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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 433 records · Page 24
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Tuning local chemistry of P2 layered-oxide cathode for high energy and long cycles of sodium-ion battery

Layered transition-metal oxides have attracted intensive interest for cathode materials of sodium-ion batteries. However, they are hindered by the limited capacity and inferior phase transition due to the gliding of transition-metal layers upon Na + extraction and insertion in the cathode materials. Here, we report that the large-sized K + is riveted in the prismatic Na + sites of P2-Na 0.612 K 0.056 MnO 2 to enable more thermodynamically favorable Na + vacancies. The Mn-O bonds are reinforced to reduce phase transition during charge and discharge. 0.901 Na + per formula are reversibly extracted and inserted, in which only the two-phase transition of P2 ↔ P’2 occurs at low voltages. It exhibits the highest specific capacity of 240.5 mAh g -1 and energy density of 654 Wh kg -1 based on the redox of Mn 3+ /Mn 4+ , and a capacity retention of 98.2% after 100 cycles. This investigation will shed lights on the tuneable chemical environments of transition-metal oxides for advanced cathode materials and promote the development of sodium-ion batteries.

25 ENERGY STORAGE↗
DOE OSTI2023

Tuning magnetoelectricity in a mixed-anisotropy antiferromagnet

Control of magnetization and electric polarization is attractive in relation to tailoring materials for data storage and devices such as sensors or antennae. In magnetoelectric materials, these degrees of freedom are closely coupled, allowing polarization to be controlled by a magnetic field, and magnetization by an electric field, but the magnitude of the effect remains a challenge in the case of single-phase magnetoelectrics for applications. We demonstrate that the magnetoelectric properties of the mixed-anisotropy antiferromagnet LiNi 1-x Fe x PO 4 are profoundly affected by partial substitution of Ni 2+ ions with Fe 2+ on the transition metal site. This introduces random site-dependent single-ion anisotropy energies and causes a lowering of the magnetic symmetry of the system. In turn, magnetoelectric couplings that are symmetry-forbidden in the parent compounds, LiNiPO 4 and LiFePO 4 , are unlocked and the dominant coupling is enhanced by almost two orders of magnitude. Our results demonstrate the potential of mixed-anisotropy magnets for tuning magnetoelectric properties.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Predicting synthesizable multi-functional edge reconstructions in two-dimensional transition metal dichalcogenides

Abstract Two-dimensional (2D) transition metal dichalcogenides (TMDCs) have attracted tremendous interest as functional materials due to their exceptionally diverse and tunable properties, especially in their edges. In addition to the conventional armchair and zigzag edges common to hexagonal 2D materials, more complex edge reconstructions can be realized through careful control over the synthesis conditions. However, the whole family of synthesizable, reconstructed edges remains poorly studied. Here, we develop a computational approach integrating ensemble-generation, force-relaxation, and electronic-structure calculations to systematically and efficiently discover additional reconstructed edges and screen their functional properties. Using MoS 2 as a model system, we screened hundreds of edge-reconstruction to discover over 160 reconstructed edges to be more stable than the conventional ones. More excitingly, we discovered nine new synthesizable reconstructred edges with record thermodynamic stability, in addition to successfully reproducing three recently synthesized edges. We also find our predicted reconstructed edges to have multi-functional properties—they show near optimal hydrogen evolution activity over the conventional edges, ideal for catalyzing hydrogen-evolution reaction (HER) and also exhibit half-metallicity with a broad variation in magnetic moments, making them uniquely suitable for nanospintronic applications. Our work reveals the existence of a wide family of synthesizable, reconstructed edges in 2D TMDCs and opens a new materials-by-design paradigm of ‘intrinsic’ edge engineering multifunctionality in 2D materials.

Hu, Guoxiang (ORCID:0000000329428564)↗
DOE OSTI2020

Localized UV emitters on the surface of β-Ga 2 O 3

Abstract Monoclinic gallium oxide (β-Ga 2 O 3 ) is attracting intense focus as a material for power electronics, thanks to its ultra-wide bandgap (4.5–4.8 eV) and ability to be easily doped n -type. Because the holes self-trap, the band-edge luminescence is weak; hence, β-Ga 2 O 3 has not been regarded as a promising material for light emission. In this work, optical and structural imaging methods revealed the presence of localized surface defects that emit in the near-UV (3.27 eV, 380 nm) when excited by sub-bandgap light. The PL emission of these centers is extremely bright—50 times brighter than that of single-crystal ZnO, a direct-gap semiconductor that has been touted as an active material for UV devices.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Nanoscale defect evaluation framework combining real-time transmission electron microscopy and integrated machine learning-particle filter estimation

Observation of dynamic processes by transmission electron microscopy (TEM) is an attractive technique to experimentally analyze materials’ nanoscale phenomena and understand the microstructure-properties relationships in nanoscale. Even if spatial and temporal resolutions of real-time TEM increase significantly, it is still difficult to say that the researchers quantitatively evaluate the dynamic behavior of defects. Images in TEM video are a two-dimensional projection of three-dimensional space phenomena, thus missing information must be existed that makes image’s uniquely accurate interpretation challenging. Therefore, even though they are still a clustering high-dimensional data and can be compressed to two-dimensional, conventional statistical methods for analyzing images may not be powerful enough to track nanoscale behavior by removing various artifacts associated with experiment; and automated and unbiased processing tools for such big-data are becoming mission-critical to discover knowledge about unforeseen behavior. We have developed a method to quantitative image analysis framework to resolve these problems, in which machine learning and particle filter estimation are uniquely combined. The quantitative and automated measurement of the dislocation velocity in an Fe-31Mn-3Al-3Si autunitic steel subjected to the tensile deformation was performed to validate the framework, and an intermittent motion of the dislocations was quantitatively analyzed. The framework is successfully classifying, identifying and tracking nanoscale objects; these are not able to be accurately implemented by the conventional mean-path based analysis.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Epitaxial growth of rock salt MgZrN 2 semiconductors on MgO and GaN

Ternary nitride compound semiconductors have attracted recent attention as electronic materials since their properties can be tuned by cation stoichiometry and ordering. A recently discovered example is MgZrN 2 , a ternary analog to the rock salt semiconductor ScN. MgZrN 2 has a larger bandgap and stronger dielectric response than the binary compound. Polycrystalline thin films of MgZrN 2 have been studied, but demonstration of high-quality growth is still required to establish its suitability for technological applications. Here, we report on epitaxial growth of MgZrN 2 thin films on (100) and (111) MgO substrates and (001) GaN templates. The MgZrN 2 composition is confirmed by Rutherford backscattering spectrometry, showing no oxygen in the film except for a thin surface oxide layer. Epitaxial growth results in MgZrN 2 with x-ray diffraction rocking curves with a full-width at half-maximum in the range of 0.3–3.0°, depending on the substrate. Transmission electron microscopy analysis of the MgZrN 2 film grown on a (111) MgO substrate confirms epitaxial growth and shows a sharp film/substrate interface. In-plane temperature-dependent Hall effect measurements show that the material is an n-type semiconductor with a relatively high concentration ( n 300K ≈ 10 19 –10 20 cm -3 ) of thermally activated electrons. Room-temperature transport measurements show a conductivity of 25 S cm -1 and a Seebeck coefficient of -80 μ V K -1 . Overall, these results provide an important step toward integration of rock salt MgZrN 2 with other technological nitrides for device applications.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Characterization of chromium impurities in β -Ga2O3

Chromium is a common transition-metal impurity that is easily incorporated during crystal growth. It is perhaps best known for giving rise to the 694.3 nm (1.786 eV) emission in Cr-doped Al2O3, exploited in ruby lasers. Chromium has also been found in monoclinic gallium oxide, a wide-bandgap semiconductor being pursued for power electronics. In this work, we thoroughly characterize the behavior of Cr in Ga2O3 through theoretical and experimental techniques. β-Ga2O3 samples are grown with the floating zone method and show evidence of a sharp photoluminescence signal, reminiscent of ruby. We calculate the energetics of formation of Cr from first principles, demonstrating that Cr preferentially incorporates as a neutral impurity on the octahedral site. Cr possesses a quartet ground-state spin and has an internal transition with a zero-phonon line near 1.8 eV. By comparing the calculated and experimentally measured luminescence lineshape function, we elucidate the role of coupling to phonons and uncover features beyond the Franck–Condon approximation. The combination of strong emission with a small Huang–Rhys factor of 0.05 and a technologically relevant host material renders Cr in Ga2O3 attractive as a quantum defect.

Turiansky, Mark E. (ORCID:0000000291543582)↗
DOE OSTI2025

High-Power Impulse Magnetron Sputter Deposition of Boron Carbide with Full-Face Erosion Magnetron and Mixed Ar-Ne Plasma

Boron carbide (B 4 C) is an attractive inertial confinement fusion ablator material. The fabrication of B4C ablators by magnetron sputtering requires process optimization. To increase process flexibility, here we explore high-power impulse magnetron sputter (HiPIMS) deposition of B 4 C in pure Ar and mixed Ar-Ne plasmas. Here, the results show that higher plasma discharge currents can be reached with a mixed Ar-Ne plasma in the entire working pressure range studied (5 𝑡𝑜 50 mTorr). At 45 mTorr with 10% of Ne in the Ar-Ne mix, high peak target current densities of ~1 A cm −2 were demonstrated. Films deposited with such a mixed Ar-Ne plasma with a full-face erosion magnetron source on substrates biased at −25 V exhibited higher density and improved mechanical properties, albeit with higher compressive residual stresses compared to the case of HiPIMS deposition in a pure Ar plasma. This work demonstrates additional process flexibility of the HiPIMS discharge mode for the deposition of B 4 C coatings.

Ablator capsule↗
DOE OSTI2024

Long-range magnetic order induced surface state in GdBi and DyBi

The recent discovery of unconventional surface-state pairs, which give rise to Fermi arcs and spin textures, in antiferromagnetically ordered rare-earth monopnictides attracted the interest in these materials. Here, we use angle-resolved photoemission spectroscopy measurements in conjunction with density functional theory calculations to investigate the evolution of the electronic structure of GdBi and DyBi. We find that new surface states, including a Dirac cone, emerge in the antiferromagnetic (AFM) state. However, they are located along a direction in momentum space that is different than what was found in NdSb, NdBi, and CeBi. The observed changes in the electronic structure are consistent with the presence of AFM-II-A type order.

36 MATERIALS SCIENCE↗
DOE OSTI2024

In situ coherent x-ray scattering reveals polycrystalline structure and discrete annealing events in strongly coupled nanocrystal superlattices

Solution-phase bottom up self-assembly of nanocrystals into superstructures such as ordered superlattices is an attractive strategy to generate functional materials of increasing complexity, including very recent advances that incorporate strong interparticle electronic coupling. While the self-assembly kinetics in these systems have been elucidated and related to the product characteristics, the weak interparticle bonding interactions suggest the superstructures formed could continue to order within the solution long after the primary nucleation and growth have occurred, even though the mechanism of annealing remains to be elucidated. Here, we use a combination of Bragg coherent diffractive imaging and x-ray photon correlation spectroscopy to create real-space maps of supercrystalline order along with a real-time view of the strain fluctuations in aging strongly coupled nanocrystal superlattices while they remain suspended and immobilized in solution. By combining the results, we deduce that the self-assembled superstructures are polycrystalline, initially comprising multiple nucleation sites, and that shear avalanches at grain boundaries continue to increase crystallinity long after growth has substantially slowed. This multimodal approach should be generalizable to characterize a breadth of materials in their native chemical environments, thus extending the reach of high-resolution coherent x-ray characterization to the benefit of a much wider range of physical systems. Published by the American Physical Society 2024

36 MATERIALS SCIENCE↗
DOE OSTI2020

Colloquium : Neutrino detectors as tools for nuclear security

For over 40 years, physicists have discussed possible uses for neutrino detectors in nuclear nonproliferation, arms control, and fissile materials security. Neutrinos are an attractive fission signature because they readily pass through matter. The same property makes neutrinos challenging to detect in systems that would be practical for nuclear security applications. This Colloquium presents a broad overview of several potential neutrino applications, including the near-field monitoring of known reactors, far-field monitoring of known or discovery of undeclared reactors, detection of reactor waste streams, and detection of nuclear explosions. Recent detector advances have made near-field monitoring feasible, whereas farther-field reactor detection and waste stream detection monitoring may be possible in some cases with further research and development. Very long-range reactor monitoring and nuclear explosion detection do not seem feasible for the foreseeable future due to considerable physical and/or practical constraints.

42 ENGINEERING↗
DOE OSTI2025

Atomic layer deposited aluminum nitride for interface protection of lithium germanium thiophosphate solid electrolytes

Lithium germanium thiophosphate (LGPS) is an attractive solid-state electrolyte material due to its exceptionally high ionic conductivity (~1.2 × 10 –2 S cm –1 ), comparable to many organic liquid electrolytes commonly used in batteries. Despite the high conductivity of LGPS, the susceptibility of LGPS to deleterious degradation reactions has impeded its commercial adoption into solid-state batteries. In particular, the poor voltage stability of LGPS with high-voltage cathode or lithium metal potentials often results in dramatically increasing cell impedance during galvanic cycling. Here, we use aluminum nitride (AlN) as a protection layer for Li metal anode, applied directly to the LGPS at 250 °C using plasma-enhanced atomic layer deposition, to enhance cell performance by preventing LGPS-Li metal reactions. We compare the surface chemistry and electrochemical cycling performance of atomic layer-deposited AlN grown using both plasma N 2 and NH 3 precursors. Galvanostatic cycling and electrochemical impedance spectroscopy show that AlN-coated LGPS cells perform better than bare LGPS cells in contact with Li metal anodes, with the AlN able to improve cycling longevity by over a factor of 3 in certain cases. Finally, we utilize x-ray photoelectron spectroscopy (XPS) line scans to highlight the slow room-temperature reactivity between AlN and evaporated lithium metal, and a computational model is built to aid further XPS analysis.

25 ENERGY STORAGE↗
DOE OSTI2022

Quantification of Sub-Pixel Dynamics in High-Speed Neutron Imaging

The high penetration depth of neutrons through many metals and other common materials makes neutron imaging an attractive method for non-destructively probing the internal structure and dynamics of objects or systems that may not be accessible by conventional means, such as X-ray or optical imaging. While neutron imaging has been demonstrated to achieve a spatial resolution below 10 μm and temporal resolution below 10 μs, the relatively low flux of neutron sources and the limitations of existing neutron detectors have, until now, dictated that these cannot be achieved simultaneously, which substantially restricts the applicability of neutron imaging to many fields of research that could otherwise benefit from its unique capabilities. In this work, we present an attenuation modeling approach to the quantification of sub-pixel dynamics in cyclic ensemble neutron image sequences of an automotive gasoline direct injector at a 5 μs time scale with a spatial noise floor in the order of 5 μm.

47 OTHER INSTRUMENTATION↗
NASA NTRS1973

Filament-wound vessel from an organic fiber-epoxy system.

We evaluated the PRD-49-III fiber by winding 4-in. vessels in an epoxy matrix. From over 130 vessels of various designs, the best average vessel performance factor (PV/W) based on fiber was 2,500,000 in.; based on the composite it was 1,800,000 in. The highest average fiber-failure stress was 446 ksi. It is evident that for shell structures that involve minimal shear loading this fiber/epoxy material system is indeed very attractive.

Chiao, T. T.↗
NASA NTRS1979

Graphite fiber reinforced glass matrix composites for aerospace applications

The graphite fiber reinforced glass matrix composite system is described. Although this composite is not yet a mature material, it possesses low density, attractive mechanical properties at elevated temperatures, and good environmental stability. Properties are reported for a borosilicate glass matrix unidirectionally reinforced with 60 volume percent HMS graphite fiber. The flexural strength and fatigue characteristics at room and elevated temperature, resistance to thermal cycling and continuous high temperature oxidation, and thermal expansion characteristics of the composite are reported. The properties of this new composite are compared to those of advanced resin and metal matrix composites showing that graphite fiber reinforced glass matrix composites are attractive for aerospace applications.

Prewo, K. M.↗
NASA NTRS1986

Colorless, Transparent, Aromatic Polyimide Films

New process yields aromatic condensation polyimide films essentially colorless. Films between 90- and 100-percent transparent at visible wavelength of 500 nm. Optically transparent polyimide films made from variety of aromatic condensation polyimides. Range from very pale in color to colorless, compared to bright yellow color of conventional/ commercial aromatic polyimide film. Increased transparency achieved at no sacrifice in thermal stability, flexibility, toughness, or mechanical properties. These features extremely attractive as films or coating materials for aerospace applications or for any other applications where high optical transparency or thermal stability is required.

St. Clair, A. K.↗
NASA NTRS1996

Some Considerations in the Determination of the Accuracy of a Measurement in Space of the Newtonian Gravitational Constant (G)

A commonly suggested method for determining the Newtonian constant of universal gravitation (G) is to observe the motion of two bodies of known mass moving about each other in an orbiting laboratory. In low Earth orbit (LEO), bodies constructed of even the densest material available experience a gravitational attraction that is several times smaller than the 'tidal' forces (due to their proximity to the Earth), which tend to pull them apart. While the tidal forces do not preclude stable orbits of the two objects about each other, they and the Coriolis force (in the rotating laboratory) dominate the motion, and the gravitational attraction of the two bodies may be considered a weak (but significant) contribution to the motion. As a result, compared to an experiment that would be performed in a laboratory far from the Earth, greater accuracy of measuring the motion of the two bodies may be required for a given accuracy in the determination of G. We find that the accuracy with which positions must be determined is not much different in an experiment in LEO than in one performed far from the Earth, but that rotational periods must be determined more accurately. Using a curvature matrix analysis, we also find that a value of G may be extracted (with some loss in accuracy, but probably some practical gain) from an analysis of the time dependence of the distance between the bodies rather than of a full specification (distance and direction) of their relative positions. A measurement of the gravitational constant to one part in 10(exp 4) continues to be thinkable, but one part in 10(exp 5) will be very difficult.

Baker, Stephen D.↗
NASA NTRS2006

Sulfur "Concrete" for Lunar Applications - Sublimation Concerns

Melting sulfur and mixing it with an aggregate to form "concrete" is commercially well established and constitutes a material that is particularly well-suited for use in corrosive environments. Discovery of the mineral troilite (FeS) on the moon poses the question of extracting the sulfur for use as a lunar construction material. This would be an attractive alternative to conventional concrete as it does not require water. However, the viability of sulfur concrete in a lunar environment, which is characterized by lack of an atmosphere and extreme temperatures, is not well understood. Here it is assumed that the lunar ore can be mined, refined, and the raw sulfur melded with appropriate lunar regolith to form, for example, bricks. This study evaluates pure sulfur and two sets of small sulfur concrete samples that have been prepared using JSC-1 lunar stimulant and SiO2 powder as aggregate additions. Each set was subjected to extended periods in a vacuum environment to evaluate sublimation issues. Results from these experiments are presented and discussed within the context of the lunar environment.

Grugel, Richard N.↗