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At least 415 records · Page 23
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Understanding the interface interaction between U3Si2 fuel and SiC cladding

Abstract Triuranium disilicide (U 3 Si 2 ) fuel with silicon carbide (SiC) composite cladding is being considered as an advanced concept/accident tolerant fuel for light water reactors thus, understanding their chemical compatibility under operational and accident conditions is paramount. Here we provide a comprehensive view of the interaction between U 3 Si 2 and SiC by utilizing density functional theory calculations supported by diffusion couple experiments. From the calculated reaction energies, we demonstrate that triuranium pentasilicide (U 3 Si 5 ), uranium carbide (UC), U 20 Si 16 C 3 , and uranium silicide (USi) phases can form at the interface. A detailed study of U 3 Si 2 and SiC defect formation energies of the equilibrated materials yielding the interfacial phases U 20 Si 16 C 3 , U 3 Si 5 and UC reveal a thermodynamic driving force for generating defects in both fuel and cladding. The absence of either the U 3 Si 2 or SiC phase, however, causes the defect formation energies in the other phase to be positive, removing the driving force for additional interfacial reactions. The diffusion couple experiments confirm the conclusion with demonstrated restricted formation of U 3 Si 5 , UC, and U 20 Si 16 C 3 /USi phases at the interface. The resulting lack of continuous interaction between the U 3 Si 2 and SiC, reflects the diminishing driving force for defect formation, demonstrating the substantial stability of this fuel-cladding system.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
NASA NTRS1984

On the response to ocean surface currents in synthetic aperture radar imagery

The balance of wave action spectral density for a fixed wave-number is expressed in terms of a new dimensionless function, the degree of saturation, b, and is applied to an analysis of the variations of this quantity (and local spectral level) at wave-numbers large compared to that of the spectral peak, that are produced by variations in the ocean surface currents in the presence of wind input and wave breaking. Particular care is taken to provide physically based representations of wind input and loss by wave breaking and a relatively convenient equation is derived that specifies the distribution of the degree of saturation in a current field, relative to its ambient (undisturbed) background in the absence of currents. The magnitude of the variations in b depends on two parameters, U(o)/c, where U/(o) is the velocity scale of the current and c the phase speed of the surface waves at the (fixed) wave-number considered or sampled by SAR, and S = (L/lambda) (u*/c)(2), where L is the length scale of the current distribution, lambda the wavelength of the surface waves the length scale of the current distribution, lambda the wavelength of the surface waves and u* the friction velocity of the wind.

Phillips, O. M.↗
DOE OSTI2020

Modeling plasma toroidal flow profile control via NTV torque with n = 2 3D fields in MAST-U

Toroidal modeling utilizing the MARS-Q code shows that large (compared to electromagnetic torque) neoclassical toroidal viscous (NTV) torque can be achieved in the plasma core region in reference MAST(-U) L-mode plasmas, by applying the n=2 (n is the toroidal mode number) 3-D fields generated by the magnetic coils used for controlling the edge localized mode and/or by the error field correction coils. Large NTV torque, occurring at relatively slow plasma flow, in combination with strong variation of the torque amplitude versus the coil phasing of the 3-D coils, offers a tool to control the plasma toroidal rotation profile in spherical tokamaks. To effectively employ the toroidal NTV torque, the potentially fast initial flow needs to first be damped by 3-D fields. In conclusion, MARS-Q quasi-linear initial value simulations demonstrate that this is achievable in MAST-U, within the designed 3-D coil current capability for the device.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Probing the Framework Metal Dependent Properties of Actinide-Centered Polyoxoalkoxide Sandwich-Type Complexes

Development of a simple and scalable synthesis of (TBA) 3 [W 5 O 18 MoNO] provides for the formation of the mixed-metal lacunary polyoxoalkoxide, (TBA) 2 [W 4 O 13 (OMe) 4 MoNO][Na(MeOH)]. This complex was used to synthesize a series of polyoxoalkoxide sandwich-type complexes with the general formula (TBA) 2 [M{W 4 O 13 (OMe) 4 MoNO} 2 ], where M = Zr(IV), Hf(IV), Th(IV), U(IV), and Np(IV). Compared to the analogous all-molybdenum complexes, the series have drastically different optical and redox properties. The results indicate that framework metal substitution acts as a tool for “orbital engineering”, with Density Functional Theory (DFT) calculations revealing that the major consequence of incorporation of tungsten into the complexes is localization of LUMO and LUMO+1 on the molybdenum centers remaining in the molecule. The change in the distribution of the frontier orbitals translates to discrepancies in the electronic properties of the series. Given the rarity of polyoxometalate complexes featuring a U(V) ion, one electron oxidation of (TBA) 2 [U(IV){W 4 O 13 (OMe) 4 MoNO} 2 ] was pursued. Isolation of the corresponding U(V) centered sandwich-type complex is reported, only the second example of U(V)-polyoxometalate complex described to date.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

SU(4) Symmetry in Twisted Bilayer Graphene: An Itinerant Perspective

We study symmetry-broken phases in twisted bilayer graphene at small filling above charge neutrality and at van Hove filling. We argue that the Landau functionals for the particle-hole order parameters at these fillings both have an approximate SU(4) symmetry, but differ in the sign of quartic terms. We determine the order parameter manifold of the ground state and analyze its excitations. For small fillings, we find a strong first-order transition to an SU(3) Ⓧ U(1) manifold of orders that break spin-valley symmetry and induce a 3-1 splitting of fermionic excitations. For van Hove filling, we find a weak first-order transition to an SU(2) Ⓧ SU(2) Ⓧ U(1) manifold of orders that preserves the twofold band degeneracy. Here, we discuss the effect of particle-hole orders on superconductivity and compare with strong-coupling approaches.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Measurements of atoms and metastable species in N 2 and H 2 –N 2 nanosecond pulse plasmas

We report time-resolved, absolute number densities of metastable N 2 (A 3 Σ u + , v = 0, 1) molecules, ground state N 2 and H atoms, and rotational–translational temperature have been measured by tunable diode laser absorption spectroscopy and two-photon absorption laser-induced fluorescence in diffuse N 2 and N 2 –H 2 plasmas during and after a nanosecond pulse discharge burst. Comparison of the measurement results with the kinetic modeling predictions, specifically the significant reduction of the N 2 (A 3 Σ u + ) populations and the rate of N atom generation during the burst, suggests that these two trends are related. The slow N atom decay in the afterglow, on a time scale longer than the discharge burst, demonstrates that the latter trend is not affected by N atom recombination, diffusion to the walls, or convection with the flow. This leads to the conclusion that the energy pooling in collisions of N 2 (A 3 Σ u + ) molecules is a major channel of N 2 dissociation in electric discharges where a significant fraction of the input energy goes to electronic excitation of N 2 . Additional measurements in a 1% H 2 –N 2 mixture demonstrate a further significant reduction of N 2 (A 3 Σ u + , v = 0, 1) populations, due to the rapid quenching by H atoms accumulating in the plasma. Comparison with the modeling predictions suggests that the N 2 (A 3 Σ u + ) molecules may be initially formed in the highly vibrationally excited states. The reduction of the N 2 (A 3 Σ u + ) number density also diminishes the contribution of the energy pooling process into N2 dissociation, thus reducing the N atom number density. The rate of N atom generation during the burst also decreases, due to its strong coupling to N 2 (A 3 Σ u + , v) populations. On the other hand, the rate of H atom generation, produced predominantly by the dissociative quenching of the excited electronic states of N 2 by H 2 , remains about the same during the burst, resulting in a nearly linear rise in the H atom number density. Comparison of the kinetic model predictions with the experimental results suggests that the yield of H atoms during the quenching of the excited electronic state of N 2 by molecular H 2 is significantly less than 100%. The present results quantify the yield of N and H atoms in high-pressure H 2 –N 2 plasmas, which have significant potential for ammonia generation using plasma-assisted catalysis

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Bond Energies of UO + and UC + : Guided Ion Beam and Quantum Chemical Studies of the Reactions of Uranium Cation with O 2 and CO

Here, guided ion beam tandem mass spectrometry was used to examine the kinetic energy dependent reactions of U + with O 2 and CO. In the reaction of U + with O 2 , the UO + product is formed in a barrierless and exothermic process with a reaction efficiency at low energies of k/k col =1.1±0.2, but increases at higher collision energies. Formation of both UO + and UC + in the reaction of U + with CO is endothermic. 0 K bond dissociation energies (BDEs) of D 0 (U + -O)=7.88±0.09 eV and D 0 (U + -C)=4.03±0.13 eV were determined by analyzing the kinetic energy dependent cross sections in the latter endothermic reactions. These values are within experimental uncertainty of previously reported experimental values. Additionally, the electronic states of UO + and UC + and the potential energy surfaces for the reactions were explored by quantum chemical calculations. The former include a full Feller-Peterson-Dixon composite approach with correlation contributions up to CCSDT(Q) for UO and UO + , yielding D 0 (U-O)=7.82 eV and D 0 (U + -O)=7.99 eV, as well as more approximate CCSD(T) calculations where a semi-empirical model was used to estimate spin-orbit energy contributions, which are generally found to improve the agreement with experiment. Both experimental BDEs are observed to be close to those of their transition metal congeners, ScL + , YL + , and GdL + (L=O and C).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Hydrogen Diffusion Coefficient Measures on Thin Film Uranium Oxide

Thin films of uranium oxides, putatively UO 2 and U 3 O 8 , were deposited on palladium/silver (75/25) foil discs (10 μm thick, 10 mm diameter). Methodology for sealing these foils, applying a hydrogen pressure (~ 1 atm) to the oxide side, and measuring the pressure on the permeate side (opposite side of foil) is reported. The experimental apparatus is held at 100 °C to speed diffusion, aided by the pressure differential across the foil (~1 atm (750 torr) on oxide side, initially low vacuum on permeate side, ~1x 10 -4 torr). Early results indicate an effective diffusion coefficient of roughly 7.66 x 10 -17 +/- 2.22 x 10 -17 cm 2 /sec for UO 2 . These values are in line with expectations and prior measures relative to large lag times for system baseline (substrate only). Evaluation of the technique for U 3 O 8 thin films suggests further development will be needed to extend the technique to more oxidized films (U 3 O 8 , UO 3 ). Characterization of the foils (thickness and speciation) post diffusion experiments will be carried out by SIGMA (Eric Tegtmeier and Andy Richards) in FY24 which will sharpen the uncertainty quantification for UO 2 diffusion coefficients, aiding the nucleation model for DRACO.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Accidentally Stable Dark Matter in a Parity Solution to the Strong CP Problem

Parity symmetry, with an extended gauge group $SU(3)_c \times SU(2)_L \times SU(2)_R \times U(1)_X$, can solve the strong CP problem. In particular, the model where $SU(2)_R\times U(1)_X$ is broken by the Parity partner of the Standard Model Higgs solves the strong CP problem without the necessity of introducing extra symmetry. We discuss the possibility of accidentally stable dark matter in this framework and show that $SU(2)_L \times SU(2)_R$ bi-triplet fermions can be stable over cosmological timescales. We compute the relic abundance of the bi-triplet dark matter and derive constraints on the parameter space from collider, direct-detection, and indirect-detection experiments. The $SU(2)_R\times U(1)_X$ symmetry breaking scale is required to be below 150 TeV, and most of the parameter space can be probed by near-future indirect-detection experiments.

Baldwin, Matthew J. [Chicago U., EFI] (ORCID:00090↗
DOE OSTI2024

Scattering wave packets of hadrons in gauge theories: Preparation on a quantum computer

Quantum simulation holds promise of enabling a complete description of high-energy scattering processes rooted in gauge theories of the Standard Model. A first step in such simulations is preparation of interacting hadronic wave packets. To create the wave packets, one typically resorts to adiabatic evolution to bridge between wave packets in the free theory and those in the interacting theory, rendering the simulation resource intensive. In this work, we construct a wave-packet creation operator directly in the interacting theory to circumvent adiabatic evolution, taking advantage of resource-efficient schemes for ground-state preparation, such as variational quantum eigensolvers. By means of an ansatz for bound mesonic excitations in confining gauge theories, which is subsequently optimized using classical or quantum methods, we show that interacting mesonic wave packets can be created efficiently and accurately using digital quantum algorithms that we develop. Specifically, we obtain high-fidelity mesonic wave packets in the Z 2 and U(1) lattice gauge theories coupled to fermionic matter in 1+1 dimensions. Our method is applicable to both perturbative and non-perturbative regimes of couplings. The wave-packet creation circuit for the case of the Z 2 lattice gauge theory is built and implemented on the Quantinuum H1-1 trapped-ion quantum computer using 13 qubits and up to 308 entangling gates. The fidelities agree well with classical benchmark calculations after employing a simple symmetry-based noise-mitigation technique. This work serves as a step toward quantum computing scattering processes in quantum chromodynamics.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Theoretical study of the crystal and electronic properties of α - RuI 3

The material α-RuCl 3 , with a two-dimensional Ru honeycomb sublattice, has attracted considerable attention because it may be a realization of the Kitaev quantum spin liquid. Recently, a new honeycomb material, α-RuCl 3 , was prepared under moderately high pressure, and it is stable under ambient conditions. However, different from α-RuCl 3 , α-RuI 3 was reported to be a paramagnetic metal without long-range magnetic order down to 0.35 K. Here, the structural and electronic properties of the quasi-two-dimensional α-RuI 3 are theoretically studied. First, based on first-principles density functional theory calculations, the ABC stacking honeycomb-layer R$\bar{3}$ (No. 148) structure is found to be the most likely stacking order for α-RuI 3 along the c axis. Furthermore, both R$\bar{3}$ and P$\bar{3}$1c are dynamically stable because no imaginary frequency modes were obtained in the phononic dispersion spectrum without Hubbard U. Moreover, the different physical behavior of α-RuI 3 compared to α-RuCl 3 can be understood naturally. The strong hybridization between Ru 4d and I 5p orbitals decreases the “effective” atomic Hubbard repulsion, leading the electrons of RuI3 to be less localized than in RuCl 3 . As a consequence, the effective electronic correlation is reduced from Cl to I, leading to the metallic nature of α-RuI 3 . Based on the DFT+U (Ueff=2 eV) plus spin-orbital coupling, we obtained a spin-orbit Mott insulating behavior for α-RuCl 3 and, with the same procedure, a metallic behavior for α-RuI 3 , in good agreement with experimental results. Furthermore, when introducing large (unrealistic) U eff =6 eV, the spin-orbit Mott gap opens in α-RuI 3 as well, supporting the physical picture we are proposing. Our results provide guidance to experimentalists and theorists working on two-dimensional transition metal tri-iodide layered materials.

2-dimensional systems↗
DOE OSTI2024

Spectroscopic and Computational Evidence of Uranium Dihydrogen Complexes

Dihydrogen complexation, a phenomenon with robust precedent in the transition metal series, is spectroscopically detected for a uranium(III) complex and thereby extended for the first time to the 5f series. The vacant coordination site and low valence of (C 5 H 4 SiMe 3 ) 3 U prove to be key to the reversible formation of (C 5 H 4 SiMe 3 ) 3 U–H 2 (complex 1), and the paramagnetism of the f 3 center facilitates the detection of complex 1 by NMR spectroscopy. Density functional theory calculations reveal that the delocalization of the 5f electron density from (C 5 H 4 SiMe 3 ) 3 U onto the side-on dihydrogen ligand is crucial to complex formation, an unusual bonding situation for an actinide acid–base complex. Here, the spectroscopic and computational results are compared to those reported for lanthanide metallocenes to yield insight into the nature of–and future possibilities for–f-element dihydrogen complexation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Materials Data on HfUC2 by Materials Project

UHfC2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. U4+ is bonded to six equivalent C4- atoms to form UC6 octahedra that share corners with six equivalent HfC6 octahedra, edges with six equivalent UC6 octahedra, and edges with six equivalent HfC6 octahedra. The corner-sharing octahedral tilt angles are 2°. All U–C bond lengths are 2.42 Å. Hf4+ is bonded to six equivalent C4- atoms to form HfC6 octahedra that share corners with six equivalent UC6 octahedra, edges with six equivalent UC6 octahedra, and edges with six equivalent HfC6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Hf–C bond lengths are 2.38 Å. C4- is bonded to three equivalent U4+ and three equivalent Hf4+ atoms to form a mixture of edge and corner-sharing CHf3U3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrUN2 by Materials Project

UZrN2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. U4+ is bonded to six equivalent N3- atoms to form UN6 octahedra that share corners with six equivalent ZrN6 octahedra, edges with six equivalent UN6 octahedra, and edges with six equivalent ZrN6 octahedra. The corner-sharing octahedral tilt angles are 2°. All U–N bond lengths are 2.41 Å. Zr2+ is bonded to six equivalent N3- atoms to form ZrN6 octahedra that share corners with six equivalent UN6 octahedra, edges with six equivalent UN6 octahedra, and edges with six equivalent ZrN6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Zr–N bond lengths are 2.34 Å. N3- is bonded to three equivalent U4+ and three equivalent Zr2+ atoms to form a mixture of edge and corner-sharing NZr3U3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
NASA NTRS2022

Near-Earth Object Surveyor Overview

The Near-Earth Object (NEO) Surveyor is designed to detect, categorize and characterize Near-Earth Objects (NEOs) using infrared imaging. The project was approved to enter the preliminary design phase (Phase B) in FY21 after an extended Concept Development Phase (Phase A). The NEO Surveyor project responds to US Public Law 109-155[1], National Research Council’s report “Defending Planet Earth: Near-Earth Object Surveys & Hazard Mitigation Strategies (2010)”[2], the U. S. National Near-Earth Object Preparedness Strategy and Action Plan (June 2018)[3], and the objectives of NASA’s Planetary Defense Coordination Office (PDCO). The goals of the NEO Surveyor project are to: (1) identify impact hazards to the Earth posed by NEOs (defined as asteroids and comets that come within 1.3 AU of the Sun) by performing a comprehensive survey of the NEO population; (2) obtain detailed physical characterization data for individual objects that are likely to pose an impact hazard; (3) characterize the entire population of potentially hazardous NEOs to inform potential mitigation strategies. The mission will make significant progress toward the George E. Brown, Jr. NEO Survey Program objective defined by the U. S. Congress of detecting, tracking, cataloging, and characterizing at least 90% of NEOs equal to or larger than 140 m in diameter. The project is a collaboration between NASA-JPL, the University of Arizona (UA) and industry, with Ball Aerospace notably providing the spacecraft and key instrument elements. This paper will describe the overall NEO Surveyor Project objectives, initial spacecraft and instrument design and development plans and mission concept.

Veto, Michael↗
DOE OSTI2020

Materials Data on ZrUCN by Materials Project

UZrCN is alpha Po-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. U3+ is bonded to three equivalent C4- and three equivalent N3- atoms to form UC3N3 octahedra that share corners with six equivalent ZrC3N3 octahedra, edges with six equivalent UC3N3 octahedra, and edges with six equivalent ZrC3N3 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. All U–C bond lengths are 2.41 Å. All U–N bond lengths are 2.42 Å. Zr4+ is bonded to three equivalent C4- and three equivalent N3- atoms to form ZrC3N3 octahedra that share corners with six equivalent UC3N3 octahedra, edges with six equivalent UC3N3 octahedra, and edges with six equivalent ZrC3N3 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. All Zr–C bond lengths are 2.38 Å. All Zr–N bond lengths are 2.36 Å. C4- is bonded to three equivalent U3+ and three equivalent Zr4+ atoms to form CZr3U3 octahedra that share corners with six equivalent NZr3U3 octahedra, edges with six equivalent CZr3U3 octahedra, and edges with six equivalent NZr3U3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. N3- is bonded to three equivalent U3+ and three equivalent Zr4+ atoms to form NZr3U3 octahedra that share corners with six equivalent CZr3U3 octahedra, edges with six equivalent CZr3U3 octahedra, and edges with six equivalent NZr3U3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Interaction of hydrogen with actinide dioxide (011) surfaces

The corrosion and oxidation of actinide metals, leading to the formation of metal-oxide surface layers with the catalytic evolution of hydrogen, impacts the management of nuclear materials. In this work, the interaction of hydrogen with actinide dioxide (AnO 2 , An = U, Np, or Pu) (011) surfaces by Hubbard corrected density functional theory (PBEsol+U) has been studied, including spin–orbit interactions and non-collinear 3k anti-ferromagnetic behavior. The actinide dioxides crystalize in the fluorite-type structure, and although the (111) surface dominates the crystal morphology, the (011) surface energetics may lead to more significant interaction with hydrogen. The dissociative adsorption of hydrogen on the UO 2 (0.44 eV), NpO 2 (-0.47 eV), and PuO 2 (-1.71 eV) (011) surfaces has been calculated. It is found that hydrogen dissociates on the PuO 2 (011) surface; however, UO 2 (011) and NpO 2 (011) surfaces are relatively inert. Recombination of hydrogen ions is likely to occur on the UO 2 (011) and NpO 2 (011) surfaces, whereas hydroxide formation is shown to occur on the PuO 2 (011) surface, which distorts the surface structure.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Electroweak-like baryogenesis with new chiral matter

We propose a framework where a phase transition associated with a gauge symmetry breaking that occurs (not far) above the electroweak scale sets a stage for baryogenesis similar to the electroweak baryogenesis in the Standard Model. A concrete realization utilizes the breaking of SU(2) R × U(1) X → U(1) Y . New chiral fermions charged under the extended gauge symmetry have nonzero lepton numbers, which makes the B - L symmetry anomalous. The new lepton sector contains a large flavor-dependent CP violation, similar to the Cabibbo-Kobayashi-Maskawa phase, without inducing sizable electric dipole moments of the Standard Model particles. A bubble wall dynamics associated with the first-order phase transition and SU(2) R sphaleron processes generate a lepton asymmetry, which is transferred into a baryon asymmetry via the ordinary electroweak sphaleron process. Unlike the Standard Model electroweak baryogenesis, the new phase transition can be of the strong first order and the new CP violation is not significantly suppressed by Yukawa couplings, so that the observed asymmetry can be produced. The model can be probed by collider searches for new particles and the observation of gravitational waves. One of the new leptons becomes a dark matter candidate. The model can be also embedded into a left-right symmetric theory to solve the strong CP problem.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗