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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Mixed Ionic Electronic Conducting Quaternary Perovskites: Materials by Design for Solar Thermochemical Hydrogen

The innovative research conducted by Arizona State University and Princeton University in the project "Mixed Ionic-Electronic Conducting Quaternary Perovskites: Materials by Design for Solar Thermochemical Hydrogen" marks a significant stride forward in thermochemical water splitting. Through an intricate blend of computational design and experimental validation, the project delved into the promising potential of Mixed Ionic Electronic Conducting (MIEC) perovskites. These complex materials, characterized by their unique redox-active nature and adaptability in stoichiometry, present a promising frontier for efficient solar thermochemical hydrogen production. Firstly, the research enhanced the science by utilizing state-of-the-art computational methodologies to unravel the nuanced chemical potentials of MIEC perovskites. By simulating various off-stoichiometric scenarios and redox conditions, the team was able to predict material behaviors under diverse environmental conditions, a feat unachievable through conventional experimental methodologies alone. This approach not only fast-tracks the material screening process, significantly reducing the time from laboratory re-search to practical application, but also uncovers trends and correlations that are pivotal for future materials innovation. Regarding technical effectiveness, the project stands out in its economic feasibility. Traditional methods of materials discovery are often marred by high costs and extensive timeframes, owing to the iterative nature of experimental processes. However, by employing theoretical computations and validating these findings with targeted experiments, the project introduced a cost-effective paradigm for materials discovery and the first ever prediction, synthesis, and preliminary validation of a material solely from computational and theoretical considerations. This synergy between computation and experimentation expedites the discovery of optimal materials conducive to high-efficiency solar-to-hydrogen conversion processes. Furthermore, the public stands to benefit substantially from this research. The success of MIEC perovskites in solar thermochemical applications heralds a shift towards lower cost and lower electricity input for clean hydrogen production, hence potentially impacting climate and energy resilience. By improving the efficiency of solar-to-hydrogen conversions, the research paves the way for reduced dependency on fossil fuels, addressing the urgent global need for accessible and renewable energy sources. Moreover, the project's advancements contribute to scientific literacy in renewable energy technologies, empowering society through knowledge and spurring future innovations. In essence, this research project demonstrates significant progress in the realm of advanced water splitting through solar thermochemistry. Through its groundbreaking approaches in computational materials science and its implications for real-world applications, it holds the promise of a cleaner, more energy-resilient future.

08 HYDROGEN↗
DOE OSTI2025

Stable Diacid Coordinated Quaternary Ammonium Polymers for 80-230 °C Fuel Cells

Current automotive fuel cells that use sulfonated polymer-based proton exchange membranes are challenging to operate at > 100 °C without humidification. In this project, we developed polymer electrolyte fuel cells that run at > 100 °C without humidification using a novel class of proton exchange membranes made from thermos-oxidatively stable acid-coordinated quaternary ammonium polymers. These fuel cells remove the external humidifiers/demisters and reduce the size of radiators, thus vastly simplifying fuel cell integration, which increases tolerance to impurities and improves electrode kinetics of catalysts. Operating fuel cells without hydration has a significant benefit on fuel cell cost and economic feasibility was investigated by comparing existing fuel cell systems. This project bridges the scale-up process to manufacture the fuel cell component through the U.S. DOE L’Innovator project sponsored by the U.S. DOE Hydrogen and Fuel Cell Technologies Office (HFTO).

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2021

Quaternary Semiconductor Cd1−xZnxTe1−ySey for High-Resolution, Room-Temperature Gamma-Ray Detection

The application of Cd0.9Zn0.1Te (CZT) single crystals, the primary choice for high-resolution, room-temperature compact gamma-ray detectors in the field of medical imaging and homeland security for the past three decades, is limited by the high cost of production and maintenance due to low detector grade crystal growth yield. The recent advent of its quaternary successor, Cd0.9Zn0.1Te1−ySey (CZTS), has exhibited remarkable crystal growth yield above 90% compared to that of ~33% for CZT. The inclusion of Se in appropriate stoichiometry in the CZT matrix is responsible for reducing the concentration of sub-grain boundary (SGB) networks which greatly enhances the compositional homogeneity and growth yield. SGB networks also host defect centers responsible for charge trapping, hence their reduced concentration ensures minimized charge trapping. Indeed, CZTS single crystals have shown remarkable improvement in electron charge transport properties and energy resolution over CZT detectors. However, our studies have found that the overall charge transport in CZTS is still limited by the hole trapping. In this article, we systematically review the advances in the CZTS growth techniques, its performance as room-temperature radiation detector, and the role of defects and their passivation studies needed to improve the performance of CZTS detectors further.

36 MATERIALS SCIENCE↗
DOE OSTI2022

First-Principles Calculations of Thermoelectric Transport Properties of Quaternary and Ternary Bulk Chalcogenide Crystals

Chalcogenide crystals have a wide range of applications, especially as thermoelectric materials for energy conversion. Thermoelectric materials can be used to generate an electric current from a temperature gradient based on the Seebeck effect and based on the Peltier effect, and they can be used in cooling applications. Using first-principles calculations and semiclassical Boltzmann theory, we have computed the Seebeck coefficient, electrical conductivity, electronic thermal conductivity, power factor, and figure of merit of 30 chalcogenide crystals. A Quantum Espresso package is used to calculate the electronic properties and locate the Fermi level. The transport properties are then calculated using the BoltzTraP code. The 30 crystals are divided into two groups. The first group has four crystals with quaternary composition (A 2 BCQ 4 ) (A = Tl; B = Cd, Hg; C = Si, Ge, Sn; Q = S, Se, Te). The second group contains 26 crystals with the ternary composition (A’B’Q 2 ) (A’ = Ag, Cu, Au, Na; B’ = B, Al, Ga, In; Q = S, Se, Te). Among these 30 chalcogenide crystals, the results for 11 crystals: Tl 2 CdGeSe 4 , Tl 2 CdSnSe 4 , Tl 2 HgSiSe 4 , Tl 2 HgSnS 4 , AuBSe 2 , AuBTe 2 , AuAlTe 2 , AuGaTe 2 , AuInTe 2 , AgAlSe 2 , and AgAlTe 2 are revealed for the first time. In addition, temperature-dependent transport properties of pure and doped AgSbSe 2 and AgSbTe 2 crystals with dopant compositions of AgSb 0.94 Cd 0.06 Te 2 and AgSbTe 1.85 Se 0.15 were explored. These results provide an excellent database for bulk chalcogenides crucial for a wide range of potential applications in renewable energy fields.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

A Modified Embedded-Atom Method Potential for a Quaternary Fe-Cr-Si-Mo Solid Solution Alloy

Ferritic-martensitic steels, such as T91, are candidate materials for high-temperature applications, including superheaters, heat exchangers, and advanced nuclear reactors. Considering these alloys’ wide applications, an atomistic understanding of the underlying mechanisms responsible for their excellent mechano-chemical properties is crucial. Here, we developed a modified embedded-atom method (MEAM) potential for the Fe-Cr-Si-Mo quaternary alloy system—i.e., four major elements of T91—using a multi-objective optimization approach to fit thermomechanical properties reported using density functional theory (DFT) calculations and experimental measurements. Elastic constants calculated using the proposed potential for binary interactions agreed well with ab initio calculations. Furthermore, the computed thermal expansion and self-diffusion coefficients employing this potential are in good agreement with other studies. This potential will offer insightful atomistic knowledge to design alloys for use in harsh environments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Designing Quaternary and Quinary Refractory-Based High-Entropy Alloys: Statistical Analysis of Their Lattice Distortion, Mechanical, and Thermal Properties

The rapid evolution in materials science has resulted in a significant interest in high-entropy alloys (HEAs) for their unique properties. This study focuses on understanding both quaternary and quinary body-centered cubic (BCC) of 12 refractory-based HEAs, and on analysis of their electronic structures, lattice distortions, mechanical, and thermal properties. A comprehensive assessment is undertaken by means of density functional theory (DFT)-based first principles calculations. It is well known that multiple constituents lead to notable lattice distortions, especially in quinary HEAs. This distortion, in turn, has significant implications on the electronic structure that ultimately affect mechanical and thermal behaviors of these alloys such as ductility, lattice thermal conductivity, and toughness. Our in-depth analysis of their electronic structures revealed the role of valence electron concentration and its correlation with bond order and mechanical properties. Local lattice distortion (LD) was investigated for these 12 HEA models. M1 (WTiVZrHf), M7 (TiZrHfW), and M12 (TiZrHfVNb) have the highest LD whereas the models M3 (MoTaTiV), M5 (WTaCrV), M6 (MoNbTaW), and M9 (NbTaTiV) have the less LD. Furthermore, we investigated the thermal properties focusing on Debye temperature (ΘD), thermal conductivity (κ), Grüneisen parameter (γα), and dominant phonon wavelength (λdom). The NbTaTiV(M9) and TiVNbHf(M10) models have significantly reduced lattice thermal conductivities (κL). This reduction is due to the mass increase and strain fluctuations, which in turn signify lattice distortion. The findings not only provide an understanding of these promising materials but also offer guidance for the design of next-generation HEAs with properties tailored for potential specific applications.

Materials Science↗
NASA NTRS1974

Development of a wideband pulse quaternary modulation system

Laboratory data verifying the pulse quaternary modulation (PQM) theoretical predictions is presented. The first laboratory PQM laser communication system was successfully fabricated, integrated, tested and demonstrated. System bit error rate tests were performed and, in general, indicated approximately a 2 db degradation from the theoretically predicted results. These tests indicated that no gross errors were made in the initial theoretical analysis of PQM. The relative ease with which the entire PQM laboratory system was integrated and tested indicates that PQM is a viable candidate modulation scheme for an operational 400 Mbps baseband laser communication system.

Federhofer, J. A.↗
NASA NTRS1977

Quaternary geologic map of Minnesota

The Quaternary Geologic Map of Minnesota is a compilation based both on the unique characteristics of satellite imagery and on the results of previous field investigations, both published and unpublished. The use of satellite imagery has made possible the timely and economical construction of this map. LANDSAT imagery interpretation proved more useful than expected. Most of the geologic units could be identified by extrapolating from specific sites where the geology had been investigated into areas where little was known. The excellent geographic registry coupled with the multi-spectral record of these images served to identify places where the geologic materials responded to their ecological environment and where the ecology responded to the geologic materials. Units were well located on the map at the scale selected for the study. Contacts between till units could be placed with reasonable accuracy. The reference points that were used to project delineations between units (rivers, lakes, hills, roads and other features), which had not been accurately located on early maps, could be accurately located with the help of the imagery. The tonal and color contrasts, the patterns reflecting geologic change and the resolution of the images permitted focusing attention on features which could be represented at the final scale of the map without distraction by other interesting but site-specific details.

Goebel, J. E.↗
NASA NTRS1978

Quaternary geology of the Channeled Scabland and adjacent areas

The quaternary history of the channeled scabland is characterized by discrete episodes of catastrophic flooding and prolonged periods of loess accumulation and soil formation. The loess sequence was correlated with Richmond's Rocky Mountain glacial chronology. At least five major catastrophic flood events occurred in the general vicinity of the channeled scabland. The earliest episode occurred prior to the extensive deposition of the Palouse formation. The last major episode of flooding occurred between about 18,000 and 13,000 years ago. It probably consisted of two outbursts from glacial Lake Missoula.

Baker, V. R.↗
NASA NTRS1981

Ar-40-Ar-39 and Rb-Sr age determinations on Quaternary volcanic rocks

Ages of leucite and biotite separates from samples of the potassic volcanics of the Roman Comagmatic region are derived by the stepwise degassing variant of the Ar-39-Ar-40 dating method and compared with those derived from Rb-Sr dating in order to evaluate the abilities of the methods to date Quaternary geological events. Six of the leucite separates are found to contain Ar with very high bulk 40/36 ratios and to have well correlated Ar-40 and Ar-39 contents, yielding ages of approximately 338,000 years. Two leucites observed to contain Ar with lower bulk 40/36 ratios and Ar-40/Ar-36 ratios significantly lower than atmospheric are found to have ages in substantial agreement with those of the other leucites despite the uncertainty in the composition of the trapped component. Ages obtained for the biotites are not as precise as those of the leucites, due to difficulties in obtaining a good separation of in situ radiogenic Ar-40 from trapped Ar-40. Ages determined from Rb-Sr measurements for selected tuff samples are found to be in good agreement with the Ar-40-Ar-39 ages of the leucites. Results demonstrate the possibility of attaining precisions of better than 5% in the dating of rocks 350,000 years old by both the Ar-40-Ar-39 and the Rb-Sr methods.

Radicati Di Brozolo, F.↗
NASA NTRS1982

Eutectic equilibria in the quaternary system Fe-Cr-Mn-C

The constitution of the quaternary system, Fe-Cr-Mn-C and to a lesser extent of the quinary system, Fe-Cr-Mn-Al-C were examined for in situ composite alloy candidates. Multivariant eutectic compositions were determined from phase equilibria studies wherein M7C3 carbides (approximately 30% by volume) formed from the melt within gamma iron. An extended field of the hexagonal carbide, (Cr, Fe, Mn)7 C3, was found without undergoing transformation to the orthorhombic structure. Increasing stability for this carbide was found for higher ratios of Cr/Fe(+) Cr + Mn. Aluminum additions promoted a ferritic matrix while manganese favored the desired gamma austenitic matrix. In coexistence with the matrix phase, chromium enters preferentially the carbide phase while manganese distributes equally between the gamma matrix and the M7C3 carbide. The composition and lattice parameters of the carbide and matrix phases were determined to establish their respective stabilities.

Nowotny, H.↗
NASA NTRS1985

Late Tertiary and Quaternary river systems of the eastern Sahara as mapped on shuttle radar and LANDSAT images

SIR-A pictures of the Eastern Sahara show segments of what are interpreted as relics of once major Tertiary and Quaternary stream valleys. These previously unmapped features have a dark to very dark radar response and are generally concealed below a thin cover of flat to slightly undulating deposits, mostly of eolian origin. In most of the 150 pits and trenches we have studied to date, unconsolidated surface deposits range from a few centimeters to about a meter thick. The SIR-A system was able to "see through" this loose, dry material, to a depth of about a meter or two.

Mccauley, J. F.↗
NASA NTRS1984

Quaternary North Atlantic Surface Paleoceanography in Regions of Potential Deep-water Formation

At the time scale of the Quaternary climate cycles, the sites of formation of North Atlantic Deep Water are not known. The interglacial extreme is presumably exemplified by the modern regions; the Norwegian, Greenland and Labrador Seas. During the major glacial-age coolings in the North Atlantic, the sites may have shifted well to the south, perhaps as far as the limit of the polar front at 40 to 50 N. Still other sites may have been important during intermediate climatic conditions. Because of the close coupling of high-latitude surface waters to North Atlantic Deep Water in the modern ocean, the history of sea-surface temperature (SST) oscillations across the high-latitude North Atlantic is relevant to an understanding of deep-water formation on the longer time scales.

Ruddiman, W. F.↗
NASA NTRS1985

Late-Quaternary climatic change on the American North Pacific Coast

The late Quaternary climate of the North Pacific, where according to modelling the solar radiation in the early Holocene at the time of the summer solstice is high and in the late Holocene is relatively low, is investigated. Quantitative temperature and precipitation estimates from southern Alaska are compared with estimates from western Washington and British Columbia. Data extending over more than 10,000 years show a broadly consistent pattern of climatic change in general agreement with predicted variations in solar radiation and their effect on atmospheric circulation and seasonal duration of pressure systems over the North Pacific Ocean. In the early Holocene, the subtropical North Pacific anticyclone annually regulated climate for a longer period at higher latitudes than at present, so that warmth and dryness increased in southern Alaska. The Aleutian low-pressure center intensified during the late Holocene, resulting in colder and more humid coastal climate and increased frequency of glacier growth in the cordillera.

Heusser, C. J.↗
NASA NTRS1989

Late quaternary geomorphology of the Great Salt Lake region, Utah, and other hydrographically closed basins in the western United States: A summary of observations

Attributes of Quaternary lakes and lake basins which are often important in the environmental prehistory of semideserts are discussed. Basin-floor and basin-closure morphometry have set limits on paleolake sizes; lake morphometry and basin drainage patterns have influenced lacustrine processes; and water and sediment loads have influenced basin neotectonics. Information regarding inundated, runoff-producing, and extra-basin spatial domains is acquired directly from the paleolake record, including the littoral morphostratigraphic record, and indirectly by reconstruction. Increasingly detailed hypotheses regarding Lake Bonneville, the largest late Pleistocene paleolake in the Great Basin, are subjects for further testing and refinement. Oscillating transgression of Lake Bonneville began about 28,000 yr B.P.; the highest stage occurred about 15,000 yr B.P., and termination occurred abruptly about 13,000 yr B.P. A final resurgence of perennial lakes probably occurred in many subbasins of the Great Basin between 11,000 and 10,000 yr B.P., when the highest stage of Great Salt Lake (successor to Lake Bonneville) developed the Gilbert shoreline. The highest post-Gilbert stage of Great Salt Lake, which has been one of the few permanent lakes in the Great Basin during Holocene time, probably occurred between 3,000 and 2,000 yr B.P.

Currey, Donald R.↗