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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 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
NASA NTRS1993

LDEF microenvironments, observed and predicted

A computer model for prediction of atomic oxygen exposure of spacecraft in low earth orbit, referred to as the primary atomic oxygen model, was originally described at the First Long Duration Exposure Facility (LDEF) Post-Retrieval Symposium. The primary atomic oxygen model accounts for variations in orbit parameters, the condition of the atmosphere, and for the orientation of exposed surfaces relative to the direction of spacecraft motion. The use of the primary atomic oxygen model to define average atomic oxygen exposure conditions for a spacecraft is discussed and a second microenvironments computer model is described that accounts for shadowing and scattering of atomic oxygen by complex surface protrusions and indentations. Comparisons of observed and predicted erosion of fluorinated ethylene propylene (FEP) thermal control blankets using the models are presented. Experimental and theoretical results are in excellent agreement. Work is in progress to expand modeling capability to include ultraviolet radiation exposure and to obtain more detailed information on reflecting and scattering characteristics of material surfaces.

Bourassa, R. J.↗
NASA NTRS1994

The Fraternal Twins of Quartet O4(+)

Eleven stationary geometries of quartet O4(+) have been studied by ab initio methods. The geometries were optimized at the Complete Active Space Self-Consistent Field (CASSCF) level of theory and the energies were calculated by the multiconfigurational second order pertubation method (CASPT2), using Double-Zeta Plus polarization (DZP), Triple-Zeta Plus Double Polarization (TZ2P), average Atomic Natural Orbital (ANO) (5s4p2d) and average ANO (6s5p3d2f) basis sets. The rectangular and trans-planar structures are found to be the most stable, with an energy barrier to conversion between the two at the threshold of dissociation. Both have a delocalized hole and are stable relative to separated 02 and 02(+)by 11.0 and 11.5 kcal/mol for the rectangular and the 2 trans-planar structure, respectively, compared with the experimentally deduced energy in the range of 9.2 to 10.8 kcal/mol. The adiabatic ionization potentials of 04 and 02 are computed to be 11.67 and 12.21 eV, while experimental values are 11.66 and 12.07 eV, respectively. The vibrational frequencies have been computed for all degrees of freedom at the CASSCF level of theory. Symmetry breaking is found to be a particular problem in the computation of the antisymmetric stretch frequency for the delocalized structures at the CASSCF level of theory. Attempts to rectify these problems using the restricted active space self-consistent field (RASSCF) method leads to additional difficulties, but further analysis yields insight into the symmetry breaking and problems with earlier calculations. Finally, a nonorthogonal configuration interaction (CI) calculation based on the interaction of localized CASSCF wave functions using the Complete Active Space State Interation (CASSI) method leads to a balanced treatment of the antisymmetric stretch which is free from symmetry breaking. The study explains the four most prominent absorption frequencies observed in the partially unassigned IR spectrum of O4(+) isolated in solid neon as the antisymmetric OO stretch, and the combination band of the symmetric and antisymmetric 00 stretch of both the rectangular and trans-planar structures.

Lindh, Roland↗
DOE OSTI2024

Precise Compositional Characterization of Plutonium Alloys by Electron Probe Microanalysis

Key Takeaway Points: • Unlike most other materials, the precise compositional analysis of plutonium, including compounds and alloys, is riddled by numerous difficulties that are unique to the element, including the high atomic number and radioactive nature. There’s work to be done! • Radioactive materials require special handling to ensure precise compositions can be measured by EPMA. • Mean Atomic Number background corrections are limited due to high average atomic number. • Mass Absorption Coefficients are unknown for most light elements. Quantification relies upon calibration curves. • Principal Component Analysis could be a useful tool to improve interpretation of complicated, multiple element X-ray maps.

Maner, IV, James L.↗
NASA NTRS1979

Mechanisms of boron fiber strengthening by thermal treatment

The fracture strain for boron on tungsten fibers was studied for improvement by heat treatment under vacuum or argon environments. The mechanical basis for this improvement is thermally-induced axial contraction of the entire fiber, whereby strength-controlling core flaws are compressed and fiber fracture strain increased by the value of the contraction strain. By highly sensitive measurements of fiber density and volume, the physical mechanism responsible for contraction under both environments was identified as boron atom diffusion out of the fiber sheath. The fiber contracts because the average volume of the resulting microvoid was determined to be only 0.26 plus or minus 0.09 the average atomic volume of the removed atom. The basic and practical implications of these results are discussed with particular emphasis on the theory, use, and limitations of heat-induced contraction as a simple cost-effective secondary processing method.

Dicarlo, J. A.↗
NASA NTRS1979

Mechanisms of boron fiber strengthening by thermal treatment

The fracture strain for boron on tungsten fibers can be improved by heat treatment under vacuum or argon environments. The mechanical basis for this improvement is thermally-induced axial contraction of the entire fiber, whereby strength-controlling core flaws are compressed and fiber fracture strain increased by the value of the contraction strain. By highly sensitive measurements of fiber density and volume, the physical mechanisms responsible for contraction under both environments was identified as boron atom diffusion out of the fiber sheath. The fiber contracts because the average volume of the resulting microvoid was determined to be only 0.26 + or - 0.09 the average atomic volume of the removed atom. The basic and practical implications of these results are discussed with particular emphasis on the theory, use, and limitations of heat-induced contraction as a simple cost-effective secondary processing method.

Dicarlo, J. A.↗
DOE OSTI2021

Pressure-induced spin crossover in a Fe 78 Si 9 B 13 metallic glass

The pressure effect on structures and properties of a Fe 78 Si 9 B 13 metallic glass was investigated by in situ high-pressure synchrotron Fe Kβ x-ray emission spectroscopy and x-ray diffraction, and electrical resistivity measurements up to ~51 GPa. The study reveals a reversible and continuous pressure-induced high- to low-spin crossover of Fe atoms in an amorphous structure. The changes of the local spin moment can be scaled to match its average atomic distance shrinkage very well during compression. The crossover of electronic spin states in the Fe 78 Si 9 B 13 metallic glass resembles that of typical crystalline Fe-bearing materials but without a sharp atomic volume collapse and an abrupt electrical resistivity jump. Furthermore, these findings could help guide applications of Fe-based metallic glasses as a soft ferromagnetic material at extreme conditions and also improve our understanding of magnetism and coupling of its changes with disordered atomic structures and other properties in metallic glasses.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Spatially correlated incommensurate lattice modulations in an atomically thin high-temperature Bi 2.1 Sr 1.9 CaCu 2.0 O 8+y superconductor

Strong variations in superconducting critical temperatures in different families of the cuprate perovskites, even with similar hole doping in their copper-oxygen planes, suggest the importance of lattice modulation effects. The one-dimensional incommensurate lattice modulation (ILM) of Bi 2 Sr 2 CaCu 2 O 8+y , with the average atomic positions perturbed beyond the unit cell6, offer s an ideal test ground for studying the interplay between superconductivity and the long-range incommensurate lattice fluctuations. Here we report Scanning nano X-ray Diffraction (SnXRD) imaging of incommensurate lattice modulations in Bi 2 Sr 2 CaCu 2 O 8+y Van der Waals heterostructures of thicknesses down to two-unit cells. Using SnXRD, we probe that the long-range and short-range incommensurate lattice modulations in bulk sample surface with spatial resolution below 100 nm. We find that puddle-like domains of ILM of size uniformly evolving with dimensionality. In the 2-unit cell thin sample, it is observed that the wavevectors of the long- and short-range orders become anticorrelated with emerging spatial patterns having a directional gradient. The emerging patterns, originated by tiny tuning of lattice strain, induce static mesoscopic charge density waves. Finally, our findings thus demonstrate that the strain can be used to tune and control the electromagnetic properties of two-dimensional high-temperature superconductors.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Effects of screening and pressure ionization on the electron broadening of spectral lines in dense plasmas

Collisions between electrons and radiating atoms broaden spectral absorption and emission lines in dense plasmas. High densities also introduce screening and pressure ionization effects that distort the wave functions of both bound and free electrons. In order to study how dense plasma effects influence the electron broadening of spectral lines, this paper incorporates electron wave functions from an average-atom (AA) model to calculate the linewidth of the B III 2⁢𝑝−2⁢𝑠 transition at 𝑇 = 10 eV for mass densities ranging from 𝜌 = 10 −4 to 0.4⁢ g⁡/cc. The calculation method uses the impact approximation, allowing the linewidth to be written in terms of electron-collision cross sections and an interference term. Compared to an otherwise identical calculation that uses Coulomb free wave functions, the AA method is found to modify both the cross sections and the resulting linewidth at sufficiently high density by introducing screening and pressure-ionized bound states. Screening lowers the cross sections at low energies and near electron excitation thresholds, while pressure-ionized bound states introduce resonances into the continuum. Thus, as the density increases, the relative linewidth between the AA and Coulomb calculations follows a general decrease because of screening, with sharp increases at various intervals due to pressure ionization. Finally, the AA results are also compared with a common approach to introduce screening through the interaction potential and reduced models that use the Bethe formula for the inelastic electron-collision cross sections.

electronic excitation & ionization↗
NASA NTRS1976

Global atomic hydrogen density derived from OGO-6 Lyman-alpha measurements

The paper analyzes a one-year set of Lyman-alpha airglow data measured in the local zenith at altitudes from 400 to 1100 km by a UV photometer aboard OGO-6. The zenith-intensity data are fitted to theoretical airglow calculations in four spherically symmetric models of the hydrogen geocorona to determine both the Ly-alpha solar flux at line center and the average atomic hydrogen column density. After correcting for a loss of instrument sensitivity, the Ly-alpha flux is found to be linearly correlated with daily Zurich sunspot number. It is also found that the hydrogen density is inversely correlated with Jacchia exospheric temperature, but the dependence is not that predicted by steady-state models with Jeans evaporative escape as the only loss mechanism. It is suggested that charge-exchange production of fast hydrogen atoms from 'hot' ionospheric protons might provide the additional loss this result requires.

Thomas, G. E.↗
NASA NTRS2012

Chemical Mapping of Vesta

Vesta s surface mineralogy and composition have been studied for decades via telescopic spectroscopy and laboratory analyses of the howardite, eucrite, and diogenite (HED) meteorites, which are thought to originate from Vesta. Visible and infrared reflectance measurements by Dawn have broadly confirmed the paradigm established by Earth-based work, strengthening the Vesta-HED connection. The Dawn mission has achieved a milestone by completing the first chemical measurements of a main-belt asteroid using nuclear spectroscopy. Dawn s Gamma Ray and Neutron Detector (GRaND) has globally mapped the composition of Vesta, including the portions of the northern hemisphere not illuminated by solar radiation. GRaND is sensitive to the composition of the bulk regolith to depths of several decimeters. Abundances and/or detection limits for specific elements and elemental ratios, such as H, Fe, Si, Fe/O, Fe/Si, and K, have been measured. Variations in the average atomic mass and neutron macroscopic absorption cross section have been characterized. The measurements constrain the relative proportions of HED whole-rock end-members, providing measurements of the pyroxene and plagioclase content of the regolith, thereby constraining the processes underlying Vesta s differentiation and crustal evolution. The spatial resolution of GRaND is sufficient to determine basin-average compositions of Veneneia and Rheasilvia, which may contain outcrops of Vesta s olivine-rich mantle. While the elemental composition of Vesta s regolith is similar to the meteorites, there are notable departures from HED whole-rock compositions. While these differences are not sufficient to topple the Vesta-HED paradigm, they provide insight into global-scale processes that have shaped Vesta s surface. Questions addressed by the analysis of GRaND data include: (i) Is Vesta the source of the Fe-rich mesosiderites? (ii) Are evolved, igneous lithologies present on Vesta s surface? (iii) What are the origins of exogenic materials found in Vesta s regolith? (iv) Is the vestan mantle exposed within the southern basins?

Prettyman, Thomas H.↗
DOE OSTI2020

Investigation of the structure and chemical nature of Pd fission product agglomerations in irradiated TRISO particle SiC

Tristructural-isotropic (TRISO)-coated fuel particles are used in high-temperature gas-cooled nuclear reactors. Although the polycrystalline 3C-SiC layer acts as the main barrier to fission product release, post-irradiation examinations have shown that certain metallic fission products are found outside of the TRISO coated particle, with no observable micro-cracks or other mechanical failure feature. In this study, an atomic resolution transmission electron microscopy investigation of a SiC layer of a neutron irradiated (19.38% fissions per initial metal atom average burnup; 1072°C time-averaged temperature) TRISO-coated particle from the first advanced gas reactor experiment at Idaho National Laboratory containing mainly Pd and U was conducted. The fission product Pd was found to be present at dislocation cores associated with twins, stacking faults, and their intersections. The Pd present at the dislocation cores were bonded to Si, suggesting that the diffusion of Pd along the SiC dislocation cores involves the formation of Pd-Si bonds. Evidence of single atom grain boundary migration was also found. Fission product agglomerations at grain boundaries most likely consist of a random solid solution containing Si-FP, Si-C, and C-C type bonding arrangements. No difference in the Si- or C-bonding environment is found for the unoccupied grain boundary adjacent to a fission product agglomeration compared to the bulk SiC.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2025

Anomalous lattice relaxation dynamics in optimally doped La 2−𝑥⁢ Sr 𝑥 ⁢CuO 4

The atomic lattice plays a critical role in the emergence of high-𝑇 𝑐 superconductivity in cuprates. While the dynamics associated with electron-lattice coupling typically unfold on picosecond-to-femtosecond timescales, we present an x-ray photon correlation spectroscopy investigation on an optimally doped La-based cuprate that reveals a strong response of kilosecond-scale lattice relaxation dynamics to the superconducting state. Notably, an anomaly emerges around 𝑇 𝑐 : upon cooling into the superconducting state, the average atomic relaxation lifetime decreases, i.e., dynamics accelerate. This indicates a significant change in the local disorder-induced strain field dynamics at the superconducting transition, highlighting a remarkable coupling between superconductivity and the lattice on quasistatic timescales.

Petsch, A. N. [SLAC National Accelerator Laborator↗
DOE OSTI2023

Understanding Biases in Sample Preparation Techniques for Coupled Scanning Electron Microscopy and MAMA PuO 2 Morphological Analysis

In this project, the scanning electron microscopy (SEM) sampling method used during the statistical design study (SDS) was investigated to determine if any sampling biases were present in the analyzed data. Using standard particle size distribution powders from the National Institute of Standards and Technology (NIST 1984 standard reference material) with the origin wet dispersion method, it was determined that a bias to smaller particles was present. This was supported by theoretical calculations using Stokes’ law to determine the settling rate of spherical particles of roughly the same size and mass as those found in the SDS. Based on the theoretical calculations, it was determined that the settling rate for each of the 76 powder sets in the SDS could be unique based on specific particle shape and mass distributions, making a universal correction factor/formula not applicable. Therefore, priority shifted to developing an improved wet dispersion method that significantly reduced the particle settling rate for all particle size and shapes. This was achieved by replacing the original solvent (isopropyl alcohol) with a heavy liquid (lithium heteropolytungstates), which dramatically slowed the settling rate and allowed for the capture of a suitable homogeneous aliquot. SEM imaging and Morphological Analysis for Material Attribution (MAMA) software analysis were conducted on the NIST standard, and the SEM/MAMA data were compared to data captured by a dynamic image analysis particle size analyzer. The resulting data confirmed that the new wet dispersion method does indeed deliver an improved representative aliquot to the SEM stub. For instance, in the NIST certificate, the average particle size is ~17.1 µm ± 2.2 µm with a normal distribution. The initial wet dispersion method resulted in a drastically reduced average particle size of 6.1 µm in addition to a non-representative heavy bi-modal distribution whereas the improved LST wet dispersion method resulting in an average particle size that was much closer to the NIST certificate (12.7 µm) with a similar normal distribution. Although the improved method was still short of the NIST certificate average, atomic force microscopy analysis determined that the resulting ~20-25% reduction in size was due to particles sinking into the carbon sticky tape used for SEM imaging. It is believed that that this bias can be calibrated in a much more predicable manner than the original settling rate bias. In addition, the matching normal distribution curves between the NIST certificate and the heavy liquid method indicate a much-improved representative aliquot has been sampled and imaged. A surrogate CeO 2 powder was used to reflect PuO 2 more accurately and to aid in implementing radiological controls and shielding. The resulting data sets from the SEM/MAMA method and the particle size analyzer give almost identical average particle sizes and particle distribution statistics. Future work will re-analyze several select runs from the SDS to determine if morphological signatures can be found with the improved sampling method.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Modelling Thomson Scattering in a Hydrogen Plasma at Stellar Interior Conditions Using the Hypernetted‐Chain Approach

Under the extreme conditions found in small stars, where electron degeneracy and Coulomb coupling are significant, accurate modeling of Thomson scattering is crucial for determining opacity, a primary quantity for stellar energy transport. We use hypernetted-chain calculations, incorporating quantum pseudopotentials and electron-exchange effects to obtain the electron–electron static structure factor to calculate the Thomson scattering transport cross-section for conditions prevailing in the interior of small stars. These results are compared to those from average-atom simulations and analytical calculations. Our findings support laboratory astrophysics experiments aimed at benchmarking opacity models for stellar interiors, particularly for red dwarf stars, and help to bridge theoretical models with observations.

ICF↗
DOE OSTI2023

Understanding non-stochiometric deposition of multi-principal elemental NiCoCr thin films

Multi-principal elemental NiCoCr thin films with compositional flexibility have potential applications as a thermal barrier, corrosion-resistant coatings, and functional energy materials. In this study, the non-stochiometric multi-principal element alloy thin film formation behavior from an equiatomic ablation target of NiCoCr using pulsed laser deposition has been reported. Here, the effect of varying laser fluence on compositions of constituent elements in the NiCoCr thin films is systematically investigated. The increase in laser fluence typically increases the likelihood of acquiring undesirable particulates in thin films. Therefore, to maintain the film quality the laser fluences are adjusted within the range of 1.3–3.3 J·cm -2 , while the film thicknesses are kept constant at ~30 nm. Results show that the constituent elements are well-distributed in the formed NiCoCr thin films, however, having average atomic percentages of Ni and Cr twice as high as Co irrespective of the equiatomic composition of individual elements in the ablation target. This stochiometric alteration in the as-deposited thin films is governed by the rate of ablation and subsequent evaporation of each element, which is facilitated by the optical properties and vapor pressure of individual constituent elements. Additionally, electron energy-loss spectroscopy and x-ray absorption spectroscopy analysis reveal that the thin films have partially oxidized, with the Cr oxidation contributing the most to the O-K edge in comparison to Ni and Co. Finally, this study presents a laser-assisted pathway for fabricating compositionally flexible NiCoCr thin films and develops an understanding of the non-equilibrium laser-material interactions and how the intrinsic properties of constituent elements affect the stoichiometric flow of materials from the target to the final film deposition.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Model for the electrical conductivity in dense plasma mixtures

A new density functional theory, average atom based model for the electrical conductivity of dense plasmas with a mixture of ion species, containing no adjustable parameters, is presented herein. The model takes the temperature, mass density and relative abundances of the species as input. It takes into account partial ionization, ionic structure, and core-valence orthogonality, and uses quantum mechanical calculations of cross sections. Comparison to an existing high fidelity but computationally expensive method reveals good agreement. The new model is computationally efficient and can reach high temperatures. A new mixing rule is also presented that gives reasonably accurate conductivities for high temperature plasma mixtures.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗