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At least 667 records · Page 37

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NASA NTRS2014

Lithium-Air Cell Development

Lithium-air (Li-air) primary batteries have a theoretical specific capacity of 11,400 Wh/kg, the highest of any common metal-air system. NASA is developing Li-air technology for a Mobile Oxygen Concentrator for Spacecraft Emergencies, an application which requires an extremely lightweight primary battery that can discharge over 24 hours continuously. Several vendors were funded through the NASA SBIR program to develop Li-air technology to fulfill the requirements of this application. New catalysts and carbon cathode structures were developed to enhance the oxygen reduction reaction and increase surface area to improve cell performance. Techniques to stabilize the lithium metal anode surface were explored. Experimental results for prototype laboratory cells are given. Projections are made for the performance of hypothetical cells constructed from the materials that were developed.

Lithium-air↗

NASA NTRS2008

How Deep and Hot was Earth's Magma Ocean? Combined Experimental Datasets for the Metal-silicate Partitioning of 11 Siderophile Elements - Ni, Co, Mo, W, P, Mn, V, Cr, Ga, Cu and Pd

Since approximately 1990 high pressure and temperature (PT) experiments on metal-silicate systems have showed that partition coefficients (D) for siderophile (iron-loving) elements are much different than those measured at low PT conditions. The high PT data have been used to argue for a magma ocean during growth of the early Earth. Initial conclusions were based on experiments and calculations for a small number of elements such as Ni and Co. However, for many elements only a limited number of experimental data were available then, and they only hinted at values of metal-silicate D's at high PT conditions. In the ensuing decades there have been hundreds of new experiments carried out and published on a wide range of siderophile elements. At the same time several different models have been advanced to explain the siderophile elements in the earth's mantle: a) intermediate depth magma ocean; 25-30 GPa, b) deep magma ocean; up to 50 GPa, and c) early reduced and later oxidized magma ocean. Some studies have drawn conclusions based on a small subset of siderophile elements, or a set of elements that provides little leverage on the big picture (like slightly siderophile elements), and no single study has attempted to quantitatively explain more than 5 elements at a time. The purpose of this abstract is to update the predictive expressions outlined by Righter et al. (1997) with new experimental data from the last decade, test the predictive ability of these expressions against independent datasets (there are more data now to do this properly), and to apply the resulting expressions to the siderophile element patterns in Earth's upper mantle. The predictive expressions have the form: lnD = alnfO2 + b/T + cP/T + d(1Xs) + e(1Xc) + SigmafiXi + g These expressions are guided by the thermodynamics of simple metal-oxide equilibria that control each element, include terms that mimic the activity coefficients of each element in the metal and silicate, and quantify the effect of variable oxygen fugacity. Preliminary results confirm that D(Ni) and D(Co) converge at pressures near 25-30 GPa and approximately 2200 K, and show that D(Pd) and D(Cu) become too low at the PT conditions of the deepest models. Furthermore, models which force fit V and Cr mantle concentrations by metal-silicate equilibrium overlook the fact that at early Earth mantle fO2, these elements will be more compatible in Mg-perovskite and (Fe,Mg)O than in metal. Thus an intermediate depth magma ocean, at 25-30 GPa, 2200 K, and at IW-2, can explain more mantle siderophile element concentrations than other models.

Righter, Kevin↗

NASA NTRS1994

Molecular Spectroscopy by Ab Initio Methods

Due to recent advances in methods and computers, the accuracy of ab calculations has reached a point where these methods can be used to provide accurate spectroscopic constants for small molecules; this will be illustrated with several examples. We will show how ab initio calculations where used to identify the Hermann infrared system in N2 and two band systems in CO. The identification of all three of these band systems relied on very accurate calculations of quintet states. The analysis of the infrared spectra of cool stars requires knowledge of the intensity of vibrational transitions in SiO for high nu and J levels. While experiment can supply very accurate dipole moments for nu = 0 to 3, this is insufficient to construct a global dipole moment function. We show how theory, combined by the experiment, can be used to generate the line intensities up to nu = 40 and J = 250. The spectroscopy of transition metal containing systems is very difficult for both theory and experiment. We will discuss the identification of the ground state of Ti2 and the spectroscopy of AlCu as examples of how theory can contribute to the understanding of these complex systems.

Bauschlicher, Charles W., Jr.↗

NASA NTRS1987

Workshop on Structural Dynamics and Control Interaction of Flexible Structures

The Hubble Space Telescope features the most exacting line of sight jitter requirement thus far imposed on a spacecraft pointing system. Consideration of the fine pointing requirements prompted an attempt to isolate the telescope from the low level vibration disturbances generated by the attitude control system reaction wheels. The primary goal was to provide isolation from axial component of wheel disturbance without compromising the control system bandwidth. A passive isolation system employing metal springs in parallel with viscous fluid dampers was designed, fabricated, and space qualified. Stiffness and damping characteristics are deterministic, controlled independently, and were demonstrated to remain constant over at least five orders of input disturbance magnitude. The damping remained purely viscous even at the data collection threshold of .16 x .000001 in input displacement, a level much lower than the anticipated Hubble Space Telescope disturbance amplitude. Vibration attenuation goals were obtained and ground test of the vehicle has demonstrated the isolators are transparent to the attitude control system.

Davis, L. P.↗

NASA NTRS1994

Simulation studies for surfaces and materials strength

Computer simulation studies were conducted to investigate materials properties. All the calculations were carried out using atomic level simulation techniques which are based on semiempirical or model functions. During this project, functions with varying degrees of complexity were derived and employed in simulations. Investigations include covalently bonded materials as well as systems involving metal atoms. For small clusters calculated results provided information on various energy- and structure-related properties along with vibrational characteristics. Also, energy barriers for configurational transitions were calculated for selected cases. Simulation calculations for surfaces produced new results in areas related to surface energies, reconstructions and relaxations, surface defects, surface stresses as well as adsorption and nucleation processes. Simulations were also performed on bulk materials. Calculated results provided an atomic level understanding on energetics and structures of point defects, crystal stability, elastic properties, and materials strength for various systems. Calculations involving polymeric materials include studies of polar polymer melts and polymer/solid interfaces. Simulations employing specially developed codes provided significant information about energetics and conformational characteristics of different polymeric chains.

Halicioglu, Timur↗

DOE OSTI2026

Low-cost calculation and analysis of 2D IR spectra of model diiron trinitrosyl complexes in the NO stretch region with vibrational perturbation theory

Two-dimensional infrared spectroscopy offers unique capabilities for probing vibrational coupling in complex metal–ligand systems. In this paper, we combine two-dimensional infrared spectroscopy with vibrational perturbation theory to investigate vibrational coupling in a diiron trinitrosyl complex across three stable redox states. Although these systems are challenging for electronic structure methods, we demonstrate that key features of experimental 2D IR spectra can be accurately reproduced using reduced-dimensional anharmonic calculations with a small harmonic frequency scaling. Analysis reveals that N–O stretching modes maintain high locality across all redox states, with coupling patterns that directly reflect variations in Fe–N bond strength. Using curvilinear coordinate analysis, we demonstrate these differences result from systematic changes in cubic anharmonic force constants rather than mode delocalization. Our results establish N–O stretches as sensitive probes of metal–ligand bonding strength, expanding the toolkit for studying biologically relevant nitrosyl complexes.

Moran, Hayden A. [Texas A&M University, College St↗

DOE OSTI2020

Polymorphic Metastability in Colloidal Semiconductor Nanocrystals

Metastable polymorphs of inorganic solids often possess material properties not present in the corresponding thermodynamic polymorphs, making them targets for the development of new functional materials. In contrast with isolating metastable bulk materials, syntheses of metastable polymorphs on the nanoscale are aided by fast non-equilibrium reaction kinetics and the favorable thermodynamic influence of surface energies, giving rise to greater ease of access to metastable high-temperature polymorphs and, in some cases, new polymorphs that do not exist in the bulk. The syntheses of metastable semiconductor nanocrystals are of interest for their potentially unique optoelectronic and physicochemical properties. However, in many material systems, synthesizing nanocrystalline products away from thermodynamic equilibrium in a predictable manner remains an outstanding challenge. This review outlines direct synthetic methodologies that have been developed to enable control over the nucleation and growth of metastable polymorphs of semiconductor nanocrystals by tailoring reaction conditions, precursor kinetics, ligand and surface effects, and other synthetic levers. The case studies reviewed herein expound on the direct syntheses of metastable ZnSe, Cu 2 SnSe 3 , CuInSe 2 , Ag 2 Se, and AgInSe 2 nanocrystals, and although there remain numerous examples of metastable nanocrystal syntheses outside of these metal chalcogenide systems, the concepts discussed are of general utility to the field of metastable nanocrystal syntheses as a whole. Explicit examples in which new functional properties are afforded by metastable polymorphs of the aforementioned material systems are presented within the context of applications for solar cells, photonics, and optical sensing. Finally, the factors that affect the kinetic persistence of metastable nanocrystalline polymorphs are discussed at length for these material systems.

36 MATERIALS SCIENCE↗

NASA NTRS1991

Launch vehicle performance using metallized propellants

Metallized propellant propulsion systems are considered as replacements for the solid rocket boosters and liquid sustainer stages on the current launch vehicles: both the Space Transportation System (STS) and the Titan 4. Liquid rocket boosters for the STS were analyzed as replacements for current solid rocket boosters. These boosters can provide a liquid propulsion system within the volume constraints of a solid rocket booster. A replacement for the Space Shuttle Main Engines using metallized O2/H2/Al was studied. The liquid stages of the Titan 4 were also investigated; the Aerozine-50 (A-50) fuel was replaced with metallized storable A-50/Al. A metallized propellant is similar to a traditional liquid propellant. However, it has metal particles, such as aluminum, that are suspended in a gelled fuel, such as hydrogen, RP-1, A-50 or monomethyl hydrazine (MMH). The fuels then undergo combustion with liquid oxygen or nitrogen tetroxide (NTO). These propellants provide options for increasing the performance of existing launch vehicle chemical propulsion systems by increasing fuel density or specific impulse or both. These increases in density and specific impulse can significantly reduce the propulsion system liftoff weight and allow a liquid rocket booster to fit into the same volume as an existing solid rocket booster. Also, because gelled fuels are akin to liquid propellants, metallized systems can provide enhanced controllability over solid propulsion systems. Gelling of the propellant also reduces the sensitivity to impacts and consequently reduces the propellant explosion hazard.

Palaszewski, Bryan A.↗

NASA NTRS1991

Launch vehicle performance using metallized propellants

Metallized propellant propulsion systems are considered as replacements for the solid rocket boosters and liquid sustainer stages on the current launch vehicles: both the Space Transportation System (STS) and the Titan 4. Liquid rocket boosters for the STS were analyzed as replacements for current solid rocket boosters. These boosters can provide a liquid propulsion system within the volume constraints of a solid rocket booster. A replacement for the Space Shuttle Main Engines using metallized 02/H2/A1 was studied. The liquid stages of the Titan 4 were also investigated; the Aerozine-50 (A-50) fuel was replaced with metallized storable A-50/A1. A metallized propellant is similar to a traditional liquid propellant. However, it has metal particles, such as aluminum, that are suspended in a gelled fuel, such as hydrogen, RP-1, A-50 or monomethyl hydrazine (MMH). The fuels then undergo combustion with liquid oxygen or nitrogen tetroxide (NTO). These propellants provide options for increasing the performance of existing launch vehicle chemical propulsion systems by increasing fuel density or specific impulse or both. These increases in density and specific impulse can significantly reduce the propulsion system liftoff weight and allow a liquid rocket booster to fit into the same volume as an existing solid rocket booster. Also, because gelled fuels are akin to liquid propellants, metallized systems can provide enhanced controllability over solid propulsion systems. Gelling of the propellant also reduces the sensitivity to impacts and consequently reduces the propellant explosion hazard.

Palaszewski, Bryan↗

NASA NTRS1985

Formation of metallic and metallic-glass hollow spheres and their solidification characteristics

Various metals and metallic glass systems have bene processed into hollow spheres with sizes ranging from 3 mm to 440 microns in diameter. The technique for the formation of the large hollow spheres, in general, is based on the fluid-dynamic instability of a hollow annular jet. A refined technique has also been developed for microshell formation, in which discrete bubbles are injected into the stream of the molten material and individually 'flushed' out at a frequency related to the Rayleigh jet instability. The surfaces of those spheres of all sizes exhibit a range of contrasting solidification behaviors and characteristics. Metal shells of varying materials, sizes, aspect ratios, sphericity and concentricity have many useful and novel applications.

Lee, M. C.↗

DOE OSTI2022

Effect of coaxial nozzle wear on catchment efficiency in direct energy deposition built components

Laser based Direct Energy Deposition (DED) systems using metallic powder feedstock are recognized as a promising manufacturing method for their ability to shorten production cycles and create complex part geometries. Components are built by generating a melt pool with a high-power laser beam while material is coaxially injected and left to solidify. An impediment to large scale use of DED lies in poor powder catchment efficiency, the condition in which a portion of injected powder escapes the melt pool resulting in a ratio of decreased printed material mass to mass of supplied feedstock. The wear state of a coaxial nozzle on a DED system within a hybrid manufacturing machine tool has been observed to decrease catchment efficiency over time. Herein this study investigates this effect by adapting flow visualization techniques to an in-situ process monitoring format, the implementation of a Computational Fluid Dynamics (CFD) simulation, and deposition testing. Nozzle geometric defects due to wear are identified and categorized, and the impact of nozzle tip wear, resulting in axial tip reduction, on powder catchment efficiency is proven by multiple calculation methods. A linear correlation between catchment efficiency and powder stream diameter is identified, causing a 15–20% loss in efficiency sustained over incremental nozzle tip reduction up to − 1 mm. These results provide a foundation for further study of wear effects and Zero defect manufacturing solutions for powder fed DED systems.

42 ENGINEERING↗

NASA NTRS2017

Evaluation of Strain Measurement Devices for Inflatable Structures

Inflatable structures provide a significant volume savings for future NASA deep space missions. The complexity of these structures, however, provides difficulty for engineers in designing, analyzing, and testing. Common strain measurement systems for metallic parts cannot be used directly on fabrics. New technologies must be developed and tested to accuractly measure the strain of inflatable structures. This paper documents the testing of six candidate strain measurement devices for use on fabrics. The resistance devices tested showed significant hysteresis during creep and cyclic testing. The capacitive device, however, showed excellent results and little-to-no hysteresis. Because of this issue, only two out of the six proposed devices will continue in development. The resulting data and lessons learned from this effort provides direction for continued work to produce a structural health monitoring system for inflatable habitats.

Litteken, Douglas A.↗

NASA NTRS2017

Evaluation of Strain Measurement Devices for Inflatable Structures

Inflatable structures provide a significant volume savings for future NASA deep space missions. The complexity of these structures, however, provides difficulty for engineers in designing, analyzing, and testing. Common strain measurement systems for metallic parts cannot be used directly on fabrics. New technologies must be developed and tested to accurately measure the strain of inflatable structures. This paper documents the testing of six candidate strain measurement devices for use on fabrics. The resistance devices tested showed significant hysteresis during creep and cyclic testing. The capacitive device, however, showed excellent results and little-to-no hysteresis. Because of this issue, only two out of the six proposed devices will continue in development. The resulting data and lessons learned from this effort provides direction for continued work to produce a structural health monitoring system for inflatable habitats.

Litteken, Doug↗

DOE OSTI2020

Enhanced ferroelectricity in ultrathin films grown directly on silicon

Ultrathin ferroelectric materials could potentially enable low-power logic and nonvolatile memories. As ferroelectric materials are made thinner, however, the ferroelectricity is usually suppressed. Size effects in ferroelectrics have been thoroughly investigated in perovskite oxides—the archetypal ferroelectric system. Perovskites, however, have so far proved unsuitable for thickness scaling and integration with modern semiconductor processes. In this paper we report ferroelectricity in ultrathin doped hafnium oxide (HfO 2 ), a fluorite-structure oxide grown by atomic layer deposition on silicon. We demonstrate the persistence of inversion symmetry breaking and spontaneous, switchable polarization down to a thickness of one nanometre. Our results indicate not only the absence of a ferroelectric critical thickness but also enhanced polar distortions as film thickness is reduced, unlike in perovskite ferroelectrics. This approach to enhancing ferroelectricity in ultrathin layers could provide a route towards polarization-driven memories and ferroelectric-based advanced transistors. This work shifts the search for the fundamental limits of ferroelectricity to simpler transition-metal oxide systems—that is, from perovskite-derived complex oxides to fluorite-structure binary oxides—in which ‘reverse’ size effects counterintuitively stabilize polar symmetry in the ultrathin regime.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1993

Evidence for structure in the H I column density distribution of QSO absorbers

The H I column density distribution function of QSO absorption line systems is investigated using recent data with high spectral resolution, and extensive surveys of the Lyman limit systems and damped Ly-alpha systems. The hypothesis that the differential distribution function is fitted by a single power law is rejected at the 99 percent confidence level. A double power law, with a break at N(H I) = 10 exp 16/sq cm, also provides a poor fit over the range in which the sample is complete. While there are no discontinuities in the observed distribution, there is a clear flattening at N(H I) of about 10 exp 16/sq cm, compared to lower column densities. These observed features can be understood using models of photoionized clouds which are confined by an external pressure with density profiles governed by gravity. In particular, the flattening at N(H I) of about 10 exp 16/sq cm can be explained in terms of a transition between metal-poor and metal-rich systems.

Petitjean, P.↗

DOE OSTI2026

Ca Metal Batteries and Sn Anode Alloying: Resolving Misconceptions in Ca–Sn Alloy Formation

Ca metal anode suffers from surface passivation and struggles to effectively plate and strip in conventional Ca electrolytes, making the development of alloy anode for calcium metal battery essential. This work systematically and carefully evaluates the electrochemical formation and feasibility of the Sn anode and its possibility of alloying with Ca using a combination of cyclic voltammetry, scanning electron microscopy with energy-dispersive X-ray spectroscopy (SEM/EDS), X-ray diffraction (XRD), and synchrotron transmission X-ray microscopy (TXM). Electrochemical measurements and SEM/EDS analyses indicate apparent Ca alloy formation. However, detailed XRD and TXM characterization reveal substantial lithium-ion involvement when lithium metal is employed as the reference electrode, even in electrolytes with high Ca salt concentrations. These findings highlight a significant risk of misinterpretation: Although limited Ca–Sn alloying may occur, the faster kinetics of Li + can dominate the alloying process, leading to a Li-driven reactions at the Sn anode. In contrast, cells constructed with Ca metal as both reference and counter electrodes exhibit distinct redox features only during the initial cycles, followed by rapid cell failure. The high oxidation currents induce severe Ca passivation, occurring nearly concurrently with Sn dealloying. Overall, this study provides critical insight into the practical limitations and common experimental artifacts associated with Ca metal battery systems and underscores the necessity for rigorous cell design and cautious interpretation when evaluating alloy chemistry in multivalent Ca-based batteries.

36 MATERIALS SCIENCE↗

NASA NTRS2018

Systems and Methods for Implementing Flexible Members Including Integrated Tools Made from Metallic Glass-Based Materials

Systems and methods in accordance with embodiments of the invention implement flexible members that include integrated tools made from metallic glass-based materials. In one embodiment, a structure includes: a flexible member characterized by an elongated geometry and an integrated tool disposed at one end of the elongated geometry; where the flexible member includes a metallic glass-based material.

Parness, Aaron↗

DOE OSTI2020

Unexpected dependence of the anomalous Hall angle on the Hall conductivity in amorphous transition metal thin films

The anomalous Hall effect (AHE), and magnetic and electronic transport properties were investigated in a series of amorphous transition metal thin films— Fe x S i –x , Fe x Ge 1-x , Co x Ge 1–x , Co x Si 1–x , and Fe 1–y Co y Si. The experimental results are compared with density functional theory calculations of the density of Berry curvature and intrinsic anomalous Hall conductivity. In all samples, the longitudinal conductivity (σ xx ), magnetization (M), and Hall resistivity (ρ xy ) increase with increasing transition metal concentration; due to the structural disorder σ xx is lower in all samples than a typical crystalline metal. In the systems with Fe as the transition metal (including Fe 1–y Co y Si), the magnetization and AHE are large and in some cases greater than the crystalline analog. In all samples, the AHE is dominated by the intrinsic mechanism, arising from a nonzero, locally derived Berry curvature. The anomalous Hall angle (AHA) (= σ xy /σ xx ) is as large as 5% at low temperature. These results are compared with the AHAs reported in a broad range of crystalline and amorphous materials. Previous work has shown that in a typical crystalline ferromagnet the Hall conductivity (σ xy ) and σ xx are correlated and are usually either both large or both small, resulting in an AHA that decreases with increasing σ xy . By contrast, the AHA increases linearly with increasing σ xy in the amorphous systems. This trend is attributed to a generally low σ xx , while σ xy varies and can be large. In the amorphous systems, σ xx and σ xy are not coupled, and there may thus exist the potential to further increase the AHA by increasing σ xy .

36 MATERIALS SCIENCE↗