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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 397 records · Page 22
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Impurity screening behavior of the high-field side scrape-off layer in near-double-null configurations: prospect for mitigating plasma-material interactions on RF actuators and first-wall components

The impurity screening response of the high-field side (HFS) scrape-off layer (SOL) to localized nitrogen injection is investigated on Alcator C-Mod for magnetic equilibria spanning lower-single null, double-null and upper single null configurations under otherwise identical plasma conditions. L-mode, EDA H-mode and I-mode discharges are investigated. HFS impurity screening is found to depend on magnetic flux balance and the direction of B×?B relative to the most active divertor. Impurity ‘plume’ emission patterns indicate that both parallel and perpendicular (E×B) flows in the SOL contribute to the ‘flushing’ of impurities towards the active divertor, thereby affecting the overall impurity screening behavior. Despite the fact that the HFS scrape-off layer is extremely narrow in near-double-null configurations, this SOL is able to screen locally injected nitrogen at least as effectively as the low-field side (LFS) SOL – up to a factor of 10 more effective, depending on specific plasma conditions and whether the magnetic geometry produces parallel flows that work with or against E×B flows. For situations in which the E×B drift of the impurity ions opposes parallel flow toward the primary divertor, HFS impurity screening is found to be least effective. When E×B drifts assist parallel flow toward the primary divertor, HFS impurity screening is found to be very effective. These data support the idea of placing RF actuators and close-fitting wall components on the high-field side of the tokamak. With this configuration, near-double-null magnetic topologies may be used for active control of plasma parameters at the antenna/plasma interface for optimal RF coupling, mitigate the generation of local impurities from plasma-material interactions and, taking advantage of favorable plasma flows and good screening properties of the HFS SOL, further minimize the impact of wall-born impurity sources on the plasma core.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Accelerated Discovery of Cost-Effective Photoabsorber Materials for Near-Infrared (λ = 1600 nm) Photodetector Applications

Current infrared sensing devices are based on costly materials with relatively few viable alternatives known. To identify promising candidate materials for infrared photodetection, we have developed a high-throughput screening methodology based on high-accuracy r 2 SCAN and HSE calculations in density functional theory. Using this method, we identify ten already synthesized materials between the inverse perovskite family, the barium silver pnictide family, the alkaline pnictide family, and ZnSnAs 2 as top candidates. Among these, ZnSnAs 2 emerges as the most promising candidate due to its experimentally verified band gap of 0.74 eV at 0 K and its cost-effective synthesis through Bridgman growth. BaAgP also shows potential with an HSE-calculated band gap of 0.64 eV, although further experimental validation is required. Lastly, we discover an additional material, Ca 3 BiP, which has not been previously synthesized, but exhibits a promising optical spectra and a band gap of 0.56 eV. The method applied in this work is sufficiently general to screen wider bandgap materials in high-throughput and now extended to narrow-band gap materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

High Performance non-PGM Transition Metal Oxide ORR Catalysts of PEMFCs

This project was designed to develop acid-stable PGM-free transition metal oxide oxygen reduction reaction (ORR) electrocatalysts to meet or exceed the performance and durability of the DOE 2020 Technical Targets for platinum-group metal (PGM) free electrocatalysts from first-principles to incorporation into membrane-electrode assemblies (MEAs) for polymer electrolyte membrane (PEM) fuel cells. The planned project was to accomplish this goal with a multi-step approach: 1) materials modeling and experimental screening to identify acid-stable oxides with high ORR activity, 2) optimization of catalyst particle size and catalyst/carbon/ionomer catalyst layer composition, 3) fabrication of MEAs for performance and durability testing. During the course of this project: 1) acid-stability descriptors were developed for manganese oxides; 2) a family of acid-stable multicomponent oxides based on antimony were developed; 3) a flexible synthesis for the formation of nanocrystalline nonstoichiometric oxides was developed; 4) limited ORR activity but modest and improving oxygen evolution reaction (OER) activity was measured for multicomponent antimony oxides. The project was programmed into five technical tasks: The development of acid-stable ORR electrocatalytic oxides through 1) identification and optimization of acid-stable oxide compositions, and 2) electrochemical characterization; 3) optimization of catalyst layer composition for MEAs using identified ORR electrocatalysts; 4) MEA fabrication and performance testing to result in performance of 44 mA-cm-2 at 0.9 V vs. RHE; and 5) accelerated-stress testing of optimized MEAs. Because no acid-stable oxide was identified with the requisite activity for ORR (4.4 µA-cm-2oxide intrinsic activity at 0.9 V vs. RHE) within the time and budget allotted in Tasks 1 and 2, the project was halted at the end of phase 1, with no activity in Tasks 3-5. The research output, while not succeeding in developing ORR electrocatalysts, advanced the development of acid-stable oxide materials, showing potential for further improvement as OER electrocatalysts.

08 HYDROGEN↗
DOE OSTI2023

Evidence of high-temperature exciton condensation in a two-dimensional semimetal

Electrons and holes can spontaneously form excitons and condense in a semimetal or semiconductor, as predicted decades ago. This type of Bose condensation can happen at much higher temperatures in comparison with dilute atomic gases. Two-dimensional (2D) materials with reduced Coulomb screening around the Fermi level are promising for realizing such a system. Here we report a change in the band structure accompanied by a phase transition at about 180 K in single-layer ZrTe 2 based on angle-resolved photoemission spectroscopy (ARPES) measurements. Below the transition temperature, gap opening and development of an ultra-flat band top around the zone center are observed. This gap and the phase transition are rapidly suppressed with extra carrier densities introduced by adding more layers or dopants on the surface. The results suggest the formation of an excitonic insulating ground state in single-layer ZrTe 2 , and the findings are rationalized by first-principles calculations and a self-consistent mean-field theory. Our study provides evidence for exciton condensation in a 2D semimetal and demonstrates strong dimensionality effects on the formation of intrinsic bound electron–hole pairs in solids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Scanning Probe Microscope to Map Thermal and Thermoelectric Properties of Combinatorial Materials

The combinatorial methodology offers a high-throughput process for developing radiation-resistant sensor materials for nuclear energy applications through the synthesis and screening of large numbers of compositions and processing conditions in a single process. The combinatorial materials fabrication coupled with an automated screening process enables us to identify the optimal materials composition and processing conditions that yield both desired properties and required irradiation resistance in the most efficient and economic manner. The report focuses on the development of scanning probe technique to map with high resolution the thermal conductivity, Seebeck coefficient and electrical conductivity of combinatory materials with gradient compositions, which has been a key challenge in combinatory materials science. The above three properties play important roles in many sensor materials for nuclear energy applications.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2025

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

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

Science & Technology - Other Topics↗
DOE OSTI2020

Ab initio self-energy embedding for the photoemission spectra of NiO and MnO

The accurate ab initio simulation of periodic solids with strong correlations is one of the grand challenges of condensed matter. While mature methods exist for weakly correlated solids, the ab initio description of strongly correlated systems is an active field of research. In this work, we show results for the single-particle spectral function of the two correlated $\textit{d}$-electron solids NiO and MnO from self-energy embedding theory. Unlike earlier work, the theory does not use any adjustable parameters and is fully ab initio, while being able to treat both the strong correlation and the nonlocal screening physics of these materials. Here, we derive the method, discuss aspects of the embedding and choices of physically important orbitals, and compare our results to x-ray and angle-resolved photoemission spectroscopy as well as bremsstrahlung-isochromat spectroscopy.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Catalyst-Specific Accelerated Stress Tests in Proton Exchange Membrane Low-Temperature Electrolysis for Intermittent Operation

Device-level stress tests are developed that focus on anode catalyst layer degradation and future anticipated operating conditions, including intermittent load and reduced platinum group metal content. Square-wave cycles with an upper load limit of 2.5 A cm -2 are utilized to screen commercial iridium (Ir) materials. Performance losses are primarily due to decreasing kinetics and are accompanied by catalyst migration into the membrane, worsening catalyst/ionomer integration, and weakening of the catalyst/membrane interface. For ruthenium-containing catalysts, the in situ performances are higher but durabilities lower than Ir baselines, and any performance advantage is lost within the test. Increased loss is likely due to the higher dissolution rate; microscopy confirmed greater degrees of ruthenium migration. For Ir metal or mixed oxides, ex situ activity improvements generally did not translate to in situ performance. The durability, however, is significantly lower and the loss rate increased from 3 (oxide) to 9 (metal) μ V cycle -1 . These results are consistent with historical findings in literature, rationalize the continued use of iridium oxide as a baseline catalyst, and demonstrate that traditional catalyst development approaches may not improve device-level durability when focused on low-cost applications. A shift in focus may therefore be more effective at improving catalyst utilization and lessening load requirements.

08 HYDROGEN↗
DOE OSTI2020

Cost Efficient and Highly Weather-Resistant Solar Panel Backsheet Produced through Continuous Co-Extrusion Processing

The efficient generation and delivery of ‘clean energy” through photovoltaic (PV) technology relies heavily on the cost, performance and reliability of solar panels, along with the individual components used in assembly of those panels. In order to continue towards the Department of Energy’s (DOE) goals of driving costs down, the lifetime of high-output power generation equipment (i.e. solar modules) must be extended to reduce costs associated with power output degradation and replacement of failed or degraded panels. One of the major sources of module failures in the past 30 years has been the failure of the solar panel backsheet. Failure of this component causes severe output losses due to oxidation and yellowing of the module while creating safety concerns as the major electrical insulation of the module is compromised. Tomark-Worthen LLC was formed in 2012 with the goal of designing and manufacturing novel PV backsheets and encapsulants that would be produced in the United States of America and exceed expectations of domestic and international module producers. These backsheets would improve upon known backsheet design failures (i.e. Isovoltaic’s AAA backsheet) and create domestic manufacturing jobs in the PV sector. This goal became a reality with a first-generation product in 2018 and now, with the support of the DOE, Tomark-Worthen has launched a second-generation product known as PhotoMark® Reflections™ 205-3 and 360-3. This 2+ year effort began in late 2017 with a screening of potential polymeric materials and backsheet structural designs. Performance evaluations of each material provided the necessary data needed to select the proper material combinations and move forward into the design of the manufacturing process. These decisions were made by teaming with a local university, well-respected government laboratories, and private research organizations who provided the tools necessary to predict long-term performance of these materials in much shorter periods of time. Once the go/no-go criteria were met at the mid-point of the project, the effort transitioned to predicting 30+ year performance, achieving certifications, and improving manufacturing efficiencies designed to lower costs in order to be competitive in a cost-driven market. Major project accomplishments include recognition of the new backsheet by Underwriters Laboratories (UL) and international certification for 1000V and 1500V modules by TUV Sud. Both 1000V and 1500V products have been proven on several module manufacturing lines and initial customer orders have been received by both domestic and international module producers. Accelerated exposure testing has shown that the performance of this backsheet exceeds the prior polyamide-based backsheet known to fail in the field. Cost-models and initial customer orders have shown the ability to produce this backsheet at a cost acceptable to many domestic manufacturers, while International costs for standard backsheet remains extremely low. Tomark-Worthen remains one of the only U.S. companies manufacturing backsheet domestically and this has drawn interest from many domestic module manufacturers looking to improve their material supply logistics by avoiding long lead times and custom’s headaches while avoiding current tariffs on Chinese-made components. Along with the launch of a new PV backsheet, this project has provided a critical deliverable to the PV R&D community. This deliverable is the knowledge that not all polyamide-containing backsheets are doomed to failure as the earlier versions did. There has been a fear amongst the PV community to consider these materials due to the failure of one design. This effort has brought a new level of interest to the scientific community as it has been shown that polyamides can be used successfully in a well-designed backsheet. As we move forward from this project, we are excited to see how backsheet technology and manufacturing in the U.S. will continue to progress and grow.

14 SOLAR ENERGY↗
NASA NTRS1977

Toxicological aspects of the Skylab program

A current state-of-the-art trace gas removal technology is demonstrated that provides for carbon monoxide removal through an outgassing screening program for nonmetallic materials of the Skylab cabin interior. Material selection included both outgassing data and LD sub 50 information, as well as chemical analyses on pyrolysis products to prevent toxic inhalation exposures of spacecrews.

Rippstein, W. J., Jr.↗
NASA NTRS1978

Flash-fire propensity of rigid foam insulation

Twelve samples of rigid foam insulation were evaluated for flash-fire propensity, using the USF flash-fire screening test method. These materials exhibited little or no flash-fire propensity under these particular test conditions.

Hilado, C. J.↗
NASA NTRS1979

Design, fabrication and test of graphite/polyimide composite joints and attachments for advanced aerospace vehicles

The design and evaluation of built-up attachments and bonded joint concepts for use at elevated temperatures is documented. Joint concept screening, verification of GR/PI material, fabrication of design allowables panels, definition of test matrices, and analysis of bonded and bolted joints are among the tasks completed. The results provide data for the design and fabrication of lightly loaded components for advanced space transportation systems and high speed aircraft.

Koumal, D. E.↗
NASA NTRS1982

Advanced Gas Turbine (AGT) powertrain system development for automotive applications

Topics covered include the AGT 101 engine test; compressor design modification; cold air turbine testing; Mod 1 alloy turbine rotor fabrication; combustion aspects; regenerator development; and thermal screening tests for ceramic materials. The foil gas bearings, rotor dynamics, and AGT controls and accessories are also considered.

Source record↗
NASA NTRS1983

Development of a Polysilicon Process Based on Chemical Vapor Deposition of Dichlorosilane in an Advanced Siemen's Reactor

Dichlorosilane (DCS) was used as the feedstock for an advanced decomposition reactor for silicon production. The advanced reactor had a cool bell jar wall temperature, 300 C, when compared to Siemen's reactors previously used for DCS decomposition. Previous reactors had bell jar wall temperatures of approximately 750 C. The cooler wall temperature allows higher DCS flow rates and concentrations. A silicon deposition rate of 2.28 gm/hr-cm was achieved with power consumption of 59 kWh/kg. Interpretation of data suggests that a 2.8 gm/hr-cm deposition rate is possible. Screening of lower cost materials of construction was done as a separate program segment. Stainless Steel (304 and 316), Hastalloy B, Monel 400 and 1010-Carbon Steel were placed individually in an experimental scale reactor. Silicon was deposited from trichlorosilane feedstock. The resultant silicon was analyzed for electrically active and metallic impurities as well as carbon. No material contributed significant amounts of electrically active or metallic impurities, but all contributed carbon.

Arevidson, A. N.↗
NASA NTRS2013

The Value of Workmanship Standards: What we Want, What we Ask For, What we Get

The Workmanship Standards serve to force positive outcomes rather than to depend only on finding and repairing defects. The Workmanship requirements address all avenues that can introduce defects or allow them to exist at the next level of integration: design, materials, processes, process control, screening.

Plante, Jeannette↗
NASA NTRSDate not supplied

Predicting Char Yield of High-Temperature Resins

A simulation technique has been developed for predicting the char yield of organic resins during high-temperature processing. In silico methods can aid in the screening of new advanced materials for a number of important properties, but no chemistry-sensitive protocol currently exists for predicting the important experimental value of char yield. The proposed method utilizes a reactive force field (ReaxFF) to model the chemical transformation of precursor monomers into carbonized structures during three processing stages: ramp-up to pyrolysis temperatures (~3000 K), pyrolysis, and quenching. Achieving good agreement with experimental char yields requires continuous removal of small by-product molecules to mimic outgassing, and the application of high pressure to encourage the formation of a dense, glassy network. Six different resin chemistries were investigated: an ethynyl, a phenylethynyl, a cyanate ester, a phthalonitrile, acrylonitrile, and adamantane. These candidates represent a diverse group of precursors with respect to initial cyclic content, presence of heteroatoms, and types of reactive groups. The protocol developed accurately predicts the relative char yield between the investigated chemistries and provides quantitative agreement with experimental values, especially for high char yield resins. Several simulated properties of the carbonized structures are compared with experimental results, including outgassing products, morphology of the final chemical configurations, cyclic content, and mechanical properties.

polymer simulations, molecular dynamics↗
DOE OSTI2022

Deep Generative Models for Materials Discovery and Machine Learning-Accelerated Innovation

Machine learning and artificial intelligence (AI/ML) methods are beginning to have significant impact in chemistry and condensed matter physics. For example, deep learning methods have demonstrated new capabilities for high-throughput virtual screening, and global optimization approaches for inverse design of materials. Recently, a relatively new branch of AI/ML, deep generative models (GMs), provide additional promise as they encode material structure and/or properties into a latent space, and through exploration and manipulation of the latent space can generate new materials. These approaches learn representations of a material structure and its corresponding chemistry or physics to accelerate materials discovery, which differs from traditional AI/ML methods that use statistical and combinatorial screening of existing materials via distinct structure-property relationships. However, application of GMs to inorganic materials has been notably harder than organic molecules because inorganic structure is often more complex to encode. In this work we review recent innovations that have enabled GMs to accelerate inorganic materials discovery. We focus on different representations of material structure, their impact on inverse design strategies using variational autoencoders or generative adversarial networks, and highlight the potential of these approaches for discovering materials with targeted properties needed for technological innovation.

36 MATERIALS SCIENCE↗