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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 1,063 records · Page 59
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

A new non-diffusional gas bubble production route in used nuclear fuel: Implications for fission gas release, cladding corrosion, and next generation fuel design

The relationship between noble metal phase particles and fission gas bubble production in used nuclear fuel is described. The majority of Te atoms within noble metal phase undergo radioactive decay to form stable Xe within a few hours after particle formation. This results in the production of clusters of Xe atoms contained within the solid metal matrix exhibiting an equivalent gas bubble pressure approaching 1 GPa. These high pressure bubbles are stabilized by the UO2 within the bulk of the fuel. However, when these bubbles form near the fuel / cladding interface, in combination with local and temporal damage caused by fission recoil, they are capable of overcoming the fracture strength of the UO2 and rupturing catastrophically. The force of the resulting bubble rupture is sufficient to eject noble metal phase particles several microns into the cladding. This proposed mechanism explains the observance of noble metal phase in cladding and is consistent with a host of morphological features found near the fuel / cladding interface.

Schwantes, Jon M.↗
DOE OSTI2015

Measuring correlated electronic and vibrational spectral dynamics using line shapes in two-dimensional electronic-vibrational spectroscopy

Two-dimensional electronic-vibrational (2DEV) spectroscopy is an experimental technique that shows great promise in its ability to provide detailed information concerning the interactions between the electronic and vibrational degrees of freedom in molecular systems. The physical quantities 2DEV is particularly suited for measuring have not yet been fully determined, nor how these effects manifest in the spectra. In this work, we investigate the use of the center line slope of a peak in a 2DEV spectrum as a measure of both the dynamic and static correlations between the electronic and vibrational states of a dye molecule in solution. We show how this center line slope is directly related to the solvation correlation function for the vibrational degrees of freedom. We also demonstrate how the strength with which the vibration on the electronic excited state couples to its bath can be extracted from a set of 2DEV spectra. These analytical techniques are then applied to experimental data from the laser dye 3,3′-diethylthiatricarbocyanine iodide in deuterated chloroform, where we determine the lifetime of the correlation between the electronic transition frequency and the transition frequency for the backbone C = C stretch mode to be ∼1.7 ps. Furthermore, we find that on the electronic excited state, this mode couples to the bath ∼1.5 times more strongly than on the electronic ground state.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Size-dependent mechanical properties of Mg nanoparticles used for hydrogen storage

Magnesium (Mg) hydride is a promising hydrogen storage material, yet its application has been limited by the slow hydrogen sorption kinetics. Recently, Mg nanoparticles have shown significant improvement of hydrogen storage properties in terms of dimensional stability upon cycling with the trend that the smaller the particle, the better the sorption kinetics. Since the volume change during sorption generates stress, leading to plastic deformation, the fundamentals of the mechanical deformation of the Mg particles are a significant issue. By using in situ transmission electron microscope compression tests and atomistic simulations on Mg nanoparticles, it was observed that deformation in the larger particles was dominated by the nucleation of 〈a〉-type dislocations from stress concentrations at the contact surface, while the smaller particles deformed more homogeneously with greater distribution of multiple types of dislocation sources. Importantly, this improvement of plastic deformation with decrease in size is orientation-independent. First-principles calculations suggest that this improved plasticity can be explained by the nearly-isotropic ideal shear strength for Mg, which becomes more important in smaller nanoparticles. As a result, the smaller Mg nanoparticles demonstrated better plastic stability to accommodate volume change upon hydrogen storage cycling.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Imaging the inside of thick structures using cosmic rays

The authors present here a new method to image reinforcement elements inside thick structures and the results of a demonstration measurement performed on a mock-up wall built at Los Alamos National Laboratory. The method, referred to as “multiple scattering muon radiography”, relies on the use of cosmic-ray muons as probes. The work described in this article was performed to prove the viability of the technique as a means to image the interior of the dome of Florence Cathedral Santa Maria del Fiore, one of the UNESCO World Heritage sites and among the highest profile buildings in existence. Its result shows the effectiveness of the technique as a tool to radiograph thick structures and image denser object inside them.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2016

Using coupled micropillar compression and micro-Laue diffraction to investigate deformation mechanisms in a complex metallic alloy Al{sub 13}Co{sub 4}

In this study, we have used in-situ micro-Laue diffraction combined with micropillar compression of focused ion beam milled Al{sub 13}Co{sub 4} complex metallic alloy to investigate the evolution of deformation in Al{sub 13}Co{sub 4}. Streaking of the Laue spots shows that the onset of plastic flow occurs at stresses as low as 0.8 GPa, although macroscopic yield only becomes apparent at 2 GPa. The measured misorientations, obtained from peak splitting, enable the geometrically necessary dislocation density to be estimated as 1.1 × 10{sup 13 }m{sup −2}.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Accurate determination of the valence band edge in hard x-ray photoemission spectra using GW theory

We introduce a new method for determining accurate values of the valence-band maximum in x-ray photoemission spectra. Specifically, we align the sharpest peak in the valence-band region of the experimental spectrum with the corresponding feature of a theoretical valence-band density of states curve from ab initio GW theory calculations. This method is particularly useful for soft and hard x-ray photoemission studies of materials with a mixture of valence-band characters, where strong matrix element effects can render standard methods for extracting the valence-band maximum unreliable. We apply our method to hydrogen-terminated boron-doped diamond, which is a promising substrate material for novel solar cell devices. By carrying out photoemission experiments with variable light polarizations, we verify the accuracy of our analysis and the general validity of the method.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Continuous control of spin polarization using a magnetic field

The giant magnetoresistance (GMR) of a point contact between a Co/Cu multilayer and a superconductor tip varies for different bias voltage. Direct measurement of spin polarization by Andreev reflection spectroscopy reveals that the GMR change is due to a change in spin polarization. This work demonstrates that the GMR structure can be utilized as a spin source and that the spin polarization can be continuously controlled by using an external magnetic field.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Photodissociation dynamics of the methyl perthiyl radical at 248 and 193 nm using fast-beam photofragment translational spectroscopy

The photodissociation dynamics of the methyl perthiyl radical (CH{sub 3}SS) have been investigated using fast-beam coincidence translational spectroscopy. Methyl perthiyl radicals were produced by photodetachment of the CH{sub 3}SS{sup −} anion followed by photodissociation at 248 nm (5.0 eV) and 193 nm (6.4 eV). Photofragment mass distributions and translational energy distributions were measured at each dissociation wavelength. Experimental results show S atom loss as the dominant (96%) dissociation channel at 248 nm with a near parallel, anisotropic angular distribution and translational energy peaking near the maximal energy available to ground state CH{sub 3}S and S fragments, indicating that the dissociation occurs along a repulsive excited state. At 193 nm, S atom loss remains the major fragmentation channel, although S{sub 2} loss becomes more competitive and constitutes 32% of the fragmentation. The translational energy distributions for both channels are very broad at this wavelength, suggesting the formation of the S{sub 2} and S atom products in several excited electronic states.

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

Using methodical compositional tuning to optimize Co x Tb 1− x structural and magnetic properties

The Co-rich end of the Co–Tb binary phase diagram (Co x Tb 1−x , x = 0.66–0.82) has been investigated to understand the phases which form in the bulk and how they interact to yield magnetic behavior which has been reported to be ideal for use in spintronic devices. Here, this work shows that the phases and phase fractions present across this composition range follow those predicted by the binary phase diagram, and all compounds in this composition range are multiphase. Magnetic measurements show similar behavior in this composition range to related thin film work, and we attribute the observed behavior to the respective binary phases present in each compound. Ideal magnetic behavior of minimized magnetic saturation and maximized coercivity is observed in the range of x= 0.78 − 0.80 related to the majority phase Co 7 Tb 2 in these two compounds. High pressure magnetic measurements show magnetic saturation and coercivity at 300 K change little with respect to external pressure. The extension of the synthesis of these binaries into the bulk allows for specific binary phases to be targeted and analyzed for consideration in future devices.

Crystal structure↗
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 OSTI2016

Numerical solution of the Sinanoǧlu equation using a multicentre radial-angular grid

The pair functions that minimize the correlation energy of second-order many-body perturbation (MP2) theory (the Hylleraas functional) are obtained as solutions to the corresponding Sinanoglu equation by expanding them on a six-dimensional, multicenter, radial-angular grid of two electrons. Cusps in the pair functions at the nuclei are described numerically accurately by the multicenter grid. A cusp in each singlet pair function at the coalescence of the two electrons is taken into account analytically by a correlation factor. With a grid of approximately 10,000 points per atom, the MP2 correlation energies for atoms and polyatomic molecules are obtained usually within 0.1 mE h of the complete-basis-set results. The correlation factor, auxiliary basis functions, and a judicious choice of integration algorithms are all necessary to stabilize the grid-based MP2 and underlying Hartree–Fock (HF) calculations. The auxiliary basis set, in particular, largely restores the Hermiticity and diagonal dominance of the Fock matrix as well as furnishes virtual orbitals used in a resolution-of-the-identity approximation to lower the dimension of some integrals. The results of the grid-based HF and MP2 calculations without a correlation factor are found to suffer from large, nonsystematic errors frequently.

Many-body perturbation theory↗
DOE OSTI2026

Used Nuclear Fuel Management Using the Next Generation System Analysis Model

The U.S. Department of Energy (DOE) is leading the National effort to manage the back end of the nuclear fuel cycle, encompassing the safe transportation, storage/staging, and/or eventual disposal of used nuclear fuel (UNF) and high-level radioactive waste. The Next Generation System Analysis Model (NGSAM) is DOE’s discrete-event, agent-based simulation tool designed to model the full life cycle of UNF from reactor discharge to final disposal. NGSAM supports the DOE Office of Spent Fuel and High-Level Waste Disposition by enabling a detailed, scenario-based analysis of logistics, infrastructure, and shipping strategies. NGSAM replaces legacy models with a modern, flexible platform built on Repast Simphony and enhanced by the Process Analysis Tool. NGSAM simulates the movement and interaction of individual fuel assemblies with system components such as canisters, casks, railcars, and facilities. The model integrates with the Java Transportation Operations Model to plan and execute transportation scenarios, supporting both constrained and unconstrained resource allocation. Key features include customizable allocation and acceptance algorithms, detailed facility-level operations, and a Quick Edit tool for rapid scenario adjustments. NGSAM supports multimodal transportation modeling (e.g. rail, road, barge) and provides comprehensive cost, schedule, and infrastructure data. NGSAM utilizes data from sources such as DOE’s STANDARDS UNF database and DOE’s Stakeholder Tool for Assessing Radioactive Transportation, while also allowing user-defined inputs for scenario customization. NGSAM enables stakeholders to evaluate complex UNF management strategies, assess system performance under varying assumptions, and inform decision making for future infrastructure investments. Its modular architecture and integration with other Integrated Waste Management System tools make it a critical asset for planning the safe and efficient disposition of the Nation’s growing UNF inventory.

Craig, Brian [Argonne National Laboratory (ANL)]↗
DOE OSTI2019

Dissolution of used nuclear fuel using a tributyl phosphate/n-paraffin solvent

The complete recycle of used nuclear fuel (UNF) is necessary to recover the energy value from the remaining U and higher actinides; yet, construction of a large-scale facility is extremely expensive. To address this issue, a hybrid process was evaluated in which UNF pretreated for tritium removal is dissolved in a tributyl phosphate (TBP) solvent. The distribution of the actinides and selected fission products was measured between the solvent and residual solids. Dissolution of these elements in the surrogate fuels was very effective. Most fission products from fuel irradiation except for the lanthanide elements would remain in the undissolved solids.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2016

High-pressure studies with x-rays using diamond anvil cells

Pressure profoundly alters all states of matter. The symbiotic development of ultrahigh-pressure diamond anvil cells, to compress samples to sustainable multi-megabar pressures; and synchrotron x-ray techniques, to probe materials' properties in situ, has enabled the exploration of rich high-pressure (HP) science. In this article, we first introduce the essential concept of diamond anvil cell technology, together with recent developments and its integration with other extreme environments. We then provide an overview of the latest developments in HP synchrotron techniques, their applications, and current problems, followed by a discussion of HP scientific studies using x-rays in the key multidisciplinary fields. These HP studies include: HP x-ray emission spectroscopy, which provides information on the filled electronic states of HP samples; HP x-ray Raman spectroscopy, which probes the HP chemical bonding changes of light elements; HP electronic inelastic x-ray scattering spectroscopy, which accesses high energy electronic phenomena, including electronic band structure, Fermi surface, excitons, plasmons, and their dispersions; HP resonant inelastic x-ray scattering spectroscopy, which probes shallow core excitations, multiplet structures, and spin-resolved electronic structure; HP nuclear resonant x-ray spectroscopy, which provides phonon densities of state and time-resolved Mössbauer information; HP x-ray imaging, which provides information on hierarchical structures, dynamic processes, and internal strains; HP x-ray diffraction, which determines the fundamental structures and densities of single-crystal, polycrystalline, nanocrystalline, and non-crystalline materials; and HP radial x-ray diffraction, which yields deviatoric, elastic and rheological information. Integrating these tools with hydrostatic or uniaxial pressure media, laser and resistive heating, and cryogenic cooling, has enabled investigations of the structural, vibrational, electronic, and magnetic properties of materials over a wide range of pressure-temperature conditions.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2019

Prediction of divertor heat flux width for ITER using BOUT++ transport and turbulence module

Investigation of turbulent transport dynamics in scrape-off-layer (SOL) and divertor heat flux width prediction is performed for ITER. Both BOUT++ transport and BOUT++ turbulence codes are applied to capture the physics on different temporal scales. Simulations start with an ITER 15MA baseline scenario profile generated by CORSICA (Kim et al 2015 Paper ITER_D_R9T8J9 v1.1). In BOUT++ transport code, the plasma parameters ( n i , T i , T e ) and radial electric () profiles are evolved to steady state. Here, the initial plasma profiles inside the separatrix are taken from CORSICA scenario studies. Transport coefficients are calculated by inverting the plasma profiles inside the separatrix.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗