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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
NASA NTRS1992

Planar doped barrier subharmonic mixers

The Planar Doped Barrier (PDB) diode is a device consisting of a p(+) doping spike between two intrinsic layers and n(+) ohmic contacts. This device has the advantages of controllable barrier height, diode capacitance and forward to reverse current ratio. A symmetrically designed PDB has an anti-symmetric current vs. voltage characteristic and is ideal for use as millimeter wave subharmonic mixers. We have fabricated such devices with barrier heights of 0.3, 0.5 and 0.7 volts from GaAs and InGaAs using a multijunction honeycomb structure with junction diameters between one and ten microns. Initial RF measurements are encouraging. The 0.7 volt barrier height 4 micron GaAs devices were tested as subharmonic mixers at 202 GHz with an IF frequency of 1 GHz and had 18 dB of conversion loss. The estimated mismatch loss was 7 dB and was due to higher diode capacitance. The LO frequency was 100.5 GHz and the pump power was 8 mW.

Lee, T. H.↗
DOE OSTI2025

Ultrafast Oxygen Conduction in Sillén Oxychlorides

Oxygen ion conductors are crucial for enhancing the efficiency of various clean energy technologies, including fuel cells, solid oxide air batteries, electrolyzers, membranes, sensors, and more. In this study, a structure-similarity analysis of ≈62k oxygen-containing compounds identified the MBi 2 O 4 X (M = rare-earth element, X = halogen element) family as promising candidates for fast oxygen transport. Among these, LaBi 2 O 4 Cl is found as an ultrafast oxygen conductor with an ultralow migration barrier of 0.1 eV based on ab initio studies. Its 2D layered structure, featuring a “triple fluorite” layer, supports diffusion of both oxygen vacancies and interstitials. In addition to vacancy diffusion with a 0.1 eV barrier, ab initio studies show interstitial diffusion exhibits a modest barrier of 0.6–0.8 eV. Frenkel pairs are found to be the dominant defects in intrinsic LaBi 2 O 4 Cl, facilitating significant vacancy-mediated oxygen diffusion at elevated temperatures. With 2.8% oxygen vacancies, LaBi 2 O 4 Cl is predicted to achieve a conductivity of 0.3 S/cm at 25 °C in a single crystal. Experimental synthesis and characterization of polycrystalline LaBi 2 O 4 Cl and Sr-doped LaBi 2 O 4 Cl revealed conductivity exceeding that of YSZ and LSGM below 400 °C, with lower activation energies, achieving a total conductivity of 0.1−0.2 mS/cm at 300 °C. Here, while these results confirm its potential of fast oxygen transport, we suggest further experimental optimization of LaBi 2 O 4 Cl, including aliovalent doping and microstructure refinement, could significantly enhance its performance, facilitating fast oxygen conduction approaching room temperature.

Defects↗
NASA NTRS2022

Progress in InAs/InAsSb Superlattice Barrier Infrared Detectors

The InAs/InAsSb (Gallium-free) type-II strained-layer superlattice (T2SLS) has emerged in recent years as a viable infrared detector material. In particular, mid-wavelength InAs/InAsSb T2SLS focal plane array (FPA) based on the nBn detector architecture exhibits good operating characteristics at 160 K, demonstrating a considerably operating temperature advantage over InSb FPAs. In the long and very long cutoff wavelengths, InAs/InAsSb T2SLS detectors with n-type absorbers are limited in their attainable quantum efficiency (QE) due to shorter hole diffusion lengths and relatively modest absorption coefficients. We have explored long and very long wavelength InAs/InAsSb T2SLS complementary barrier infrared detectors (CBIRDs) that contain p-type absorber layers in order to take advantage of the longer electron diffusion length for QE enhancement. We also discuss recent development of the InAs/InAsSb T2SLS infrared detectors at the Jet Propulsion Laboratory for NASA Earth Science applications, including long-wavelength infrared FPAs for land imaging, and mid-wavelength infrared FPAs for CubeSat hyperspectral imaging.

Pagano, Thomas S.↗
DOE OSTI2024

Studying the Collective Functional Response of a Receptor in Alchemical Ligand Binding Free Energy Simulations with Accelerated Solvation Layer Dynamics

Ligand binding free energy simulations (LB-FES) that involve sampling of protein functional conformations have been longstanding challenges in research on molecular recognition. Particularly, modeling of the conformational transition pathway and design of the heuristic biasing mechanism are severe bottlenecks for the existing enhanced configurational sampling (ECS) methods. Inspired by the key role of hydration in regulating conformational dynamics of macromolecules, this report proposes a novel ECS approach that facilitates binding-associated structural dynamics by accelerated hydration transitions in combination with the lambda-exchange of free energy perturbation (FEP). Further, two challenging protein-ligand binding processes involving large configurational transitions of the receptor are studied, with hydration transitions at binding sites accelerated by Hamiltonian-simulated annealing of the hydration layer. Without the need for pathway analysis or ad hoc barrier flattening potential, LB-FES were performed with FEP/lambda-exchange molecular dynamics simulation at a minor overhead for annealing of the hydration layer. The LB-FES studies showed that the accelerated rehydration significantly enhances the collective conformational transitions of the receptor, and convergence of binding affinity calculations is obtained at a sweet-spot simulation time scale. Alchemical LB-FES with the proposed ECS strategy is free from the effort of trial and error for the setup and realizes efficient on-the-fly sampling for the collective functional response of the receptor and bound water and therefore presents a practical approach to high-throughput screening in drug discovery.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Systems and methods for thermal barrier coatings to modify engine component thermal characteristics

An engine component comprises one or more thermal barrier coatings applied to one or more areas of the engine component. The thermal barrier coatings reduce the temperature rate of change of the areas to which the thermal barrier coating is applied. Reducing the temperature rate of change can help reduce lattice structure damage caused by different temperatures in different areas of the engine component. The thermal barrier coating can be applied as a monolithic layer on a surface of the engine component or can be applied in different areas using patterns. The patterns allow for the tuning of the performance characteristics (temperature rate of change) of the areas of the engine component and can help reduce defect propagation, such as cracks, in the thermal barrier coating from one area of the thermal barrier coating to other areas of the thermal barrier coating.

Koci, Chad Palmer↗
DOE OSTI2025

Direct Deoxygenation of Phenol over Fe-Based Bimetallic Surfaces Using On-the-Fly Surrogate Models

We present an accelerated nudged elastic band (NEB) study of phenol direct deoxygenation (DDO) on Fe-based bimetallic surfaces using a recently developed Gaussian process regression (GPR) calculator. Our test calculations demonstrate that the GPR calculator achieves up to 3 times speedup compared to conventional density functional theory calculations while maintaining high accuracy, with energy barrier errors below 0.015 eV. Using GPR-NEB, we systematically examine the DDO mechanism on pure Fe(110) and surfaces modified with Co and Ni in both top and subsurface layers. Our results show that subsurface Co and Ni substitutions preserve favorable thermodynamics and kinetics for both C–O bond cleavage and C–H bond formation, comparable to those on the pure Fe(110) surface. In contrast, top-layer substitutions generally increase the C–O bond cleavage barrier, render the step endothermic, and result in significantly higher reverse reaction rates, making DDO unfavorable on these surfaces. This work demonstrates the effectiveness of GRR-accelerated transition state searches for complex surface reactions and provides insights into rational design of bimetallic catalysts for selective deoxygenation.

Aromatic compounds↗
DOE OSTI2025

Role of Histidine‐Containing Peptoids in Accelerating the Kinetics of Calcite Growth

Carbonate mineralization, the conversion of CO 2 into stable, thermodynamically favorable carbonate minerals, offers a promising strategy for permanent and environmentally friendly carbon storage, with minimal risk of long-term leakage and minimal monitoring requirements. Drawing inspiration from carbonic anhydrase (CA), a family of zinc-containing metalloenzymes that catalyze the hydration of CO 2 to bicarbonate and promote carbonate precipitation, a class of histidine-containing peptoids was designed that is capable of coordinating with Zn 2+ ions to act as CA mimetics for accelerating calcite step growth. In situ atomic force microscopy (AFM) measurements reveal that these peptoids significantly enhance step advancement, with a more pronounced effect observed when combined with Zn 2+ ions and under higher calcium-to-carbonate activity ratios, indicating that peptoids facilitate the incorporation of CO 3 2− ions at step edges. Solution NMR and 3D atomic force microscopy (3D AFM) analyses show that the coordination of peptoids with Zn 2+ promotes both the deprotonation of HCO 3 − to CO 3 2− and restructures the interfacial hydration layers of calcite, collectively lowering the activation barrier for step growth. These findings establish a design framework for sequence-defined polymers to regulate carbonate mineralization, offering promising applications in CO 2 capture and long-term storage.

CO2 mineralization↗
DOE OSTI2026

Bayesian discovery of optimal reduced order models from mechanistic and experimental data: A case study of Pd penetration in TRISO fuels using BISON

TRistructural ISOtropic (TRISO) particles rely on a silicon carbide (SiC) layer as the primary structural material and barrier to metallic fission products (FPs) release. Accurate prediction of palladium (Pd) transport and penetration is therefore critical for qualifying TRISO fuels for advanced reactors. The empirical correlation for Pd penetration in BISON is derived from historical particle-fuel data, but cannot explain the large scatter in the experimental data that arises from varying experimental conditions. To aid fuel qualification, we previously developed a mechanistic reduced order model (ROM) using BISON that resolves these dependencies. Here, in this work we build on that mechanistic ROM and perform validation and quantify its uncertainty using Bayesian uncertainty quantification (UQ). calibration against a suite of in-pile and out-of-pile experiments spanning particle compositions, geometries, and operating conditions, and we benchmark it against the empirical correlation. Bayesian UQ identifies influential parameters, calibrates them to data, and yields predictive intervals. Results show that while the empirical correlation can be tuned to fit a single experiment type, it transfers poorly; the mechanistic ROM sustains accuracy with credible uncertainty across disparate conditions. This demonstrates a practical path—via Bayesian UQ applied to mechanistic ROMs—to leverage single-effect experiments for inferring in-reactor behavior and supporting TRISO fuel qualification.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2025

Constraining Interlayer Slipping in P2-Type Layered Oxides with Oxygen Redox by Constructing Strong Covalent Bonds

Lattice oxygen redox (LOR) in P2-type layered oxides is an effective strategy to break through the limit of energy density of conventional cathodes due to its high redox potential (>4 V vs. Na + /Na) as well as extra capacity. Nevertheless, LOR induced local structure distortion and irreversible phase transitions cause serious electrochemical performance degradation, hindering the practical applications. In this work, we propose that the generation of the OP4 phase can be replaced with the Z phase by introducing Sb element with higher ionic potential and strong covalent bonds within the TMO 6 octahedron. Z phase transition is realized by constraining interlayer slipping between adjacent TM layers compared to OP4, which reduces the strain in the layered structure, lowers the Na+ diffusion energy barrier and creates more efficient Na+ diffusion channels. Consequently, Sb-substituted oxides demonstrates excellent kinetics, rate capability (79 mAh g -1 at 1 A g -1 ) in half cell and a high energy density of 487 Wh kg -1 (on cathode) in full cell.

25 ENERGY STORAGE↗
DOE OSTI2024

Arbitrary Low-Dimensional Film Transfer Enabled by GeO 2 Release Layer

Low-dimensional materials show great promise for enhanced computing and sensing performance in mission-relevant environments. However, integrating low-dimensional materials into conventional electronics remains a challenge. Here, we demonstrate a novel transfer method by which low-dimensional materials and their heterostructures can be transferred onto any arbitrary substrate. Our method relies on a water soluble GeO 2 substrate from which lowdimensional materials are transferred without significant perturbation. We apply the method to transfer a working electronic device based on a low-dimensional material. Process developments are achieved to enable the fabrication and transfer of a working electronic device, including the growth of high-k dielectric on GeO 2 by atomic layer deposition and inserting an indium diffusion barrier into the device gate stack. This work supports Sandia’s heterogeneous integration strategy to broaden the implementation of low-dimensional films and their devices.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Solutions to Droop and the Green Gap by Novel Carrier Injection

Long-wavelength (green, yellow, red) visible light-emitting diodes (LEDs) have historically been inefficient compared to blue light-emitters in the III-nitrides. This is due to many factors, including poor material quality due to the low growth temperatures required for high Incomposition InGaN quantum wells (QWs), and the polar nature of the III-nitride crystal structure. Spontaneous and piezoelectric polarization in the III-nitrides causes enhanced quantum-confined Stark effect (QCSE), which spatially separates electrons and holes and reduces radiative recombination (ie: light output) from the devices. Polarization in the crystal also induces additional potential barriers that electrons and holes must cross over before entering the QWs where they can recombine to emit light. Both of these polarization effects worsen as emission wavelength increases, making blue III-nitride LEDs are the most efficient and red III-nitride LEDs the least efficient. The focus of this project has been solving the latter polarization-related issue through the implementation of V-defects in long wavelength LEDs. V-defects are morphological defects which are commonly observed in c-plane III-nitrides. They are observed as hexagonal pyramid-shaped depressions on the c-plane surface, with six semipolar sidewalls. They typically form at the apex of threading dislocations (TDs) under conditions of kinetically-limited growth and low growth-temperature. They were initially thought to be detrimental to LED performance and much early work focused on eliminating them entirely from III-nitride devices. However, over the past decade work has emerged that indicate that they can improve LED performance by allowing electrons and holes to bypass the polarization-induced barriers present in the c-plane and directly enter the QWs of an LED. This is due to the semipolar nature of the V-defect sidewall: these sidewalls are thin and lack the polarization-induced barriers which prevent carriers easily moving between layers. V-defects have since been determined to be an efficient avenue by which to inject electrons and holes into the c-plane QWs where they can recombine to emit light. Throughout this project we have explored lateral injection through a variety of methods: simulation (Task 2), epitaxial growth of V-defect and non-V-defect LEDs (Tasks 1, 3, 4, 5, 6), and advanced characterization methods (Task 7). All tasks have been completed. A description of each task completed follows from this section.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
NASA NTRS1981

Abradable dual-density ceramic turbine seal system

A plasma sprayed dual density ceramic abradable seal system for direct application to the HPT seal shroud of small gas turbine engines. The system concept is based on the thermal barrier coating and depends upon an additional layer of modified density ceramic material adjacent to the gas flow path to provide the desired abradability. This is achieved by codeposition of inert fillers with yttria stabilized zirconia (YSZ) to interrupt the continuity of the zirconia struture. The investigation of a variety of candidate fillers, with hardness values as low as 2 on Moh's scale, led to the conclusion that solid filler materials in combination with a YSZ matrix, regardless of their hardness values, have a propensity for compacting rather than shearing as originally expected. The observed compaction is accompanied by high energy dissipation in the rub interaction, usually resulting in the adhesive transfer of blade material to the stationary seal member. Two YSZ based coating systems which incorported hollow alumino silicate spheres as density reducing agents were surveyed over the entire range of compositions from 100 percent filler to 100 percent YSZ. Abradability and erosion characteristics were determined, hardness and permeability characterized, and engine experience acquired with several system configurations.

Clingman, D. L.↗
NASA NTRS1981

Automated Plasma Spray (APS) process feasibility study

An automated plasma spray (APS) process was developed to apply two layer (NiCrAlY and ZrO2-12Y2O3) thermal barrier coatings to aircraft and stationary gas turbine engine blade airfoils. The APS process hardware consists of four subsystems: a mechanical positioning subsystem incorporating two interlaced six degree of freedom assemblies (one for coating deposition and one for coating thickness monitoring); a noncoherent optical metrology subsystem (for in process gaging of the coating thickness buildup at specified points on the specimen); a microprocessor based adaptive system controller (to achieve the desired overall thickness profile on the specimen); and commerical plasma spray equipment. Over fifty JT9D first stage aircraft turbine blade specimens, ten W501B utility turbine blade specimens and dozens of cylindrical specimens were coated with the APS process in preliminary checkout and evaluation studies. The best of the preliminary turbine blade specimens achieved an overall coating thickness uniformity of 53 micrometers (2.1 mils), much better than is achievable manually. Comparative evaluations of coating thickness uniformity for manually sprayed and APS coated specimens were performed. One of the preliminary turbine blade evaluation specimens was subjected to a torch test and metallographic evaluation. Some cylindrical specimens coated with the APS process survived up to 2000 cycles in subsequent burner rig testing.

Fetheroff, C. W.↗
NASA NTRS1984

Theoretical design of acoustic treatment for cabin noise control of a light aircraft

An analytical procedure has been used to design an acoustic treatment for cabin noise control of a light aircraft. Using this approach acoustic add-on treatments capable of reducing the average noise levels in the cabin by about 17 dB from the untreated condition are developed. The added weight of the noise control package is about 2 percent of the total gross take-off weight of the aircraft. The analytical model uses modal solutions wherein the structural modes of the sidewall and the acoustic modes of the receiving space are accounted for. The additional noise losses due to add-on treatments are calculated by the impedance transfer method. The input noise spectral levels are selected utilizing experimental flight data. The add-on treatments considered for cabin noise control include aluminum honeycomb panels, constrained layer damping tape, porous acoustic materials, noise barriers and limp trim panels. To reduce the noise transmitted through the double wall aircraft windows to acceptable levels, changes in the design of the aircraft window are recommended.

Vaicaitis, R.↗
NASA NTRS1985

The effect of oxidation on the high heat flux behavior of a thermal barrier coating

The effect of oxidation on the high heat flux behavior of a thermal barrier coating was evaluated by cyclically exposing preoxidized specimens to a 3000 C nitrogen plasma. The thermal barrier coatings consisted of a 0.025 cm layer of air-plasma-sprayed ZrO2-7 percent Y2O3 and a 0.012 cm layer of low pressure-plasma-sprayed NiCoCrAlY applied over 0.13 cm diameter B1900+Hf cylindrical substrates. A gradient of 800 C is produced across the ceramic layer in each 0.5 second exposure. This is much more severe than the gradient encountered on a gas turbine engine. Prior to exposure, the specimens were preoxidized at 1200 C for time from 0 to 20 hours. These coatings were found to be tolerant to the high heat flux plasma flame for all but the most severe preoxidations. However, life degraded rapidly for preoxidation times in excess of 15 hours at 1200 C. A log-log plot of cycles-to-failure vs estimated oxidative weight gain yield a straight or nearly straight line, and this line could be rationalized using an oxidation-based model that was developed previously for low heat flux applications.

Miller, Robert A.↗
NASA NTRS1991

Heterojunction-Internal-Photoemission Infrared Detectors

New type of photodetector adds options for design of imaging devices. Heterojunction-internal-photoemission (HIP) infrared photodetectors proposed for incorporation into planar arrays in imaging devices required to function well at wavelengths from 8 to 17 micrometers and at temperatures above 65 K. Photoexcited electrons cross energy barrier at heterojunction and swept toward collection layer. Array of such detectors made by etching mesa structures. HIP layers stacked to increase quantum efficiency. Also built into integrated circuits including silicon multiplexer/readout circuits.

Maserjian, Joseph↗
NASA NTRS2005

Low-Thermal-Conductivity Pyrochlore Oxide Materials Developed for Advanced Thermal Barrier Coatings

When turbine engines operate at higher temperatures, they consume less fuel, have higher efficiencies, and have lower emissions. The upper-use temperatures of the base materials (superalloys, silicon-based ceramics, etc.) used for the hot-section components of turbine engines are limited by the physical, mechanical, and corrosion characteristics of these materials. Thermal barrier coatings (TBCs) are applied as thin layers on the surfaces of these materials to further increase the operating temperatures. The current state-of-the-art TBC material in commercial use is partially yttria-stabilized zirconia (YSZ), which is applied on engine components by plasma spraying or by electron-beam physical vapor deposition. At temperatures higher than 1000 C, YSZ layers are prone to sintering, which increases thermal conductivity and makes them less effective. The sintered and densified coatings can also reduce thermal stress and strain tolerance, which can reduce the coating s durability significantly. Alternate TBC materials with lower thermal conductivity and better sintering resistance are needed to further increase the operating temperature of turbine engines.

Bansal, Narottam P.↗
NASA NTRS2017

P-Compensated and P-Doped Superlattice Infrared Detectors

Barrier infrared detectors configured to operate in the long-wave (LW) infrared regime are provided. The barrier infrared detector systems may be configured as pin, pbp, barrier and double heterostructrure infrared detectors incorporating optimized p-doped absorbers capable of taking advantage of high mobility (electron) minority carriers. The absorber may be a p-doped Ga-free InAs/InAsSb material. The p-doping may be accomplished by optimizing the Be doping levels used in the absorber material. The barrier infrared detectors may incorporate individual superlattice layers having narrower periodicity and optimization of Sb composition to achieve cutoff wavelengths of.about.10.mu.m.

Khoshakhlagh, Arezou↗