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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 307 records · Page 17
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Grain subdivision and structural modifications by high-energy heavy ions in UO 2 with different initial grain size

Irradiation with 84 MeV Xe ions at peak fluence above 7 × 10 17 ions/cm 2 has been carried out on two UO 2 samples with different initial grain sizes at 300 °C and 500 °C. Characterization of both grain structure and bubble morphology has been performed using transmission electron microscopy, image analysis and precession electron diffraction. The bubble size in the large-grained sample was smaller than that in the standard-grain sample, confirming fission gas precipitation resistance in the former. The ion irradiation in the high electronic energy deposition range has caused formation of a large density of dislocations which resulted in grain polygonization for the sample with standard grain size, which was observed in multiple lamellas extracted next to each other at peak dose. The sample with large grains showed inconsistent behavior. In one case, dislocation pile-up occurred, but no sub-grain formation was observed. An adjacent location showed sub-grain formation, even if to less extent compared to the standard grain-size sample. Furthermore, these findings suggest a limited polygonization resistance in large-grained UO 2 compared to standard-grain UO 2 . Recrystallization of both sample surfaces was present, leaving unclear if this is a surface effect or a consequence of the highest energy deposition rate in this area.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2023

Orbital dependent complications for close vs well-separated electrons in diradicals

We investigate two limits in open-shell diradical systems: O3, in which the interesting orbitals are in close proximity to one another, and (C21H13)2, where there is a significant spatial separation between the two orbitals. In accord with earlier calculations, we find that standard density-functional approximations do not predict the open-shell character for the former case but uniformly predict the open-shell character for the latter case. We trace the qualitatively incorrect behavior in O3 predicted by these standard density functional approximations to self-interaction error and use the Fermi–Löwdin-orbital-self-interaction-corrected formalism to determine accurate triplet, closed-shell singlet, and open-shell broken-spin-symmetry electronic configurations. Analysis of the resulting many-electron overlap matrices allows us to unambiguously show that the broken-spin-symmetry configurations do not participate in the representation of the Ms = 0 triplet states and allows us to reliably extract the singlet–triplet splitting in O3 by analyzing the energy as a function of Fermi-orbital-descriptor permutations. The results of these analyses predict the percentage of open-shell character in O3, which agrees well with conventional wavefunction-based methods. While these techniques are expected to be required in cases near the Coulson–Fischer point, we find that they will be less necessary in diradical systems with well-separated electrons, such as (C21H13)2. Results based on energies from self-interaction-corrected generalized gradient, local density, and Hartree–Fock approximations and experimental results are in generally good agreement for O3. These results help form the basis for deriving extended Heisenberg-like Hamiltonians that are needed for descriptions of molecular magnets when there are competing low-energy electronic configurations.

Chemistry↗
DOE OSTI2017

The electronics, trigger and data acquisition system for the liquid argon time projection chamber of the DarkSide-50 search for dark matter

The DarkSide-50 experiment at the Laboratori Nazionali del Gran Sasso is a search for dark matter using a dual phase time projection chamber with 50 kg of low radioactivity argon as target. Light signals from interactions in the argon are detected by a system of 38 photo-multiplier tubes (PMTs), 19 above and 19 below the TPC volume inside the argon cryostat. We describe the electronics which processes the signals from the photo-multipliers, the trigger system which identifies events of interest, and the data-acquisition system which records the data for further analysis. The electronics include resistive voltage dividers on the PMTs, custom pre-amplifiers mounted directly on the PMT voltage dividers in the liquid argon, and custom amplifier/discriminators (at room temperature). After amplification, the PMT signals are digitized in CAEN waveform digitizers, and CAEN logic modules are used to construct the trigger, the data acquisition system for the TPC is based on the Fermilab "artdaq" software. The system has been in operation since early 2014.

Agnes, P.↗
DOE OSTI2020

Search for Electron Neutrino Anomalies with the MicroBooNE Detector

The Micro Booster Neutrino Experiment (MicroBooNE) is a Liquid Argon Time Projection Chamber (LArTPC) located in the Booster Neutrino Beam at Fermi National Accelerator Laboratory. The experiment was devised to investigate a series of observed anomalies concerning short-baseline neutrino oscillation physics. The LArTPC technology enables the experiment to study neutrino-argon scattering with unprecedented detail.This thesis presents a cosmic-ray characterisation and rate measurement. The understanding of cosmic activity in the detector - MicroBooNE's dominant background - is then used to develop cosmic rejection tools. A flavour-agnostic neutrino selection is constructed, which forms the cornerstone of this and further analyses. Inclusive muon and electron charged-current neutrino interaction selections with unprecedented purity and efficiency are presented.The first fully-automated characterisation of electron neutrinos in a muon neutrino beam with the LArTPC detector technology is performed. The Booster Neutrino Beam has an energy peaking around 1GeV and an intrinsic electron content of approximately 0.5%. The analysis investigates electrons produced in charged-current electron neutrino interactions. The kinematics of the electrons are measured along with comparisons to simulation. Most of the systematic uncertainties are constrained using a data-driven sample of charged-current muon neutrino events. The measurement of electron neutrinos originating from the Booster Neutrino Beam is a crucial component towards understanding the nature of the observed excess of low-energy electromagnetic-like events at its predecessor, MiniBooNE.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Charged-Current Electron Neutrino Measurement with the MicroBooNE Detector

MicroBooNE is the first phase of Fermilab’s Short Baseline Neutrino (SBN) Liquid Argon Time Projection Chamber (LArTPC) programme.This proceeding outlays the first characterisation of electron neutrinos in a muon neutrino beam with the LArTPC detector technology. The Booster Neutrino Beam has an energy peaking around 1GeV and an electron content of approximately 0.5%. The analysis investigates electrons produced in charged-current electron neutrino interactions. The kinematics of the electrons are measured along with comparisons to simulation. Most of the systematic uncertainties are constrained using a data-driven sample of charged-current muon neutrino events. The measurement of electron neutrinos originating from the Booster Neutrino Beam is a crucial component to understand the nature of the observed excess of low energy electromagnetic-like events at MiniBooNE.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Tuning MXene Surface Terminations for Strategic Control of Physical Properties

Scientific Achievement • Ti3C2Tx surfaces with a higher hydroxyl group concentration play a pivotal role in surface properties and were found to be thermodynamically stable. • From the electronic bonding analysis, the charge density difference and electron localization function demonstrated a significant electron localization at the hydroxyl group, which results in a locally induced dipole on the surface. • A large tunability in the work function is found from different concentrations of functional groups on the surface which can be controlled by the concentration of HF used for etching of the MAX phase to produce the resulting MXene. Research Details • The influence of termination group distribution on the surface of Ti3C2Tx MXenes from various etching concentrations of HF was evaluated • The work functions of Ti3C2Tx MXenes with differing concentrations of functional groups were determined • The influence of termination group clustering on the surface of Ti3C2Tx MXenes was investigated by visualization of the electron localization function and charge density difference

Ward, Patrick A.↗
DOE OSTI2022

Fabrication and Characterization of Iron-Based Catalysts for the Dehydrogenation of Fossil Fuels

For a prosperous and sustainable future, hydrogen is an encouraging solution due to its simple transition for industrial decarbonization and synergy for economic development. Paradoxically, current hydrogen production pathways release substantial amount of greenhouse gases into the atmosphere contributing to climate change. To keep up with increasing demand, hydrogen could be produced through microwave-assisted thermocatalytic dehydrogenation of fossil fuels without emitting carbon dioxide. This requires specified catalysts to meet the requirements of hydrogen yield and selectivity. The objective of the present research is to fabricate, characterize, and compare iron-based alumina (FeAlxOy) catalysts produced via solution combustion synthesis and iron-based catalysts on silicon carbide support (Fe/SiC) produced via incipient wetness impregnation. Heat mode, fuel type, and oxidizer mole ratio were varied for FeAlxOy catalysts, and metal loading was varied for Fe/SiC catalysts. Each resultant product was characterized by X-ray diffraction analysis, scanning electron microscopy, laser diffraction particle size analysis, and Brunauer-Emmett-Teller (BET) surface area analysis. Characterization suggests that fabrication of iron-based alumina nanocomposites through solution combustion synthesis in a muffle furnace using citric acid as the fuel yields the most promising catalyst.

Reyes, Victoria Isabel↗
NASA NTRS1973

Protonospheric columnar electron content determination. I - Analysis.

A combination of phase-path length difference and Faraday rotation angle data obtained from geostationary satellite transmissions is used to determine the integration constant necessary to convert phase-path length difference information into absolute values of total slant columnar electron content. The total content thus determined, which is the sum of the ionospheric and protonospheric contents, is measured with uncertainties about one order of magnitude smaller than the value of the protonospheric content. It is thus, in principle, possible to determine the latter by subtracting from the measurement the so-called 'Faraday content.' This idea, proposed by several authors in the past, is critically examined in the present paper. It is impossible to totally eliminate the ionospheric contribution to the measurements; however, it is shown that the degree of elimination depends on the type of distribution of the longitudinal component of the geomagnetic field along the path of observation. Satisfactory minimization of the ionospheric contribution can be accomplished only under certain geometries of observation.

Almeida, O. G.↗
NASA NTRS1974

Energetic electrons in the midlatitude nighttime E-region

An analysis of electron density profiles in the upper E region near midnight at Wallops Island is shown to indicate that the ionization rate is very strongly correlated with geomagnetic activity. This suggests that energetic electrons are the principal source of ionization at midlatitudes in the upper E region near midnight, even under rather quiet geomagnetic conditions.

Smith, L. G.↗
NASA NTRS2011

Component-Level Electronic-Assembly Repair (CLEAR) Analysis of the Problem Reporting and Corrective Action (PRACA) Database of the International Space Station On-Orbit Electrical Systems

The NASA Constellation Program is investigating and developing technologies to support human exploration of the Moon and Mars. The Component-Level Electronic-Assembly Repair (CLEAR) task is part of the Supportability Project managed by the Exploration Technology Development Program. CLEAR is aimed at enabling a flight crew to diagnose and repair electronic circuits in space yet minimize logistics spares, equipment, and crew time and training. For insight into actual space repair needs, in early 2008 the project examined the operational experience of the International Space Station (ISS) program. CLEAR examined the ISS on-orbit Problem Reporting and Corrective Action database for electrical and electronic system problems. The ISS has higher than predicted reliability yet, as expected, it has persistent problems. A goal was to identify which on-orbit electrical problems could be resolved by a component-level replacement. A further goal was to identify problems that could benefit from the additional diagnostic and test capability that a component-level repair capability could provide. The study indicated that many problems stem from a small set of root causes that also represent distinct component problems. The study also determined that there are certain recurring problems where the current telemetry instrumentation and built-in tests are unable to completely resolve the problem. As a result, the root cause is listed as unknown. Overall, roughly 42 percent of on-orbit electrical problems on ISS could be addressed with a component-level repair. Furthermore, 63 percent of on-orbit electrical problems on ISS could benefit from additional external diagnostic and test capability. These results indicate that in situ component-level repair in combination with diagnostic and test capability can be expected to increase system availability and reduce logistics. The CLEAR approach can increase the flight crew s ability to act decisively to resolve problems while reducing dependency on Earth-supplied logistics for future Constellation Program missions.

Oeftering, Richard C.↗
DOE OSTI2025

Quantitative approaches for multiscale structural analysis with atomic resolution electron microscopy

Atomic-resolution imaging with scanning transmission electron microscopy is a powerful tool for characterizing the nanoscale structure of materials, in particular features such as defects, local strains, and symmetry-breaking distortions. In addition to advanced instrumentation, the effectiveness of the technique depends on computational image analysis to extract meaningful features from complex datasets recorded in experiments, which can be complicated by the presence of noise and artifacts, small or overlapping features, and the need to scale analysis over large representative areas. Here, we present image analysis approaches which synergize real and reciprocal space information to efficiently and reliably obtain meaningful structural information with picometer scale precision across hundreds of nanometers of material from atomic-resolution electron microscope images. Damping superstructure peaks in reciprocal space allows symmetry-breaking structural distortions to be disentangled from other sources of inhomogeneity and measured with high precision. Real-space fitting of the wavelike signals resulting from Fourier filtering enables absolute quantification of lattice parameter variations and strain, as well as the uncertainty associated with these measurements. Implementations of these algorithms are made available as an open source python package.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Structural analysis of Gd 6 FeBi 2 from single-crystal X-ray diffraction methods and electronic structure calculations

The crystal structure of the gadolinium iron bis­muthide Gd 6 FeBi 2 has been characterized by single-crystal X-ray diffraction data and analyzed in detail using first-principles calculations. The structure is isotypic with the Zr 6 CoAl 2 structure, which is a variant of the ZrNiAl structure and its binary prototype Fe 2 P (Pearson code hP 9, Wyckoff sequence g f d a ). As such, the structure is best viewed as an array of tricapped trigonal prisms of Gd atoms centered alternately by Fe and Bi. The magnetic-ordering temperature of this compound ( ca 350 K) is much higher than that of other rare-earth metal-rich phases with the same or related structures. It is also higher than the ordering temperature of many other Gd-rich ternary phases, where the magnetic exchange is typically governed by Ruderman–Kittel–Kasuya–Yosida (RKKY) inter­actions. First-principles calculations reveal a larger than expected Gd magnetic moment, with the additional contribution arising from the Gd 5 d electrons. The electronic structure analysis suggests strong Gd 5 d –Fe 3 d hybridization to be the cause of this effect, rather than weak inter­actions between Gd and Bi. These details are of importance for understanding the magnetic response and explaining the high ordering tem­per­ature in this material.

Chemistry↗
DOE OSTI2026

Ion-Electron Coupling-Driven Redox Behavior in Metal–Organic Frameworks

Redox-active metal–organic frameworks (MOFs) have long been proposed as electronic transport platforms, yet the microscopic origin of their conductivity remains debated. A theoretical demonstration reveals charge transport in a Zn(pyrazole–naphthalene diimide (NDI)) MOF arising not from delocalized band-like states but from redox hopping between discrete linker sites. Using ab initio molecular dynamics simulations combined with electronic structure analysis, we established a direct link among electron injection, structural reorganization, and transport. Electron accumulation proceeds sequentially and site-selectively from imide and carbonyl groups of the NDI core progressively involving pyrazole N atoms at higher reduction states, through a hierarchy of redox-active sites. In contrast, Zn nodes remain essentially redox-inactive, which confirms their structural role. Density-of-states analysis corroborates a transport regime dominated by linker-centered states with evolving p-character upon reduction, resulting in dynamically reconfigured conduction networks. Real-time trajectories reveal anisotropic linker-to-linker electron transfer modulated by counterion coordination. This cooperative ion–electron regime emerges from potential energy surface collapse into a single low-barrier transition (ΔG ‡ ≈ 45 meV), where ionic and electronic motions evolve adiabatically on the same free-energy landscape. Elucidating redox conductivity in Zn(pyrazole–NDI) MOFs provides a theoretical framework for use in neuromorphic computing and related technologies.

Charge transfer↗
NASA NTRS2009

Modern Material Analysis Instruments Add a New Dimension to Materials Characterization and Failure Analysis

Modern analytical tools can yield invaluable results during materials characterization and failure analysis. Scanning electron microscopes (SEMs) provide significant analytical capabilities, including angstrom-level resolution. These systems can be equipped with a silicon drift detector (SDD) for very fast yet precise analytical mapping of phases, as well as electron back-scattered diffraction (EBSD) units to map grain orientations, chambers that admit large samples, variable pressure for wet samples, and quantitative analysis software to examine phases. Advanced solid-state electronics have also improved surface and bulk analysis instruments: Secondary ion mass spectroscopy (SIMS) can quantitatively determine and map light elements such as hydrogen, lithium, and boron - with their isotopes. Its high sensitivity detects impurities at parts per billion (ppb) levels. X-ray photo-electron spectroscopy (XPS) can determine oxidation states of elements, as well as identifying polymers and measuring film thicknesses on coated composites. This technique is also known as electron spectroscopy for chemical analysis (ESCA). Scanning Auger electron spectroscopy (SAM) combines surface sensitivity, spatial lateral resolution (10 nm), and depth profiling capabilities to describe elemental compositions of near and below surface regions down to the chemical state of an atom.

Panda, Binayak↗
DOE OSTI2018

Interplay between bulk and edge-bound topological defects in a square micromagnet

A field-driven transformation of a domain pattern in a square micromagnet, defined in a thin film of La 0.7 Sr 0.3 MnO 3 , is discussed in terms of creation and annihilation of bulk vortices and edge-bound topological defects with half-integer winding numbers. The evolution of the domain pattern was mapped with soft x-ray photoemission electron microscopy and magnetic force microscopy. Micromagnetic modeling, permitting detailed analysis of the spin texture, accurately reproduces the measured domain state transformation. The simulations also helped stipulate the energy barriers associated with the creation and annihilation of the topological charges and thus to assess the stability of the domain states in this magnetic microstructure.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Relation between sampling, sensitivity and precision in strain mapping using the Geometric Phase Analysis method in Scanning Transmission Electron Microscopy

The sensitivity and the precision of the Geometric Phase Analysis (GPA) method for strain characterization is a topic widely discussed in the literature and is usually difficult to quantify. Indeed, the GPA precision is intricately linked to the resolution of the strain maps defined when masking the periodic reflections in Fourier space. In this study an additional parameter, sampling, is proposed to be analyzed regarding the precision of GPA by developing the concept of a phase noise in the GPA equations. Both experimentally and theoretically, the following article demonstrates how the precision, and the sensitivity of the GPA method is improved when using a larger pixel spacing to record an electron micrograph in Scanning Transmission Electron Microscopy (STEM). In conclusion, the counterintuitive concept of increasing the field of view to improve the GPA precision results in an extension of the application of strain characterization methods in STEM towards low deformation levels.

47 OTHER INSTRUMENTATION↗