in maintaining an inert environment during magic-angle spinning (MAS). This is particularly true for fast-MAS rotors that do not generally provide tight seals. Herein, we present a generalizable approach employing perdeuterated paraffin waxes—n-icosane-d42 and c-dodecane-d24—as protective embedding media to analyze sensitive organometallic catalysts using SSNMR. We demonstrate that these waxes significantly slow oxidative degradation under MAS conditions. Weak background 1 H and 13 C NMR signals from the waxes are effectively suppressed using double-quantum filtration and cross-polarization techniques. In conclusion, these findings offer a robust method for expanding the scope of SSNMR to air-sensitive systems, with implications for the structural study of reactive materials and catalysts.

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

Synchrotron Imaging of Pore Formation in Li Metal Solid-State Batteries Aided by Machine Learning

High-rate capable, reversible lithium metal anodes are necessary for next generation energy storage systems. In situ tomography of Li/LLZO/Li cells is carried out to track morphological transformations in Li metal electrodes. Machine learning enables tracking the lithium metal morphology during galvanostatic cycling. Nonuniform lithium electrode kinetics are observed at both electrodes during cycling. Hot spots in lithium metal are correlated with microstructural anisotropy in LLZO. Mesoscale modeling reveals that regions with lower effective properties (transport and mechanical) are nuclei for failure. Advanced visualization combined with electrochemistry represents an important pathway toward resolving non-equilibrium effects that limit rate capabilities of solid-state batteries.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Beating absorption in solid-state high harmonics

Since the new millennium coherent extreme ultra-violet and soft x-ray radiation has revolutionized the understanding of dynamical physical, chemical and biological systems at the electron’s natural timescale. Unfortunately, coherent laser-based upconversion of infrared photons to vacuum-ultraviolet and soft x-ray high-order harmonics in gaseous, liquid and solid targets is notoriously inefficient. In dense nonlinear media, the limiting factor is strong re-absorption of the generated high-energy photons. Here we overcome this limitation by generating high-order harmonics from a periodic array of thin one-dimensional crystalline silicon ridge waveguides. Adding vacuum gaps between the ridges avoids the high absorption loss of the bulk and results in a ~ 100-fold increase of the extraction depth. As the grating period is varied, each high harmonic shows a different and marked modulation, indicating their waveguiding in the vacuum slots with reduced absorption. Looking ahead, our results enable bright on-chip coherent short-wavelength sources and may extend the usable spectral range of traditional nonlinear crystals to their absorption windows. Potential applications include on-chip chemically-sensitive spectro-nanoscopy.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Interactions of Oxide Surfaces with Water Revealed with Solid-State NMR Spectroscopy

Hydrous materials are ubiquitous in the natural environment and efforts have previously been made to investigate the structures and dynamics of hydrated surfaces for their key roles in various chemical and physical applications, with the help of theoretical modeling and microscopy techniques. However, an overall atomic-scale understanding of the water–solid interface, including the effect of water on surface ions, is still lacking. Herein, we employ ceria nanorods with different amounts of water as an example and demonstrate a new approach to explore the water–surface interactions by using solid-state NMR in combination with density functional theory. NMR shifts and relaxation time analysis provide detailed information on the local structure of oxygen ions and the nature of water motion on the surface: the amount of molecularly adsorbed water decreases rapidly with increasing temperature (from room temperature to 150 °C), whereas hydroxyl groups are stable up to 150 °C, and dynamic water molecules are found to instantaneously coordinate to the surface oxygen ions. Additionally, the applicability of dynamic nuclear polarization for selective detection of surface oxygen species is also compared to conventional NMR with surface selective isotopic-labeling: the optimal method depends on the feasibility of enrichment and the concentration of protons in the sample. These results provide new insight into the interfacial structure of hydrated oxide nanostructures, which is important to improve performance for various applications.

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

Synthesis of nickel selenide thin films for high performance all-solid-state asymmetric supercapacitors

As a significant semiconductor, nickel selenide shows enormous potential and extensive application prospects in the field of sensor, photocatalysis and supercapacitor. In this paper, nickel selenide (Ni 3 Se 2 , NiSe) thin films were successfully fabricated on stainless-steel sheet using a facile, effective electrodeposition technique. The morphologies, microstructures and chemical compositions of the thin films are characterized systematically. Electrochemical tests exhibit that the Ni3Se2 and NiSe possess high specific capacitance of 581.1 F/g and 1644.7 F/g, respectively. A flexible, all-solid-state asymmetric supercapacitor is assembled by utilizing NiSe film as positive electrode and activated carbon as negative electrode. The solid device delivers a high areal capacitance of 27.0 mF/cm 2 at the current density of 0.7 mA/cm 2 . Furthermore, the maximum volumetric energy density and power density of the NiSe//AC asymmetric SCs can achieve 0.26 mWh/cm 3 and 33.35 mW/cm 3 , respectively. The device shows robust cycling stability with 84.6% capacitance retention after 10000 cycles, outstanding flexibility and satisfactory mechanical stability. Moreover, two devices in series can light up a red light-emitting diode, which displayed great potential applications for energy storage.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Exploring the relationship between solvent-assisted ball milling, particle size, and sintering temperature in garnet-type solid electrolytes

Garnet-type solid electrolytes, such as Li 6.4 La 3 Zr 1.4 Ta 0.6 O 12 (LLZTO), are promising materials for solid-state batteries, but processing remains a challenge, in part due to the high sintering temperature required for densification. Additionally, this temperature can be lowered by decreasing the initial particle size via solvent-assisted ball milling, but the relationship between solvent choice, particle properties, sintering behavior, and ionic conductivity is not well understood. In this work, we systematically explore these parameters, showing that milling in commonly used protic solvents, such as alcohols, effectively decreases the particle size but results in lithium loss (through Li + /H + exchange) that leads to poor sintering. By contrast, milling in aprotic solvents with surfactant reduces the particle size to ~220 nm without lithium loss, enabling the fabrication of dense samples (5.1 g/cm 3 ) with good ionic conductivity (0.43 mS/cm at 25 °C) at a lower sintering temperature (1000 °C). We compare ionic conductivities and activation energies for samples prepared with different particle sizes and sintering temperatures and use multiphase-field simulations to identify the mass transport and microstructural mechanisms responsible for the observed sintering dependence on particle size. These results further clarify the relationship between processing parameters and performance and represent important progress toward overcoming fabrication challenges for these materials.

25 ENERGY STORAGE↗
DOE OSTI2022

Conversion Kinetics and Ionic Conductivity in Na-β”-Alumina + YSZ (Naβ”AY) Sodium Solid Electrolyte via Vapor Phase Conversion Process

Sodium ion batteries have been receiving increasing attention and may see potential revival in the near future, particularly in large-scale grid energy storage coupling with wind and solar power generation, due to the abundant sodium resources, low cost, and sufficiently high energy density. Among the known sodium ion conductors, the Na-β”-alumina electrolyte remains highly attractive because of its high ionic conductivity. This study focuses on the vapor phase synthesis of a Na-β”-Alumina + YSZ (Naβ”AY) composite sodium electrolyte, which has higher mechanical strength and stability than conventional single phase β”-Alumina. The objectives are the measurement of conversion kinetics through a newly developed weight-gain based model and the determination of sodium ionic conductivity in the composite electrolyte. Starting samples contained ~70 vol% α-Alumina and ~30 vol% YSZ (3 mol% Y 2 O 3 stabilized Zirconia) with and without a thin alumina surface layer made by sintering in air at 1600 °C. The sintered samples were placed in a powder of Na-β”-alumina and heat-treated at 1250 °C for various periods. Sample dimensions and weight were measured as a function of heat treatment time. The conversion of α-Alumina in the α-Alumina + YSZ composite into Naβ”AY occurred by coupled diffusion of sodium ions through Na-β”-alumina and of oxygen ions through YSZ, effectively diffusing Na2O. From the analysis of the time dependence of sample mass and dimensions, the effective diffusion coefficient of Na 2 O through the sample, D eff , was estimated to be 1.74 x 10 -7 cm2 s -1 , and the effective interface transfer parameter, k eff , was estimated as 2.33 x 10 -6 cm s -1 . By depositing a thin alumina coating layer on top of the bulk composite, the chemical diffusion coefficient of oxygen through single phase Na-β”-alumina was estimated as 4.35 x 10 -10 cm 2 s -1 . An AC impedance measurement was performed on a fully converted Naβ”AY composite, and the conductivity of the composite electrolyte was 1.3 x 10 -1 S cm -1 at 300 °C and 1.6 x 10 -3 S cm -1 at 25 °C, indicating promising applications in solid state or molten salt batteries at low to intermediate temperatures.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Optimal gas cooling with minimal aero-opticaldistortion for next generation high-average-power lasers (Progress report, Year 2)

Next-generation lasers that combine high-peak-power ultrashort pulses with high repetition rates have the potential to efficiently deliver the high-average-power outputs required for inertial fusion energy generation, laser-based particle acceleration, and to generate compact secondary x- and 𝛾-ray radiation sources, among others. The combination of long gain length with high surface-to-volume ratio to remove residual heat makes gas-cooled multi-slab amplifier heads an inherently aperture- and average power scalable technology that enables this new class of solid-state lasers, and their thermal management becomes the most pressing technical challenge. As the index-of refraction depends on the gas density, heat removal from the slab surfaces unavoidably entails scattering of propagated light from regions of high temperature fluctuations. The requirement to maximize convective heat extraction from the gain medium under the constraint of minimum optical aberration of the beam renders amplifier slab cooling a technological challenge at the intersection of aero-optics, fluid-mechanics and heat transfer. The goal of this research is to leverage computational fluid dynamics and aero optics simulations of different levels of fidelity to devise a numerical modeling and optimization framework for gas-cooled multi-slab amplifiers. The project will be conducted in close collaboration with the Advanced Photon Technologies Group at Lawrence Livermore National Laboratory, where a gas-cooled test stand for laser materials and thermal management structures will be developed and installed. The final goal of the collaborative effort is to manufacture and benchmark a physical prototype of an numerically optimized amplifier head design. Measurement data on solid-state and thermo-optical distortions will be used for the validation of the numerical models. The key technical challenge in this multi-objective design problem is that of balancing optimal heat removal with minimal optical distortion. To facilitate computationally efficient design optimization and, at the same time, deepen our basic understanding of the interaction of light with turbulence, a complementary study that combines high and low-fidelity flow simulations and aero-optical models is proposed. Along the lines of these two objectives and solution strategies, the project is organized into two thrusts.

42 ENGINEERING↗
DOE OSTI2025

Interwoven magnetic kagome metal overcomes geometric frustration

Magnetic kagome materials provide a platform for exploring magneto-transport phenomena, symmetry breaking and charge ordering driven by the intricate interplay among electronic structure, topology and magnetism. Yet geometric frustration in conventional kagome magnets limits their tunability. Here we propose a design strategy for interweaving quasi-one-dimensional magnetic Tb zigzag chains with non-magnetic Ti-based kagome bilayers in TbTi 3 Bi 4 . Comprehensive spectroscopic analyses reveal coexisting elliptical-spiral magnetic and spin-density-wave orders accompanied by a large ~90 meV band-folding gap. The combined magnetic and electronic state leads to a giant anomalous Hall conductivity of 10 5 Ω −1 cm −1 , which exceeds that observed in frustrated kagome analogues. These results establish TbTi 3 Bi 4 as a model system of magnetic kagome metals with strong electron–magnetism interactions and underscore the necessity of interweaving designed magnetic and charge layers separately to achieve tunable transport properties. This design strategy will enable the discovery of emergent quantum states and next-generation electronic materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

3D Lead-Organoselenide-Halide Perovskites and their Mixed-Chalcogenide and Mixed-Halide Alloys

Here, we incorporate Se into the 3D halide perovskite framework using the zwitterionic ligand: SeCYS ( + NH 3 (CH 2 ) 2 Se - ), which occupies both the X - and A + sites in the prototypical ABX 3 perovskite. The new organoselenide-halide perovskites: (SeCYS)PbX 2 (X=Cl, Br) expand upon the recently discovered organosulfide-halide perovskites. Single-crystal X-ray diffraction and pair distribution function analysis reveal the average structures of the organoselenide-halide perovskites, whereas the local lead coordination environments and their distributions were probed through solid-state 77 Se and 207 Pb NMR, complemented by theoretical simulations. Density functional theory calculations illustrate that the band structures of (SeCYS)PbX 2 largely resemble those of their S analogs, with similar band dispersion patterns, yet with a considerable band gap decrease. Optical absorbance measurements indeed show band gaps of 2.07 and 1.86 eV for (SeCYS)PbX 2 with X=Cl and Br, respectively. We further demonstrate routes to alloying the halides (Cl, Br) and chalcogenides (S, Se) continuously tuning the band gap from 1.86 to 2.31 eV–straddling the ideal range for tandem solar cells or visible-light photocatalysis. The comprehensive description of the average and local structures, and how they can fine-tune the band gap and potential trap states, respectively, establishes the foundation for understanding this new perovskite family, which combines solid-state and organo-main-group chemistry.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗