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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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Searching Materials Space for Hydride Superconductors at Ambient Pressure

Abstract A machine‐learning‐assisted approach is employed to search for superconducting hydrides under ambient pressure within an extensive dataset comprising over 150 000 compounds. The investigation yields ≈50 systems with transition temperatures surpassing 20 K, and some even reaching above 70 K. These compounds have very different crystal structures, with different dimensionality, chemical composition, stoichiometry, and arrangement of the hydrogens. Interestingly, most of these systems display slight thermodynamic instability, implying that their synthesis will re quire conditions beyond ambient equilibrium. Moreover, a consistent chemical composition is found in the majority of these systems, which combines alkali or alkali‐earth elements with noble metals. This observation suggests a promising avenue for future experimental investigations into high‐temperature superconductivity within hydrides at ambient pressure.

Cerqueira, Tiago F. T.↗
NASA NTRS1996

The search for materials to mitigate spacecraft charging

As spacecraft orbit the earth, they encounter a variety of particles and radiation. Charged particles are common enough that a spacecraft can collect substantial charges on its surfaces. If these charges are not bled off, they can accumulate until electrostatic discharges occur between a charged surface and some lower-potential location on the craft. Electrostatic discharge (ESD) is the suspected culprit in a number of spacecraft failures. Silverized Teflon film has become the standard heat-reflecting outer layer of spacecraft because of its flexibility, chemical inertness, and low volatiles content. However, as spacecraft are designed to operate in orbits with greater probability of accumulating enough ions and electrons to create ESD, the Teflon-based thermal control blankets are becoming a liability. Unless stringent (and sometimes burdensome) shielding measures are taken, ESD can upset delicate electronic systems by upsetting or destroying components, interfering with radio signals, garbling internal instructions, and so on. As orbits become higher and more eccentric, as electronics become more sensitive, and as fault-free operation becomes more crucial, it is becoming necessary to find a replacement for silver/Teflon that has comparable strength, flexibility and chemical inertness, as well as a much lower potential for ESD. This is a report of the steps taken toward the goal of selecting a replacement for silver/Teflon during the Summer of 1995. It is a condensation of a much larger report available on request from the author. Three tasks were undertaken. Task 1 was to specify desirable properties for thermal control blankets. The second task was to collect data on materials properties from the literature and organize into a format useful for identifying candidate materials. The third task was to identify candidate materials and begin testing.

Losure, Nancy S.↗
NASA NTRS1971

Search for magnetic monopoles in lunar material.

A search for magnetic monopoles in lunar material has been performed by the electromagnetic measurement of the magnetic charge of samples. All measurements were found consistent with zero charge for all samples and inconsistent with any other value allowed by the Dirac theory. Upper limits are determined for the monopole flux in cosmic radiation and for the pair-production cross section in proton-nucleon collisions.

Eberhard, P. H.↗
NASA NTRS1971

Search for exoelectrons in Apollo 12 materials.

The search for exoelectron emission from Apollo 12 materials usually produced negative results, suggesting that the concentration of naturally occurring traps is very low. Weak exoelectron activity was found scattered inhomogeneously within a pigeonite basalt rock and in a deep core tube sample. Its erratic appearance and intensity makes any interpretation of radiation history most difficult and is attributed to the activity being carried by only a few scattered crystals. The thermally stimulated emission of exoelectrons is judged an unsuitable technique for tracing the radiation histories of these samples.

Gammage, R. B.↗
DOE OSTI2024

Computational Approaches for Clean Energy Materials

Currently, 80% of the global final energy consumption occurs in form of fuels and only 20% as electricity. On the other hand, renewable energy additions come almost exclusively in the form of electricity (dominantly photovoltaics and wind). Thus, a successful energy transition will require enormous growth in renewables, sufficient to convert excess electricity into fuels, as well as the development of non-electricity based solar fuel technologies. As much as photovoltaic capacities have grown over the past 20 years, it is far from clear that current technologies and materials are up to the task to grow from here by yet another factor 100 until 2050. Therefore, sustained research efforts on emerging inorganic semiconductors for solar electricity and fuels are essential for facing the double challenge of climate change and energy security. Computational materials science can make important contributions, guiding and supporting research activities through both materials search and discovery and through detailed studies that help to develop a mechanistic understanding of materials performance and bottlenecks. This presentation will highlight three recent computational projects with relevance for photovoltaics and solar fuels (1) Defect graph neural networks (dGNN) for materials discovery in solar thermochemical hydrogen (STCH) [1]. The dGNN approach facilitates broad and fast materials screening for defect properties. (2) Modeling highly off-stoichiometric systems by evaluating the free energy of defect interaction [2]. This approach allows quantitative prediction of H2 production in complex STCH oxides. (3) First-principles atomic structure prediction for interfaces [3]. This work showed how an atomically thin CdCl2 interlayer phase enables in principle ideal electron transport across the incommensurate SnO2/CdTe interface. [1] M.D. Witman, A. Goyal, T. Ogitsu, A.H. McDaniel, S. Lany, Nat. Comput. Sci. (2023). https://doi.org/10.1038/s43588-023-00495-2. [2] A. Goyal, M.D. Sanders, R.P. O'Hayre, S. Lany, PRX Energy 3, 013008 (2024). https://doi.org/10.1103/PRXEnergy.3.013008. [3] A. Sharan, M. Nardone, D. Krasikov, N. Singh, S. Lany, Appl. Phys. Rev. 9, 041411 (2022). https://doi.org/10.1063/5.0104008.

density functional theory↗
DOE OSTI2024

Non-Electricity Based Renewable Fuels: Theory and Computation for Solar Thermochemical Hydrogen

Dominated by photovoltaics and wind, current renewable energy sources generate mostly electricity, but 80% of the global final energy consumption occurs in form of fuels. Therefore, direct solar fuel generation would be a major breakthrough for the energy transition. Solar thermochemical hydrogen (STCH) is one of the very few potential routes towards scalable renewable fuels, but currently suffers from lack of an oxide working material that could optimally perform energy conversion within the thermodynamic boundary conditions. Theory and computation can contribute in two distinct ways, through materials search and discovery, but also by providing detailed mechanistic models for specific systems so to advance our understanding of possible design strategies. To enable high-throughput materials screening, we developed a defect graph neural network (dGNN) machine learning approach,[1] which accelerates the prediction of defect formation energies by replacing the tedious density functional theory (DFT) supercell calculations for all possible defect sites. This approach enables high-throughput database screening of oxides, which was integrated with thermodynamic modeling to extract the reduction entropies as additional selection criterion for STCH. Once potential candidate materials are identified, detailed models can guide materials design by predicting performance characteristics. One challenge is to quantitatively predict thermochemical equilibria at high concentrations when the redox active defects start to interact with each other, thereby impeding the formation of additional defects. Introducing a model for the free energy of defect interaction, parametrized on the basis of DFT data, we simulated the complete STCH redox cycle for (Sr,Ce)MnO3 alloys, achieving near-quantitative agreement with experimental data.[2] The analysis of these simulations reveals how defect interactions diminish the reduction entropy and H2 yield, suggesting to include these interactions in design considerations. Finally, we revisit the popular van't Hoff method for analyzing reduction enthalpies and entropies. This method is not ideal, as it involves a temperature-dependent convolution of gas-phase and solid-state entropies, causing uncertainties in the same order of magnitude as the physical quantities of interest. To avoid this problem, we suggest a simple alternative approach which can be applied to experimental and simulated data alike.

first-principles calculations↗
NASA NTRS1977

Demandite, lunar materials and space industrialization

Terrestrial industry consumes a wide range of elements in producing the outputs which support and make industrial societies possible. 'Demandite' is a conceptual or synthetic molecule which is composed of the weight fractions of the major elements consumed by industry. Demandite needed for mature industrial activities in space will differ from the terrestrial composition because solar energy must replace hydrocarbon-energy, lunar and asteroidal bulk compositions are different from mineral deposits on the earth, and the major bulk processing in space will be the creation of radiation shielding for human habitats to provide real estate in space complete with water, atmosphere and life-stock elements. Demandite cost may be dominated by earth to deep space transport cost of minor elemental constituents depleted in the lunar soils unless careful attention is given to substitution of materials, searches of the moon (polar regions) and asteroids for the depleted elements, and continuing lowering of earth to deep space transport costs.

Criswell, D. R.↗
NASA NTRS1989

Conjugating binary systems for spacecraft thermal control

The materials search was directed to liquid pairs which can form hydrogen bonds of just the right strength, i.e., strong enough to give a high heat of mixing, but weak enough to enable phase change to occur. The cursory studies performed in the area of additive effects indicate that Conjugating Binary (CB) performance can probably be fine-tuned by this means. The Fluid Loop Test Systems (FLTS) tests of candidate CBs indicate that the systems Triethylamine (TEA)/water and propionaldehyde/water show close to the ideal, reversible behavior, at least initially. The Quick Screening Tests QSTs and FLTS tests, however, both suffer from rather severe static due either to inadequate stirring or temperature control. Thus it is not possible to adequately evaluate less than ideal CB performers. Less than ideal performers, it should be noted, may have features that make them better practical CBs than ideal performers. Improvement of the evaluation instrumentation is thus indicated.

Grodzka, Philomena G.↗
NASA NTRS2006

The Incredible Diversity of Fe-bearing Phases at Gusev Crater, Mars, According to the Mars Exploration Rover Moessbauer Spectrometer

The Mars Exploration Rover (MER) Spirit landed on the plains of Gusev Crater on 4 January 2004. One primary scientific objective for the mission is to characterize the mineralogical and elemental composition of surface materials, searching for evidence of water and clues for assessing past and current climates and their suitability for life [1]. The role of the Moessbauer (MB) spectrometer on Spirit is to provide quantitative information about the distribution of Fe among its oxidation and coordination states, identification of Fe-bearing phases, and relative distribution of Fe among those phases. The speciation and distribution of Fe in Martian rock and soil constrains the primary rock types, redox conditions under which primary minerals crystallized, the extent of alteration and weathering, the type of alteration and weathering products, and the processes and environmental conditions for alteration and weathering. In this abstract, we discuss the incredible diversity of Fe-bearing phases detected by Spirit s MB instrument during its first 540 sols of exploration at Gusev crater [2,3].

Morris, R. V.↗
NASA NTRS1992

Search for new high temperature thermoelectric materials

Although important efforts are actually devoted to improve Si-Ge materials, their thermoelectric energy conversion efficiency remains relatively low and the nondimensional ZT value does not exceed 1. Higher values can be obtained by investigating new materials. A search for new high temperature thermoelectric materials identified a certain number of compounds between transition metals and bismuth, antimony and germanium as potential candidates. Results of the preliminary synthesis of samples by a variety of techniques (Bridgman, mechanical alloying) are presented as well as some electrical measurements. Some compounds showed interesting properties and need to be investigated in more details.

Caillat, Thierry↗
NASA NTRS1971

Development of improved pyroelectric detectors; Literature survey of pyroelectric materials and their characteristics

The object of this program is to improve the detectivity of the pyroelectric detector with the ultimate goal of operation at or near the temperature-noise limit. Two general areas of investigation are undertaken. The first is to improve responsivity through the use of new materials. The second is directed toward reduction of noise and will be effected with improved field effect transistor characteristics, and improved electroding of the pyroelectric material. The search for new materials has begun with a review of the literature on pyroelectric materials in several languages. The compiled data includes an extensive list of references. From this, several materials have already been selected for investigation. FETs are being obtained from various manufacturers, evaluated, and selected units will be tested with pyroelectric elements as complete detectors.

Weiner, S.↗
NASA NTRS1979

Ries impact crater, southern Germany - Search for meteoritic material

Twenty-three samples covering a wide range of shock metamorphism from the Ries impact crater in southern Germany were analyzed for siderophile and volatile elements in order to determine the chemical nature of the impacting meteorite. Slight enrichments in the siderophile elements Ir and Os above the indigenous level of 0.015 ppb were observed in only eight samples, including a shocked, metal-bearing amphibolite and two weakly shocked biotite gneisses, whereas those samples expected to contain meteoritic material (heavily shocked glasses) do not exhibit a perceptible siderophile enrichment. The Ir, Os and Ni enrichments of the metal bearing amphibolite are found to be compatible with chondritic ratios, while in the other enriched samples, Ir, Ni and Se relationships suggest an achondritic meteoritic origin. An aubritic projectile is concluded to be most compatible with the data.

Morgan, J. W.↗
NASA NTRS1980

Flexible materials technology

A survey of all presently defined or proposed large space systems indicated an ever increasing demand for flexible components and materials, primarily as a result of the widening disparity between the stowage space of launch vehicles and the size of advanced systems. Typical flexible components and material requirements were identified on the basis of recurrence and/or functional commonality. This was followed by the evaluation of candidate materials and the search for material capabilities which promise to satisfy the postulated requirements. Particular attention was placed on thin films, and on the requirements of deployable antennas. The assessment of the performance of specific materials was based primarily on the failure mode, derived from a detailed failure analysis. In view of extensive on going work on thermal and environmental degradation effects, prime emphasis was placed on the assessment of the performance loss by meteoroid damage. Quantitative data were generated for tension members and antenna reflector materials. A methodology was developed for the representation of the overall materials performance as related to systems service life. A number of promising new concepts for flexible materials were identified.

Steurer, W. H.↗
NASA NTRS1985

The Search for Igneous Materials at the Viking Landing Sites

The use of Viking Lander 6 channel (0.4 to 1.1 microns) images to identify igneous materials is discussed. Movies of synthetic image cubes demonstrate that there are a number of contrast reversals between soils and certain rocks. Typically, large, angular rocks are brighter than the surrounding soils in the shortest wavelengths, and much darker than the soils at longest wavelengths. These results, which seem difficult to explain solely on the basis of photometric effects related to local lighting and viewing, are consistent with the presence of Fe+2 bearing silicates at the rock surfaces, producing relatively moderate absorptions in the blue and green parts of the spectrum, but more significant absorptions near about 1.0 micrometer (e.g., Fe+2 bearing pyroxenes). The soils, on the other hand, have signatures consistent with strong Fe+3 related absorptions at shorter wavelengths (e.g., Fe+3 bearing oxides or hydroxides).

Arvidson, R. E.↗