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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 199 records · Page 11
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Ab Initio Evaluation of Plutonium Dioxide $S(α,β)$ and Thermal Neutron Cross Sections

Plutonium Dioxide (PuO 2 ) is an advanced fuel-cycle nuclear fuel material for thermal and fast reactors, with a melting point at 3261.8 K and thermal conductivity above 3 Wm -1 K -1 for temperatures below 1500 K. Plutonium from spent UO 2 is reprocessed to form chemically stable mixed oxide (MOX) fuel. In contrast to metallic fuels, the low PuO 2 conductivity results in high thermal gradients between fuel center and surface, resulting in structural annealing and efficient fission product migration over burnup. Crystal binding affects the doppler broadening of epithermal resonances for nuclear fuels and scattering behavior of thermal neutrons. Currently, there is no ENDF/B Thermal Scattering Law, i.e., $S(α,β)$, evaluation for PuO 2 , only free atom cross sections for Plutonium and Oxygen, respectively, which neglect lattice contributions to total cross section. Herein, ab initio lattice dynamics (AILD) techniques are employed to calculate the phonon density of states (DOS) using spin-orbit-coupling density functional theory (DFT) to predict the PuO2 paramagnetic ground-state structure. These results highlight the evaluation of $S(α,β)$ for Plutonium and Oxygen, respectively in PuO 2 and consequential generation of thermal neutron scattering cross sections for high fidelity criticality safety analysis and reactor calculations.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
NASA NTRS2010

High-Temperature Modal Survey of a Hot-Structure Control Surface

Ground vibration tests or modal surveys are routinely conducted for supporting flutter analysis for subsonic and supersonic vehicles; however, for hypersonic vehicle applications, thermoelastic vibration testing techniques are not well established and are not routinely performed for supporting hypersonic flutter analysis. New high-temperature material systems, fabrication technologies and high-temperature sensors expand the opportunities to develop advanced techniques for performing ground vibration tests at elevated temperatures. High-temperature materials have the unique property of increasing in stiffness when heated. When these materials are incorporated into a hot-structure, which includes metallic components that decrease in stiffness with increasing temperature, the interaction between the two materials systems needs to be understood because that interaction could ultimately affect the hypersonic flutter analysis. Performing a high-temperature modal survey will expand the research database for hypersonics and will help build upon the understanding of the dual material interaction. This paper will discuss the vibration testing of the Carbon-Silicon Carbide Ruddervator Subcomponent Test Article which is a truncated version of the full-scale X-37 hot-structure control surface. In order to define the modal characteristics of the test article during the elevated-temperature modal survey, two series of room-temperature modal test configurations had to be performed. The room-temperature test series included one with the test article suspended from a bungee cord (free-free) and the second with it mounted on the strongback (fixed boundary condition) in NASA Dryden's Flight Loads Lab large nitrogen test chamber.

Spivey, Natalie Dawn↗
NASA NTRS1990

Uranus - The planet, rings and satellites

The present overview of available data regarding Uranus and its planetary structures encompasses ground- and space-based observations of the planet with specific attention given to the interpretation of Voyager 2 data. A brief examination of historical observations is given which includes its discovery, position determination, and the related discoveries of Uranus' five large satellites and rings. The observational data preceding the Voyager 2 mission are reviewed in terms of the planetary interior, atmosphere, and magnetosphere. The Voyager 2 mission is given detailed treatment with descriptions of NASA's development and deployment of the spacecraft as well as detailed data from the Uranus encounter. Reference is given to structure and composition of Uranus' atmosphere, valid models of the interior, and wave-particle interactions in the magnetosphere. The structures of the rings and satellites are examined with reference to specific observational requirements from future missions.

Miner, Ellis D.↗
DOE OSTI2023

G 0 W 0 Ionization Potentials of First-Row Transition Metal Aqua Ions

Here, we report computations of the vertical ionization potentials within the GW approximation of the near-complete series of first-row transition metal (V–Cu) aqua ions in their most common oxidation states, i.e., V 3+ , Cr 3+ , Cr 2+ , Mn 2+ , Fe 3+ , Fe 2+ , Co 2+ , Ni 2+ , and Cu 2+ . The d-orbital occupancy of these systems spans a broad range from d 2 to d 9 . All of the structures were first optimized at the density functional theory level using a large cluster of explicit water molecules that are embedded in a continuum solvation model. Vertical ionization potentials were computed with the one-shot G 0 W 0 approach on a range of transition metal ion clusters (6, 18, 40, and 60 explicit water molecules), wherein the convergence with respect to the basis set size was evaluated using the systems with 40 water molecules. We assess the results using three different density functional approximations as starting points for the vertical ionization potential calculations, namely, G 0 W 0 @PBE, G 0 W 0 @PBE0, and G 0 W 0 @r 2 SCAN. While the predicted ground-state structures are similar to all three exchange-correlation functionals, the vertical ionization potentials were in closer agreement with experiment when using the G 0 W 0 @PBE0 and G 0 W 0 @r 2 SCAN approaches, with the r 2 SCAN-based calculations being significantly less expensive. Computed bond distances and vertical ionization potentials for all structures are in good agreement with available experimental data.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRSDate not supplied

Towards Accurate Predictions of Martensitic Transition Temperatures for Shape Memory Alloys from Ab Initio Simulations

Experimentally, NiTi undergoes a single martensitic phase transition around 341 K from the lowtemperature (T) monoclinic B19’ phase (P21/m) to the high-temperature cubic B2 phase (Pm3m). Theoretically, an orthorhombic B33 (Cmcm) has also been proposed as the T=0 ground state structure, although this phase has never been observed. Accurate predictions of martensitic transition temperatures (MTT) have remained elusive in part due to several well-known theoretical complexities of these systems including low temperature instabilities of the B2 phase. Recently, we proposed a rigorous thermodynamic integration approach based on ab initio simulations to resolve many of these difficulties [1,2]. However, an unsatisfying overprediction of the MTT relative to experiment (by ~100 K) means a fully quantitative theory is still lacking. In this work, we report several new developments to our method that bring first principles theory and experiment much closer into agreement. Our calculations indicate that phonon free energies at low temperature stabilizes B19’ over B33, rationalizing B19’ as the ground state down to T=0. We also find that accurate computations of the electronic free energy, i.e. the change in energy and the appearance of electronic configurational entropy due to finite temperature, is crucial to obtain accurate MTT. Incorporating these corrections results in an MTT prediction of 365 K for binary NiTi, which is in very close agreement with experiment. Our theoretical approach is expected to be a broadly applicable and predictive theory for MTT of SMAs.

Zhigang Wu↗
DOE OSTI2020

Analysis and Validation of Spectral Irradiance Simulations for 75 kW Bifacial Solar Test Field

This work investigates how the spectrum of irradiance incident on the rear of bifacial modules impacts their performance. Light incident on the rear of bifacial modules can be reflected from the ground, mounting structures, and other nearby objects, causing both the intensity and spectrum to be modified. As a result, PV cells and sensors with different spectral responses report different values for the rear irradiance, leading to increased uncertainty when modeling performance. Here, we calculate the spectral irradiance incident on the rear of modules through raytrace simulations and validate with measured field data collected from a 75kW single-axis-tracked bifacial test site. Spectral responses for different sensors and PV cells are applied and compared with field measurements for four days. Based on these results, a method for improving non-spectral simulations is proposed. In addition, a linear regression is applied to the modeled spectral results as a method to gain insight into the contributions of ground reflected light to total rear irradiance.

bifacial photovoltaics↗
DOE OSTI2022

Stress-constrained topology optimization of lattice-like structures using component-wise reduced order models

We report lattice-like structures can provide a combination of high stiffness with light weight that is useful in many applications, but a resolved finite element mesh of such structures results in a computationally expensive discretization. This computational expense may be particularly burdensome in many-query applications, such as optimization. We develop a stress-constrained topology optimization method for lattice-like structures that uses component-wise reduced order models as a cheap surrogate, providing accurate computation of stress fields while greatly reducing run time relative to a full order model. We demonstrate the ability of our method to produce large reductions in mass while respecting a constraint on the maximum stress in a pair of test problems. The ROM methodology provides a speedup of about 150x in forward solves compared to full order static condensation and provides a relative error of less than 5% in the relaxed stress.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Systems and methods for generating phase diagrams for metastable material states

A system can include one or more processors configured to access at least one parameter of a material, generate a plurality of structures of the material using the at least one parameter, determine a state of each structure of the plurality of structures using the at least one parameter, determine a difference between the state of each structure of the plurality of structures and a ground state value, evaluate a convergence condition responsive to determining the difference between the state of each structure of the plurality of structures and the ground state value, and output at least one structure of the plurality of structures responsive to the convergence condition being satisfied.

Sankaranarayanan, Subramanian↗
DOE OSTI2024

Understanding Line Losses and Transformer Losses in Rural Isolated Distribution Systems

Rural, isolated power systems in the mainland U.S. and in states like Alaska and Hawaii are powered by assets like diesel generators. These rural, isolated power systems also cannot operate at the higher band of medium voltage (like 69kV). They are primarily in the 12 to 14 kV range to keep the cost of the distribution investments lower. Because of this mid-band medium voltage range, the line losses and distribution transformers losses consume significant diesel consumption (almost 10 percent of the peak load). This work considers one such power system powering an isolated system and presents key findings online losses, and transformer losses. Understanding and documenting the impacts is critical for these communities operating their power systems and take actions to reduce expensive diesel consumption. In this paper, we will present one such typical grid and model it in electromagnetic transients (EMT) domain. We used the tower structure, under ground cabling installation to develop high fidelity models of lines. We also used high fidelity models of distribution transformers to present the no-load losses and full load loses. We will also present technical solutions available commercially off-the-shelf to reduce these losses and reduce diesel consumption. This work will be a primer for communities to understand the technical challenges and to understand the possible solution available to solve such challenges for rural, isolated power system operators.

blackstart↗
NASA NTRSDate not supplied

Bi-axial Strain Measurement of Woven-Webbing Inflatable Structures Using Digital Image Correlation with RGB Filtering

Crewed inflatable softgoods structures can significantly reduce launch volume for habitable pressure vessels. To ensure the operational safety of these structures, NASA has developed an extensive testing program to evaluate the structural capability on ground test articles. This paper will discuss a current challenge faced by test engineers evaluating the strain of large-scale inflatable space structures during ground testing. Namely, the difficulty that arises using monochrome digital image correlation (DIC) to evaluate bi-axial strain for woven-webbing restraint layers. This report provides insight into a novel method of photogrammetry using red-green-blue (RGB) filtering in conjunction with DIC to evaluate the strain in each direction on a test article experiencing bi-directional strain. To evaluate this concept, a uniaxial tensile test was performed that represented a biaxial woven architecture using orthogonally interfaced straps. The resulting analysis demonstrates promise for this novel approach for isolating a specific region and direction of strain, reducing the effects of straps not in the area of interest, while allowing for a larger region of analysis. Moreover, it was shown that the application of a white basecoat prior to applying photogrammetry patterns significantly reduced data loss while performing RGB filtered DIC.

inflatable↗
NASA NTRS1983

Analysis and testing of large space structures

Considerations and approaches to the ground testing of large space structures are discussed. The large size combined with the loading due to gravity makes testing of the complete structure difficult. Gravitational stiffening, suspension effects, virtual air mass, preloads, and air damping alter the dynamic characteristics. Low resonant frequencies and high modal densities within the frequency range of interest combine with small motions and accelerations to make testing difficult. Mechanism complexities and nonlinearities associated with space-erected/assembled structures cause structural complexity regardless of other considerations. Ground test approaches include scale models, element and substructure tests, and structural linearization. Analytical approaches are also discussed.

Stahle, C. V.↗
DOE OSTI2025

Binding energies, charge radii, spins, and moments: Odd-odd Ag isotopes and discovery of a new isomer

We report on the masses and hyperfine structure of ground and isomeric states in 114,116,118,120 Ag isotopes, measured with the phase-imaging ion-cyclotron-resonance technique (PI-ICR) with the JYFLTRAP mass spectrometer and the collinear laser spectroscopy beamline at the Ion Guide Isotope Separator On-Line facility, Jyväskylä, Finland. We measured the masses and excitation energies, electromagnetic moments, and charge radii, and firmly established the nuclear spins of the long-lived states. A new isomer was discovered in 118 Ag and the half-lives of 118 Ag long-lived states were reevaluated. We unambiguously pinned down the level ordering of all long-lived states, placing the inversion of the 𝐼 = 0 − and 𝐼 = 4 + states at 𝐴 = 118 (𝑁 = 71). As a result, we compared the electromagnetic moments of each state to empirical single-particle moments to identify the dominant configuration where possible.

90 ≤ A ≤ 149↗
DOE OSTI2023

Nuclear Data Sheets for A=245

Available information pertaining to the nuclear structure of ground and excited states for all known nuclei with mass numbers A=245 have been compiled and evaluated. In this work, the adopted level and decay schemes, as well as the detailed nuclear properties and configuration assignments based on experimental data, are presented for these nuclides. When there are insufficient data, expected values from systematics of nuclear properties and/or theoretical calculations are utilized. Unexpected or discrepant experimental results are also noted. Since the last evaluation, new rotational bands in 245 Pu have been observed to high spin from transfer reaction 244 Pu( 209 Bi, 208 Biγ) by 2014Ho16. While in 245 Am, the 249 Bk α decay measurements by 2013Ah03 added a new rotational band based on π3/2[521] configuration. The 245 Pu β - decay scheme is basically what was proposed in the late 60's and 47 γ rays have still not been placed. In 245 Cm, precise alpha energies and intensities were measured by 2015Ah03 in 249Cf α decay. Their reported alpha energies of the main α group were about 2 keV lower than in the previous evaluation. The spin and parity of the g.s. of 245 Es is still ambiguous as more detailed information on the decay is needed. With the production of 249 No via fusion evaporation reaction by groups in Dubna and GSI, it's alpha decay was studied and some properties of the daughter 245 Fm were published and included in this evalaution. Information on the other nuclides is scarce and not much has been investigated since the last evaluation. A summary and compilation of the discovery of the various nuclides in this mass region is given in: 2013Fr02 ( 245 Pu, 245 Am, 245 Cm, 245 Bk, 245 Cf), 2011Me01 ( 245 Es), and 2013Th02 ( 245 Md, 245 Fm).

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Nuclear Data Sheets for A=246

For this work, available information pertaining to the nuclear structure of ground and excited states for all known nuclei with mass number A = 246 have been compiled and evaluated. The adopted level and decay schemes, as well as the detailed nuclear properties and configuration assignments based on experimental data, are presented for these nuclides. When there are insufficient data, expected values from systematics of nuclear properties and/or theoretical calculations are utilized. Unexpected or discrepant experimental results are also noted. In cases where weighted averaging procedures have been used, the assigned uncertainty in the result is generally not lower than the lowest uncertainty in the data points used in the procedure.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Nuclear Data Sheets for A=248

Available information pertaining to the nuclear structure of ground and excited states for all known nuclei with mass numbers A=248 has been compiled and evaluated. Here, the adopted level and decay schemes, as well as the detailed nuclear properties and configuration assignments based on experimental data, are presented for these nuclides. When there are insufficient data, expected values from systematics of nuclear properties and/or theoretical calculations are utilized. Unexpected or discrepant experimental results are also noted. This work supersedes the 2014 evaluation by M.J. Martin (2014Ma86).

Nesaraja, Caroline D. [Oak Ridge National Laborato↗
DOE OSTI2025

First-Principles Statistical Mechanics Study of Magnetic Fluctuations and Order–Disorder in the Spinel LiNi 0.5 Mn 1.5 O 4 Cathode

While significant magnetic interactions exist in lithium transition metal oxides, commonly used as Li-ion cathodes, the interplay between magnetic couplings, disorder, and redox processes remains poorly understood. In this work, we focus on the high-voltage spinel LiNi 0.5 Mn 1.5 O 4 (LNMO) cathode as a model system on which to apply a computational framework that uses first principles-based statistical mechanics methods to predict the finite temperature magnetic properties of materials and provide insights into the complex interplay between magnetic and chemical degrees of freedom. Density functional theory calculations on multiple distinct Ni–Mn orderings within the LNMO system, including the ordered ground-state structure (space group P4332), reveal a preference for a ferrimagnetic arrangement of the Ni and Mn sublattices due to strong antiferromagnetic superexchange interactions between neighboring Mn 4+ and Ni 2+ ions and ferromagnetic Mn–Mn and Ni–Ni couplings, as revealed by magnetic cluster expansions. These results are consistent with qualitative predictions using the Goodenough-Kanamori-Anderson rules. Simulations of the finite temperature magnetic properties of LNMO are conducted using Metropolis Monte Carlo. We find that a “semiclassical” Monte Carlo sampling method based on the Heisenberg Hamiltonian accurately predicts experimental magnetic transition temperatures observed in magnetometry measurements. This study highlights the importance of a robust computational toolkit that accurately captures the complex chemomagnetic interactions and predicts finite temperature magnetic behavior to help analyze experimental magnetic and magnetic resonance spectroscopy data acquired ex situ and operando.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Defect Chemistry and Hydrogen Transport in La/Sr-Based Oxyhydrides

Oxyhydrides in the series La 2 – y Sr y LiH 1 + y O 3 – y are attractive materials for solid-state hydride electrolytes. However, their chemical stability is poor, and thus far only La 2 LiHO 3 (y = 0) has been demonstrated in a working fuel cell. Using a first-principles approach to study defect chemistry and stability, we find that La 2 LiHO 3 can be stabilized over a range of H-rich, O-poor chemical conditions, while Sr 2 LiH 3 O has low stability. Here, defects are critical for ionic transport and for stability, particularly in Sr 2 LiH 3 O, in which anion antisites and H vacancies readily form. In fact, we show that the ground-state structure of Sr 2 LiH 3 O is inherently disordered. La 2 LiHO 3 has low conductivity, which we connect to the high formation energy of defects such as VO and OH that are necessary for hydride conduction. When Sr 2 LiH 3 O is grown under carefully selected conditions, V H + defects can be made prevalent; these defects give rise to much higher ionic conductivity than can be obtained in La 2 LiHO 3 . In general, we show that the choice of synthesis conditions is vital when seeking to optimize the stability and ionic conductivity of these oxyhydrides, thereby tailoring them for use in solid-state hydrogen fuel cells.

08 HYDROGEN↗
DOE OSTI2023

Determining Catalytically Relevant Surfaces through Coverage-Dependent Lattice Gas Models: Carbon Adsorption on Fe(100)

Here, we have quantified the C–C lateral interactions on Fe(100) using a density functional theory (DFT)-parameterized lattice gas cluster expansion (LG CE) model trained using 265 unique configurations spanning a C coverage from 0 to 1 monolayer (ML). Our LG CE model shows high predictive accuracy with a leave-multiple-out cross-validation score of 10.2 and 16.6 meV/site for systems with and without the top two layers of Fe atoms fixed, respectively. Electronic ground-state structures identified from the lattice gas model (including the structures at 0 and 1 monolayers) were further used to generate ab initio phase diagrams under a range of temperatures and pressures. At low temperatures (<400 K), we found that the 1.0 monolayer structure is dominant, whereas at higher temperatures (>500 K), the 0.88 ML structure is most likely to form on the Fe surface. Interestingly, our model identified a c (2 × 2) ordered structure at 1/2 ML, which correlates well with previous DFT studies for carbon adsorption on iron surfaces and matches with the experimentally observed low-energy electron diffraction structure. Overall, the DFT-parameterized energies for the C/Fe system including effects of coverage and configurational space can further help in developing multiscale models for various heterogeneous reactions involving C–C and C–Fe interactions.

08 HYDROGEN↗