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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 919 records · Page 51
All sourcesNASA NTRSDOE OSTI
NASA NTRS2017

X-Ray Diffraction on Mars: Scientific Discoveries Made by the CheMin Instrument

The Mars Science Laboratory Curiosity landed in Gale crater in August 2012 with the goal to identify and characterize habitable environments on Mars. Curiosity has been studying a series of sedimentary rocks primarily deposited in fluviolacustrine environments approximately 3.5 Ga. Minerals in the rocks and soils on Mars can help place further constraints on these ancient aqueous environments, including pH, salinity, and relative duration of liquid water. The Chemistry and Mineralogy (CheMin) X-ray diffraction and X-ray fluorescence instrument on Curiosity uses a Co X-ray source and charge-coupled device detector in transmission geometry to collect 2D Debye-Scherrer ring patterns of the less than 150 micron size fraction of drilled rock powders or scooped sediments. With an angular range of approximately 2.52deg 20 and a 20 resolution of approximately 0.3deg, mineral abundances can be quantified with a detection limit of approximately 1-2 wt. %. CheMin has returned quantitative mineral abundances from 16 mudstone, sandstone, and aeolian sand samples so far. The mineralogy of these samples is incredibly diverse, suggesting a variety of depositional and diagenetic environments and different source regions for the sediments. Results from CheMin have been essential for reconstructing the geologic history of Gale crater and addressing the question of habitability on ancient Mars.

Rampe, E. B.↗
DOE OSTI2022

Metal-overcoated grating and method

Metallic overcoated diffraction gratings are particularly useful for high average power laser pulse compression. A dielectric oxide layer is attached to an etch-stop layer, where the dielectric oxide layer comprises a grating pattern including grating lines. Sidewalls of the grating lines taper together toward an upper surface of the dielectric oxide layer. A metallic overcoat is attached to the etch-stop layer and the dielectric oxide layer.

Nguyen, Hoang T.↗
DOE OSTI2021

Strain-Induced Lateral Heterostructures in Patterned Semiconductor Nanomembranes for Micro- and Optoelectronics

The ability to tailor the energy band lineup of semiconductor materials plays a key role in the development of many electronic and optoelectronic devices and normally relies on heteroepitaxy. In this work, we report a different method, based on strain engineering, for the controlled introduction of variations in bandgap energy with lateral position in thin films. External stress is applied on Ge nanomembranes stacked with an array of amorphous-Si pillars in order to create a non-uniform strain (and therefore bandgap energy) distribution commensurate with the sample thickness variations. The resulting strain profiles are mapped using Bragg diffraction with a hard X-ray probe featuring nanoscale spatial resolution. Compared with traditional heterostructures grown by epitaxial techniques, these strain-engineered samples involve a single chemical composition and are not limited in the choice of compatible materials by any restriction imposed by lattice-matching requirements. Furthermore, their energy band lineups can be patterned in nearly arbitrary shapes using nanolithography to control the thickness profile and can be tuned actively by varying the applied stress. As a result, these structures are attractive for a wide range of device applications (including lasers, LEDs, solar cells, and thermoelectrics) that require complex heterostructure lineups with multiple bandgap energies.

36 MATERIALS SCIENCE↗
DOE OSTI2022

X-ray beam monitoring and wavelength calibration using four-beam diffraction

Rigorous dynamical theory calculations show that four-beam diffraction (4BD) can be activated only by a unique photon energy and a unique incidence direction. Thus, 4BD may be used to precisely calibrate X-ray photon energies and beam positions. Based on the principles that the forbidden-reflection 4BD pattern, which is typically an X-shaped cross, can be generated by instant imaging using the divergent beam from a point source without rocking the crystal, a detailed real-time high-resolution beam (and source) position monitoring scheme is illustrated for monitoring two-dimensional beam positions and directions of modern synchrotron light sources, X-ray free-electron lasers and nano-focused X-ray sources.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Geometrically Tunable Beamed Light Emission from a Quantum‐Dot Ensemble Near a Gradient Metasurface

Abstract Optical metasurfaces have been widely investigated in recent years as a means to tailor the wavefronts of externally incident light for passive device applications. At the same time, their use in active optoelectronic devices such as light emitters is far less established. This work explores their ability to control the radiation properties of a nearby continuous ensemble of randomly oriented incoherent dipole sources via near‐field interactions. Specifically, a film of colloidal quantum dots is deposited on a plasmonic metasurface consisting of a 1D array of metallic nanoantennas on a metal film. The array is designed to introduce a linear phase profile upon reflection, and a bi‐periodic nanoparticle arrangement is introduced to ensure adequate sampling of the desired phase gradient. Highly directional radiation patterns are correspondingly obtained from the quantum dots at an enhanced emission rate. The underlying radiation mechanism involves the near‐field excitation of surface plasmon polaritons at the metal film, and their selective diffractive scattering by the metasurface into well‐collimated beams along predetermined geometrically tunable directions. These results underscore the distinctive ability of metasurfaces to control radiation properties directly at the source level, which is technologically significant for the continued miniaturization and large‐scale integration of optoelectronic devices.

Wang, Xiaowei↗
NASA NTRS1993

Fabricating binary optics: An overview of binary optics process technology

A review of binary optics processing technology is presented. Pattern replication techniques have been optimized to generate high-quality efficient microoptics in visible and infrared materials. High resolution optical photolithography and precision alignment is used to fabricate maximally efficient fused silica diffractive microlenses at lambda = 633 nm. The degradation in optical efficiency of four-phase-level fused silica microlenses resulting from an intentional 0.35 micron translational error has been systematically measured as a function of lens speed (F/2 - F/60). Novel processes necessary for high sag refractive IR microoptics arrays, including deep anisotropic Si-etching, planarization of deep topography and multilayer resist techniques, are described. Initial results are presented for monolithic integration of photonic and microoptic systems.

Stern, Margaret B.↗
NASA NTRS2013

Parasitic Interference in Nulling Interferometry

Nulling interferometry aims to detect faint objects close to bright stars. Its principle is to produce a destructive interference along the line of sight so that the stellar flux is rejected, while the flux of the off-axis source can be transmitted. In practice, various instrumental perturbations can degrade the nulling performance. Any imperfection in phase, amplitude or polarization produces a spurious flux that leaks to the interferometer output and corrupts the transmitted off-axis flux. One of these instrumental perturbations is the crosstalk phenomenon, which occurs because of multiple parasitic reflections inside transmitting optics, and/or diffraction effects related to beam propagation along finite size optics. It can include a crosstalk of a beam with itself, and a mutual crosstalk between different beams. This can create a parasitic interference pattern, which degrades the intrinsic transmission map - or intensity response - of the interferometer. In this context, we describe how this instrumental effect impairs the performance of a Bracewell interferometer. A simple formalism is developed to derive the corresponding modified intensity response of the interferometer, as a function of the two parameters of interest: the crosstalk level (or contamination rate) and the phase shift between the primary and secondary - parasitic - beams. We then apply our mathematical approach to a few scientific cases, both analytically and using the GENIESIM simulation software, adapted to handle coherent crosstalk. Our results show that a coherent crosstalk level of about 1 per cent implies a 20 per cent drop of the signal-to-noise ratio at most. Careful attention should thus be paid to reduce the crosstalk level inside an interferometric instrument and ensure an instrumental stability that provides the necessary sensitivity through calibration procedures.

circumstellar matter↗
DOE OSTI2026

Conditional diffusion machine-learning framework for mapping valence electron distribution from convergent beam electron diffraction

Quantitative convergent beam electron diffraction (CBED) enables determination of aspherical valence electron distributions through refinement of low-order structure factors, which are highly sensitive to chemical bonding and charge density variations. However, conventional quantitative CBED (QCBED) requires solving a highly nonlinear inverse problem with many coupled parameters, and computationally intensive dynamical diffraction calculations, making it time-consuming and difficult to apply to complex systems. More broadly, reconstructing charge density and orbital electron distribution from diffraction data has long been a central challenge in both x-ray and electron crystallography. Here, in this study, we introduce an artificial-intelligence (AI)-based framework that replaces traditional refinement with a data-driven inverse solver. Using a large synthetic CBED dataset generated by Bloch-wave simulations, we train a conditional diffusion model to directly infer crystal structural parameters and multipole density formalism parameters, and hence valence electron distributions, from CBED patterns alone. By learning from forward simulations across realistic parameter space, the model effectively solves the inverse problem. Compared with direct regression approaches, the diffusion-based framework provides posterior parameter distributions for rigorous uncertainty quantification while preserving quantitative fidelity and reducing analysis time by orders of magnitude. By eliminating the need for external single-crystal x-ray diffraction data and complex nonlinear refinement, this approach enables practical, high-throughput, and in situ quantitative CBED, enabling real-time mapping of valence electron distributions and their correlation with functional responses in quantum and energy materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Quantitative measurements of density in shock-compressed silver up to 330 GPa using x-ray diffraction

This work presents a structural study of shock-compressed states in Ag to 331 GPa, accessed via laser shock compression. Structures of the resulting crystalline phases and the average atomic distribution of the liquid state are determined using in situ x-ray diffraction. We employ structure factor analysis, adapted for a non-monochromatic x-ray source, to determine the density of the liquid phase from analysis of x-ray diffraction data for the first time in shock compressed Ag. We also present a detailed analysis of the crystalline phases, which shows good agreement with the phase boundaries reported in previous experimental and theoretical works. We utilize the whole powder pattern fitting approach implemented in the MAUD package to constrain stacking faults in the face centered cubic structure. We observe the ambient fcc structure up to a stress of 146 GPa before a transition to a body-centered cubic structure and liquid phase at 179 GPa, with full melting above 212 GPa.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Atomic-scale probing of short-range order and its impact on electrochemical properties in cation-disordered oxide cathodes

Abstract Chemical short-range-order has been widely noticed to dictate the electrochemical properties of Li-excess cation-disordered rocksalt oxides, a class of cathode based on earth abundant elements for next-generation high-energy-density batteries. Existence of short-range-order is normally evidenced by a diffused intensity pattern in reciprocal space, however, derivation of local atomic arrangements of short-range-order in real space is hardly possible. Here, by a combination of aberration-corrected scanning transmission electron microscopy, electron diffraction, and cluster-expansion Monte Carlo simulations, we reveal the short-range-order is a convolution of three basic types: tetrahedron, octahedron, and cube. We discover that short-range-order directly correlates with Li percolation channels, which correspondingly affects Li transport behavior. We further demonstrate that short-range-order can be effectively manipulated by anion doping or post-synthesis thermal treatment, creating new avenues for tailoring the electrochemical properties. Our results provide fundamental insights for decoding the complex relationship between local chemical ordering and properties of crystalline compounds.

25 ENERGY STORAGE↗
DOE OSTI2024

A method for crystallographic mapping of an alpha-beta titanium alloy with nanometre resolution using scanning precession electron diffraction and open-source software libraries

An approach for the crystallographic mapping of two-phase alloys on the nanoscale using a combination of scanned precession electron diffraction and open-source python libraries is introduced in this paper. This method is demonstrated using the example of a two-phase α/β titanium alloy. The data were recorded using a direct electron detector to collect the patterns, and recently developed algorithms to perform automated indexing and analyse the crystallography from the results. Very high-quality mapping is achieved at a 3 nm step size. The results show the expected Burgers orientation relationships between the α laths and β matrix, as well as the expected misorientations between α laths. A minor issue was found that one area was affected by 180° ambiguities in indexing occur due to this area being aligned too close to a zone axis of the α with twofold projection symmetry (not present in 3D) in the zero-order Laue Zone, and this should be avoided in data acquisition in the future. Nevertheless, this study demonstrates a good workflow for the analysis of nanocrystalline two- or multi-phase materials, which will be of widespread use in analysing two-phase titanium and other systems and how they evolve as a function of thermomechanical treatments.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Untangling the threads of cellulose mercerization

Naturally occurring plant cellulose, our most abundant renewable resource, consists of fibers of long polymer chains that are tightly packed in parallel arrays in either of two crystal phases collectively referred to as cellulose I. During mercerization, a process that involves treatment with sodium hydroxide, cellulose goes through a conversion to another crystal form called cellulose II, within which every other chain has remarkably changed direction. We designed a neutron diffraction experiment with deuterium labelling in order to understand how this change of cellulose chain direction is possible. Here we show that during mercerization of bacterial cellulose, chains fold back on themselves in a zigzag pattern to form crystalline anti-parallel domains. This result provides a molecular level understanding of one of the most widely used industrial processes for improving cellulosic materials.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Two Polymorphs of BaZn 2 P 2 : Crystal Structures, Phase Transition, and Transport Properties

Here, the novel α-BaZn 2 P 2 structural polymorph has been synthesized and structurally characterized for the first time. Its structure, elu-cidated from single crystal X-ray diffraction, indicates that the compound crystallizes in the orthorhombic α-BaCu 2 S 2 structure type, with unit cell parameters a = 9.7567(14) Å, b = 4.1266(6) Å, and c = 10.6000(15) Å. With β-BaZn 2 P 2 being previously iden-tified as belonging to the ThCr 2 Si 2 family, and with the precedent of structural phase transitions between the α-BaCu 2 S 2 type and the ThCr 2 Si 2 type, the potential for the pattern to be extended to the two different structural forms of BaZn 2 P 2 was explored. Thermal analysis suggest that a first order phase transition occurs at ~1123 K, whereby the low-temperature orthorhombic α-phase transforms to a high-temperature tetragonal β-BaZn 2 P 2 ; the structure of which was also studied and confirmed by single-crystal X-ray diffraction. Preliminary transport properties and band structure calculations indicate that α-BaZn 2 P 2 is a p-type, narrow-gap semiconductor with a direct bandgap (Eg) of 0.5 eV. The Seebeck coefficient, S(T), for the material increases steadily from the room temperature value of 119 µV/K to 184 µV/K at 600 K. The electrical resistivity of α-BaZn 2 P 2 is relatively high, on the order of 40 mΩ·cm, and the ρ(T) dependence shows gradual decrease upon heating. Such behavior is comparable to those of the typical semimetals or degenerate semiconductors. Although the observed values of the as-synthesized samples are not optimal, the carrier concentration can apparently be tuned to fall between the values of metals and semiconductors, thus providing an open window for optimizing this phase towards achieving an enhanced thermoelectric figure of merit zT. The calculated indirect band gap for the β-BaZn 2 P 2 phase is Eg = 0.03 eV which is about an order of magnitude lower than that of α-BaZn 2 P 2 . It is expected that the cage-like structural motif and layered structure possessed by α-BaZn 2 P 2 and β-BaZn 2 P 2 phases, respectively, would promote the realiza-tion of a low thermal conductivity in both compounds.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Voltage and temperature effects on low cobalt lithium-ion battery cathode degradation

Degradation of low cobalt lithium-ion cathodes was tested using a full factorial combination of upper cut-off voltage (4.0 V and 4.3 V vs. Li/Li + ) and operating temperature (25 °C and 60 °C). Half-cell batteries were analyzed with electrochemical and microstructural characterization methods. Electrochemical performance was assessed with galvanostatic cycling, cyclic voltammetry (CV), and electrochemical impedance spectroscopy (EIS) supported by distribution of relaxation times (DRT) analysis. Electrode microstructure was characterized with scanning electron microscopy (SEM), X-ray diffraction (XRD), and X-ray absorption near edge structure (XANES) imaging. Higher cut-off voltage cycling shows presence of NiO x formation, a low diffusivity rock-salt phase, in both CV and XRD data. XRD patterns confirmed that the rock-salt phase was beginning to form at the low cut-off voltage at high temperature, but in much lower intensity than at the high cut-off voltage. Higher temperature accelerates degradation processes at both voltages. Degradation factors at high temperature include NiO x formation, cathode material dissolution, and electrolyte decomposition. SEM analysis suggests that supporting phases may isolate and disconnect active material particles reducing capacity retention and battery life cycle. DRT analysis and XANES imaging show that both high temperature samples revealed a NiO x phase based on an increased diffusive impedance and a visible shift in the XANES spectra. The low cut-off voltage, high temperature sample showed a split peak and shift to lower energies indicating early formation of the NiO x phase. The diffusive impedance, which hinders intercalation and deintercalation, is driven by the formation of the NiO x phase. While primarily driven by cut-off voltage, elevated temperature also contributes to this degradation mechanism.

electrochemical impedance spectroscopy↗
DOE OSTI2022

Crystal structure and magnetic properties in semiconducting Eu 3-δ Zn x Sn y As 3 with Eu-Eu dimers

Magnetic structure and crystal symmetry, which primarily determine the time-reversal and inversion symmetry, may give rise to numerous exotic quantum phenomena in magnetic semiconductors and semimetals when arranged in different patterns. Here, a new layered magnetic semiconductor, Eu 3-δ Zn x Sn y As 3 , was discovered and high-quality single crystals were grown using the Sn flux. According to structural characterization by x-ray diffraction and atomic-resolution scanning transmission electron microscopy, Eu 3-δ Zn x Sn y As 3 is found to crystallize in a hexagonal symmetry with the space group P6 3 /mmc (No. 194). After examining different specimens, we conclude that their stoichiometry is fixed at ~Eu 2.6 Zn 0.65 Sn 0.85 As 3 , which meets the chemical charge balance. Eu 3-δ Zn x Sn y As 3 is composed of septuple (Eu 1-δ Sn y As 2 )-Eu-(Zn x As)-Eu sequences. The shortest Eu–Eu distance in the system is between two Eu layers separated by Zn x As along the c-axis. Magnetization measurement shows an antiferromagnetic ordering in Eu 3-δ Zn x Sn y As 3 at T N ~ 12 K, where the magnetic easy-axis is along the c-axis, and Mössbauer spectroscopy observes magnetic hyperfine splitting on Eu and Sn at 6 K. Magnetic anisotropy is significantly different from the ones along the ab-plane in other layered Eu-based magnetic semimetals. Heat capacity measurements confirm the magnetic transition around 12 K. Electrical resistivity measurement indicates semiconductor behavior with a band gap of ~0.86 eV. Finally, various Eu-based magnetic semiconductors could provide a tunable platform to study potential topological and magnetic properties.

36 MATERIALS SCIENCE↗
NASA NTRS1986

Subreflector extension for improved efficiencies in Cassegrain antennas - GTD/PO analysis

Both offset and symmetric Cassegrain reflector antennas are used in satellite and ground communication systems. It is known that the subreflector diffraction can degrade the performance of these reflectors. A geometrical theory of diffraction/physical optics analysis technique is used to investigate the effects of the extended subreflector, beyond its optical rim, on the reflector efficiency and far-field patterns. Representative numerical results are shown for an offset Cassegrain reflector antenna with different feed illumination tapers and subreflector extensions. It is observed that for subreflector extensions as small as one wavelength, noticeable improvements in the overall efficiencies can be expected. Useful design data are generated for the efficiency curves and far-field patterns.

Rahmat-Samii, Yahya↗
NASA NTRS1989

Sequentially evaporated thin Y-Ba-Co-O superconducting films on microwave substrates

The development of high T sub c superconducting thin films on various microwave substrates is of major interest in space electronic systems. Thin films of YBa2Cu3O(7-Delta) were formed on SrTiO3, MgO, ZrO2 coated Al2O3, and LaAlO3 substrates by multi-layer sequential evaporation and subsequent annealing in oxygen. The technique allows controlled deposition of Cu, BaF2 and Y layers, as well as the ZrO buffer layers, to achieve reproducibility for microwave circuit fabrication. The three layer structure of Cu/BaF2/Y is repeated a minimum of four times. The films were annealed in an ambient of oxygen bubbled through water at temperatures between 850 C and 900 C followed by slow cooling (-2 C/minute) to 450 C, a low temperature anneal, and slow cooling to room temperature. Annealing times ranged from 15 minutes to 5 hrs. at high temperature and 0 to 6 hr. at 450 C. Silver contacts for four probe electrical measurements were formed by evaporation followed with an anneal at 500 C. The films were characterized by resistance-temperature measurements, energy dispersive X-ray spectroscopy, X-ray diffraction, and scanning electron microscopy. Critical transition temperatures ranged from 30 K to 87 K as a function of the substrate, composition of the film, thicknesses of the layers, and annealing conditions. Microwave ring resonator circuits were also patterned on these MgO and LaAlO3 substrates.

Valco, G. J.↗