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DOE OSTI2026

Investigating trends in actinide covalency and magnetism with 35/37 Cl SSNMR spectroscopy and first-principles calculations

Solid-state NMR (SSNMR) spectroscopy is a powerful technique for studying actinide chemistry but has been significantly limited due to the complex paramagnetism, and radiological hazards presented by these materials. Lanthanide and actinide salts often feature magnetic ordering and can be paramagnetic, ferromagnetic, or antiferromagnetic depending on temperature and electronic structure. Paramagnetic interactions can manifest in SSNMR both as secular spectral shifts and/or couplings as well as contributions from non-secular relaxation. Both effects can be directly measured with NMR and used to extrapolate rich chemical information such as coordination environments, bonding characteristics, local molecular dynamics, and correlation times. Typically, these studies are carried out on high-γ and highly abundant NMR-active isotopes (e.g., 1 H, 6/7 Li, 19 F, 23 Na, etc.) or on enriched rare isotopes (e.g., 2 H and 17 O), which can be expensive. Herein, we present a facile methodology to measure the 35/37 Cl electric-field gradient (EFG) and paramagnetic shift anisotropy (SA) tensor components using static wideline SSNMR measurements of LaCl 3 , NdCl 3 , UCl 3 , and UCl 4 . The static powder spectra were measured with both 35 Cl and 37 Cl SSNMR to increase the fidelity of the extracted tensor parameters. Variable temperature NMR of a select case confirms the Curie–Weiss paramagnetism. Relaxation measurements of both nuclei further corroborate observations owing to the paramagnetic relaxation enhancement and reveal simultaneous quadrupolar relaxation mechanisms. Density functional theory (DFT) calculations using Hubbard U corrections to the uranium valence orbitals show excellent agreement with experimental EFG tensor parameters and help describe the bonding characteristics in these lanthanide and actinide systems.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2021

The implications of uncertain renewable resource potentials for global wind and solar electricity projections

Studies exploring long-term energy system transitions rely on resource cost-supply curves derived from estimates of renewable energy (RE) potentials to generate wind and solar power projections. However, estimates of RE potentials are characterized by large uncertainties stemming from methodological assumptions that vary across studies, including factors such as the suitability of land and the performance and configuration of technology. Based on a synthesis of modeling approaches and parameter values used in prior studies, we explore the implications of these uncertain assumptions for onshore wind and solar photovoltaic electricity generation projections globally using the Global Change Analysis Model. We show that variability in parametric assumptions related to land use (e.g. land suitability) are responsible for the most substantial uncertainty in both wind and solar generation projections. Additionally, assumptions about the average turbine installation density and turbine technology are responsible for substantial uncertainty in wind generation projections. Under scenarios that account for climate impacts on wind and solar energy, we find that these parametric uncertainties are far more significant than those emerging from differences in climate models and scenarios in a global assessment, but uncertainty surrounding climate impacts (across models and scenarios) have significant effects regionally, especially for wind. Our analysis suggests the need for studies focusing on long-term energy system transitions to account for this uncertainty.

14 SOLAR ENERGY↗
DOE OSTI2024

Relativistic spin dynamics for vector mesons

We propose a relativistic theory for spin density matrices of vector mesons based on Kadanoff-Baym equations in the closed-time-path formalism. The theory puts the calculation of spin observables such as the spin density matrix element ρ 00 for vector mesons on a solid ground. Within the theory we formulate ρ 00 for ϕ mesons into a factorization form in separation of momentum and spacetime variables. We argue that the main contribution to ρ 00 at lower energies should be from the ϕ fields that can polarize the strange quark and antiquark in the same way as electromagnetic fields. The key observation is that there is correlation inside the ϕ meson wave function between the ϕ field that polarizes the strange quark and that polarizes the strange antiquark. This is reflected by the fact that the contributions to ρ 00 are all in squares of fields that are nonvanishing even if the fields may strongly fluctuate in spacetime. The fluctuation of strong force fields can be extracted from ρ 00 of unflavored vector mesons as links to fundamental properties of quantum chromodynamics. Published by the American Physical Society 2024

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Evaluating Materials Design Parameters of Hole-Selective Contacts for Silicon Heterojunction Solar Cells

Silicon heterojunction (SHJ) solar cell efficiencies are limited by parasitic absorption from the hydrogenated amorphous silicon (a-Si:H) front contact, but this may be mitigated by selecting an alternative carrier selective contact material with a wider band gap. When choosing such a material as the hole-selective contact (“p-layer”), the alignment of the material's valence band edge energy (E VB ) with that of crystalline silicon (c-Si) is an important criterion, but several other material parameters can also influence the band bending at the contact interface. Here, we simulate an (n)c-Si/(i)a-Si:H/p-layer interface to explore the influence of six materials parameters in a variable p-layer on the SHJ performance. We find a strong influence on the fill factor (FF) from thickness, doping, and E VB , and on V OC from the interfacial defect density; notably, optimal E VB is ~ 0.1 eV higher than the valence band edge energy of a-Si:H. Multiparameter sensitivity analyses demonstrate how performance is simultaneously influenced by E VB and doping; thus, both parameters should be optimized alongside one another. To assess the influence of these parameters experimentally, we grow p-type NiO x as a test-case p-layer, which shows that FFs decrease with the oxygen content likely from the increased misalignment of E VB . Although modest efficiencies are achieved experimentally (>7%), what is important is that our model simulates performance trends. With these results, we apply a materials discovery pipeline to suggest new materials (e.g., ZnTe and BeTe) to try as p-layers in the SHJ. This combination of simulations, experiments, and materials discovery informs a better understanding of contact selection in SHJ cells.

14 SOLAR ENERGY↗
DOE OSTI2021

Novel In-situ Patterning Technique to Fabricate Single Quantum Dots for Quantum Photonics

Photon sources able to emit single or entangled photon pairs are key components in quantum information systems. Semiconductor quantum dots (QDs) are promising candidates due to their high efficiencies and ease of integration with other photonic or electronic components. State-of-the-art QDs, however, are limited to certain emission wavelengths and specific applications due to material choice constraints and their randomness in shape/size. This project is focused on developing a novel in-situ patterning technique to realize QDs with a broad emission range, shape/size control and the ability to emit single/entangled photons. Our approach has two key elements: (1) In-situ patterning via arsenic-induced nanovoid etching on antimonide surfaces and (2) In-filling of nanovoids to form QDs. By closely controlling the experimental conditions, it is shown that this technique can be used to realize III-V QDs in As 2 - etched nanovoids on a GaSb surface. The exposure to As 2 in terms of substrate temperature, time and flux is found to have a significant impact on the process variables such as nanovoid depth, QD dimensions etc. An in-depth analysis of the etch mechanism reveals that by controlling the As 2 exposure, uniform 3-dimensional nanostructures with varying areal densities can be obtained without an in-filling step. Preliminary optical characterization of these nanostructures shows that these QDs may be relevant for realizing emitters in the telecom wavelength range.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2018

Electron and Proton Acceleration in Trans-relativistic Magnetic Reconnection: Dependence on Plasma Beta and Magnetization

Nonthermal electron acceleration via magnetic reconnection is thought to play an important role in powering the variable X-ray emission from radiatively inefficient accretion flows around black holes. The trans-relativistic regime of magnetic reconnection—where the magnetization σ, defined as the ratio of magnetic energy density to enthalpy density, is ~1—is frequently encountered in such flows. By means of a large suite of two-dimensional particle-in-cell simulations, we investigate electron and proton acceleration in the trans-relativistic regime. Additionally, we focus on the dependence of the electron energy spectrum on σ and the proton β (the ratio of proton thermal pressure to magnetic pressure). We find that the electron spectrum in the reconnection region is nonthermal and can be modeled as a power law. At low β, the slope, p, is independent of β and hardens with increasing σ as $p\simeq 1.8+0.7/\sqrt{\sigma }$. Electrons are primarily accelerated by the nonideal electric field at X-points, either in the initial current layer or in current sheets generated between merging magnetic islands. At higher values of β, the electron power law steepens, and the electron spectrum eventually approaches a Maxwellian distribution for all values of σ. At values of β near β max ≈ 1/4σ, when both electrons and protons are relativistically hot prior to reconnection, the spectra of both species display an additional component at high energies, containing a few percent of particles. Finally, these particles are accelerated via a Fermi-like process by bouncing between the reconnection outflow and a stationary magnetic island

43 PARTICLE ACCELERATORS↗
DOE OSTI2019

An ASKAP Search for a Radio Counterpart to the First High-significance Neutron Star–Black Hole Merger LIGO/Virgo S190814bv

We present results from a search for a radio transient associated with the LIGO/Virgo source S190814bv, a likely neutron star–black hole (NSBH) merger, with the Australian Square Kilometre Array Pathfinder. We imaged a 30 deg 2 field at ΔT = 2, 9, and 33 days post-merger at a frequency of 944 MHz, comparing them to reference images from the Rapid ASKAP Continuum Survey observed 110 days prior to the event. Each epoch of our observations covers 89% of the LIGO/Virgo localization region. We conducted an untargeted search for radio transients in this field, resulting in 21 candidates. For one of these, AT2019osy, we performed multiwavelength follow-up and ultimately ruled out the association with S190814bv. All other candidates are likely unrelated variables, but we cannot conclusively rule them out. We discuss our results in the context of model predictions for radio emission from NSBH mergers and place constrains on the circum-merger density and inclination angle of the merger. This survey is simultaneously the first large-scale radio follow-up of an NSBH merger, and the most sensitive widefield radio transients search to-date.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Theory and Transport of Nearly Incompressible Magnetohydrodynamic Turbulence

The theory of nearly incompressible magnetohydrodynamics (NI MHD) was developed largely in the early 1990s, together with an important extension to inhomogeneous flows in 2010. Much of the focus in the earlier work was to understand the apparent incompressibility of the solar wind and other plasma environments, and the relationship of density fluctuations to apparently incompressible manifestations of turbulence in the solar wind and interstellar medium. Further important predictions about the “dimensionality” of solar wind turbulence and its relationship to the plasma beta were made and subsequently confirmed observationally. However, despite the initial success of NI MHD in describing fluctuations in the solar wind, a detailed application to solar wind turbulence has not been undertaken. Here, we use the equations of NI MHD to describe solar wind turbulence, rewriting the NI MHD system in terms of Elsässer variables. Distinct descriptions of 2D and slab turbulence emerge naturally from the Elsässer formulation, as do the nonlinear couplings between 2D and slab components. For plasma beta order 1 or less regions, predictions for 2D and slab spectra result from the NI MHD description, and predictions for the spectral characteristics of density fluctuations can be made. We conclude by presenting a NI MHD formulation describing the transport of majority 2D and minority slab turbulence throughout the solar wind. A preliminary comparison of theory and observations is presented.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Multipole responses in fissioning nuclei and their uncertainties

Electromagnetic multipole responses are key inputs to model the structure, decay, and reactions of atomic nuclei. With the introduction of the finite amplitude method (FAM), large-scale calculations of the nuclear linear response in heavy deformed nuclei have become possible. This work provides a detailed study of multipole responses in actinide nuclei with Skyrme energy density functionals. We quantify both systematic and statistical uncertainties induced by the functional parametrization in FAM calculations. We also extend the FAM formalism to perform blocking calculations with the equal filling approximation for odd-mass and odd-odd nuclei, and analyze the impact of blocking configurations on the response. In conclusion, by examining the entire plutonium isotopic chain from the proton to the neutron drip line, we find a large variability of the response with the neutron number and study how it correlates with the deformation of the nuclear ground state.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2017

A Search for Quasi-periodic Oscillations in the Blazar 1ES 1959+650

We have searched quasi-periodic oscillations (QPOs) in the 15 GHz light curve of the BL Lac object 1ES 1959+650 monitored by the Owens Valley Radio Observatory 40 m telescope during the period from 2008 January to 2016 February, using the Lomb–Scargle Periodogram, power spectral density (PSD), discrete autocorrelation function, and phase dispersion minimization (PDM) techniques. The red noise background has been established via the PSD method, and no QPO can be derived at the 3 σ confidence level accounting for the impact of the red noise variability. We conclude that the light curve of 1ES 1959+650 can be explained by a stochastic red noise process that contributes greatly to the total observed variability amplitude, dominates the power spectrum, causes spurious bumps and wiggles in the autocorrelation function and can result in the variance of the folded light curve decreasing toward lower temporal frequencies when few-cycle, sinusoid-like patterns are present. Moreover, many early supposed periodicity claims for blazar light curves need to be reevaluated assuming red noise.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Holocene paleoclimate change in the western US: The importance of chronology in discerning patterns and drivers

We report sediment in lakes and meadows forms a powerful archive that can be used to reconstruct environmental change through time. Reconstructions of lake level, of chemical, biological, and hydrological conditions, and of surrounding vegetation provide detailed information about past climate conditions, both locally and regionally. Indeed, most of our current knowledge of centennial- to millennial-scale climate variability in the arid western United States, where information about past hydroclimate is particularly important, comes from such sediment-based reconstructions. The pressing need for robust, precise predictions of future conditions is a significant motivation for paleoclimate science, and current research questions frequently require Holocene reconstructions to be resolved at sub-centennial timescales. Increasingly, regional syntheses seek to identify synoptic-scale patterns similar to those defined from modern observations (seasonal, interannual, multi-decadal, etc.) or to compare with the output of climate model simulations. However, the age control on existing records, especially those more than about 20 years old, is often sufficient only for millennial-scale interpretation. Here we assess the age control for 84 published and unpublished records from lakes and meadows in the Great Basin, California, and desert southwest, and use Bayesian modeling to evaluate the 95% uncertainty ranges for the 42 best-dated records. In the Late Holocene, about half of the 42 records have <400-year mean uncertainty ranges; however, high-precision age control is especially critical for young records, used to develop an accurate understanding of a proxy’s response to known climate variations. In the Middle Holocene, records vary from 400 to >800-year mean uncertainty and records of the Early Holocene have 600- to >1400-year mean uncertainty ranges. We find that the largest control on modeled uncertainties is dating density, with at least 2 dates/kyr being optimal and suggest obtaining “range-finder” dates at the onset of a study to better predict the total number of dates needed for an adequate age model. Such a density avoids a commonly observed phenomenon of significant peaks in uncertainty arising in gaps between age control points. Analysis of the uncertainties associated with proxy shifts reveal that more than half are >400 years. Although such large uncertainties currently prevent sub-centennial interpretations in most cases, increased dating density, strategic use of limited funds (including budgeting for a 2 date/kyr minimum at the proposal stage), construction of age-depth models with Bayesian methods, and critical evaluation of chronological uncertainty will shed light on past climate variability at finer timescales, enhancing our understanding of global and regional drivers of western U.S. climate.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Ordovician-Cambrian Units: Hierarchical Evaluation of Geologic Carbon Storage Resource Estimates

The Indiana Geological and Water Survey (IGWS) led subtask 1.1 to assess the regional distribution and estimate the storage capacity of Ordovician-Cambrian stratigraphic units located within the partnership region. A comprehensive data set of wireline logs and petrophysical information was used to generate these interpretations. These data include core analysis for porosity and permeability, mercury injection capillary pressure (MICP), and existing well data including location and stratigraphic information. This report includes storage resource estimates (SREs) for three potential storage reservoirs(limestone and dolostone from the Upper Ordovician Trenton Limestone/Black River Group and equivalent units, the Middle Ordovician St. Peter Sandstone, and primary target reservoir rocks of the Lower Ordovician and Upper Cambrian Knox Supergroup and equivalent units) calculated using six methodologies: (1) a fixed value of porosity of 10 percent in all units evaluated; (2) a unique average porosity (per well) from wireline-derived porosity (neutron, sonic, and/or density porosity for each unit); (3) porosity values from core analysis; (4) a depth-dependent porosity model (Knox Supergroup only); (5) porosity based on a model based on petrophysical facies; and (6) SREs using National Energy Technology Laboratory’s CO2 Storage prospeCtive Resource Estimation Excel aNalysis (CO2-SCREEN beta V2). All methods used the same values for thickness for each unit. However, the areal extent of each assessment was limited by the data available for each method. Estimated volumes were calculated in 1-by-1 kilometer grid cells and summarized as county and total stratigraphic unit volumes. The resultant SREs mass are displayed using boxplots, which allow for comparing data statistics (mean values and variability) between methods. Differences observed in SRE results from the six methods are mainly attributable to differences in the data and conceptual models used to interpret or estimate porosity in each method. Based on this systematic variability between methods, it is inferred that methods 1, 4, and 6 are best used for regional-scale reconnaissance estimates of storage capacity while methods 2, 3, and 5 are more appropriate for local scales where more data is required. All estimates are data-density dependent and different methods require different amounts of data for reasonable assessments. ArcMap 10.5.1 software was used to portray SREs to help visualize spatial variance of estimates for each methodology, and more importantly, to highlight those areas having the greatest total storage potential estimates.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2019

Differentiation of hepatic abscess from metastasis on contrast-enhanced dynamic computed tomography in patients with a history of extrahepatic malignancy: emphasis on dynamic change of arterial rim enhancement

Objectives: The objective of the study is to identify computed tomography (CT) findings that differentiate hepatic abscess from hepatic metastasis in a patient with a history of extrahepatic malignancy. Materials and methods: This retrospective study included 30 patients with 93 hepatic abscesses and 40 patients with 125 hepatic metastases who had a history of extrahepatic malignancy and underwent contrast-enhanced dynamic CT with arterial phase (AP) and portal venous phase (PVP). The diagnosis of hepatic abscess and hepatic metastasis was made using pathological confirmation or clinical diagnosis. Margin, patchy parenchymal enhancement, arterial rim enhancement, dynamic change of arterial rim enhancement, size discrepancy of lesions between arterial and portal phases, bile duct dilatation, perilesional hyperemia, and perilesional low density were evaluated by two radiologists independently. Significant findings for differentiating two groups were identified at univariate and multivariate analysis with nomogram for predicting hepatic abscess. Interobserver agreement was also analyzed for each variable. Results: Multivariate analysis revealed that patchy parenchymal enhancement (P < 0.001), arterial rim enhancement persistent through PVP (P < 0.001), and perilesional hyperemia (P = 0.013) were independent significant findings to predict hepatic abscess than metastasis. Among them, arterial rim enhancement persistent through PVP showed a highest odds ratio (OR 33.73) on multivariate analysis and a highest predictor point on a nomogram for predicting hepatic abscess. When two of these three criteria were combined, 80.7% (75/93) of hepatic abscess were correctly identified, with a specificity of 85.6% (107/125). When all three criteria were satisfied, specificity was up to 100% (125/125). Conclusions: At contrast-enhanced dynamic CT, patchy parenchymal enhancement, arterial rim enhancement persistent through PVP, perilesional hyperemia, and their combinations may be reliable CT features for differentiating hepatic abscess from metastasis in patients with a history of primary extrahepatic malignancy.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2022

Neural-network based collision operators for the Boltzmann equation

Kinetic gas dynamics in rarefied and moderate-density regimes have complex behavior associated with collisional processes. These processes are generally defined by convolution integrals over a high-dimensional space (as in the Boltzmann operator), or require evaluating complex auxiliary variables (as in Rosenbluth potentials in Fokker-Planck operators) that are challenging to implement and computationally expensive to evaluate. In this work, we develop a data-driven neural network model that augments a simple and inexpensive BGK collision operator with a machine-learned correction term, which improves the fidelity of the simple operator with a small overhead to overall runtime. The composite collision operator has a tunable fidelity and, in this work, is trained using and tested against a direct-simulation Monte-Carlo (DSMC) collision operator.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2018

Tracking Physicochemical Conditions of Evaporite Deposition by Stable Magnesium Isotopes: A Case Study of Late Permian Langbeinites

Magnesium isotopic compositions of evaporite deposits may record information concerning brine evolution during deposition. We report Mg isotopic values (δ 26 MgDSM3) measured from an evaporite deposit of langbeinite (K 2 Mg 2 (SO 4 ) 3 ) found in the Permian Salado Formation. We used these data to model Mg isotope fractionation between langbeinite and its parent brine. In addition, both measured and theoretical results are used to estimate precipitation temperature and interpret depositional environment. The Salado langbeinite δ 26 Mg values are relatively low and fall within a relatively narrow range (–4.12 ± 0.03‰ to -3.81 ± 0.07‰). Equilibrium fractionation factors between langbeinite and aqueous Mg 2+ solutions were calculated using quantum chemical density functional theory. All computations were performed at the B3LYP/6-31 + G(d,p) level. Solvation effects were addressed using a solvent model (“water-droplet” approach) and mineral structures were investigated using volume variable cluster models (VVCM). The equilibrium Mg isotopic fractionation factors α between langbeinite and model brine solution we obtained are 1.0005, 1.0004, and 1.0003 (Δ 26 Mg langb-water ≈10 3 lnα = 0.473‰, 0.390‰, and 0.322‰) at 10°C, 25°C, and 40°C, respectively. These relatively large equilibrium fractionation factors indicate significant Mg isotope fractionation between langbeinite and its parent brine during precipitation, as langbeinite preferentially incorporates the heavier 26 Mg and 25 Mg isotopes. Rayleigh distillation modeling of the Salado langbeinite's relatively light Mg isotopic composition requires δ 26 Mg DSM3 values of -4‰ for the parent brine. Models favor a precipitation temperature as high as 40°C under equilibrium conditions. Finally, potential disequilibrium precipitation conditions suggested by Mg isotopic data also imply rapid deposition in a hot, arid sedimentary environment prevailing in the southwestern U.S. during the Late Permian.

58 GEOSCIENCES↗
DOE OSTI2025

Legacy Survey of Space and Time Data Preview 1: dia_object dataset type

The Legacy Survey of Space and Time Data Preview 1 (DP1) is the first release of data from the NSF-DOE Vera C. Rubin Observatory. It consists of raw and calibrated single-epoch images, co-adds, difference images, detection catalogs, and other derived data products. DP1 is based on 1792 science-grade optical/near-infrared exposures acquired over 48 distinct nights by the Rubin Commissioning Camera, LSSTComCam, on the Simonyi Survey Telescope at the Summit Facility on Cerro Pachón, Chile during the first on-sky commissioning campaign in late 2024. DP1 covers a total of approximately 15 sq. deg. over seven roughly equally-sized non-contiguous fields, each independently observed in six broad photometric bands, ugrizy, spanning a range of stellar densities and latitudes and overlapping with external reference datasets. This dataset is a subset of the full data release consisting of the dia_object dataset type. These are derived properties for transient and variable objects. This release contains 25 datasets of this type.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2018

Development of LWR Fuels with Enhanced Accident Tolerance ATF Feasibility Analysis Report Deliverable for the Westinghouse Accident Tolerant Fuel Program

The Westinghouse Electric Company LLC (Westinghouse) accident tolerant fuel (ATF) program utilizes chromium (Cr) coated zirconium alloy cladding with uranium silicide (U 3 Si 2 ) high density/high thermal conductivity fuel for its lead test rod (LTR) program with irradiation beginning in 2019. The lead test assembly (LTA) program will use both SiC/SiC composites and Cr coated zirconium alloy claddings with the high density/high thermal conductivity U 3 Si 2 pellet which will begin in 2022. Over the past several years, Westinghouse has tested the Cr coated zirconium (Zr) and silicon carbide (SiC) claddings in autoclaves and in the Massachusetts Institute of Technology (MIT) reactor and the U 3 Si 2 pellets have been tested in the Advanced Test Reactor (ATR) at Idaho National Laboratory (INL). High temperature tests at the state-of-the-art Westinghouse facilities in Churchill, PA have been carried out to determine the time and temperature limits for the SiC and Cr coated zirconium claddings. Fuel rod and assembly design in preparation for the LTR and LTA programs is underway as well as licensing efforts with the Nuclear Regulatory Commission (NRC). Finally, accident analyses coupled with economic evaluations for both operating savings as well as fuel savings have been initiated. Cr coated zirconium alloy claddings showed low corrosion rates in both autoclave and in-reactor tests and will be fabricated using commercial processes for the first LTRs for insertion in 2019. Current autoclave results for SiC composite claddings indicate that a corrosion rate of fewer than 2 micrometers per year which meets corrosion requirements may be achieved under normal operating conditions. Modular Accident Analysis Program 5 (MAAP5) calculations indicate that solid fission products can be contained within SiC cladding for up to two hours longer than current Zr based cladding in a station blackout scenario. This additional time is due to the much higher temperature capability of SiC (~2000°C). These two hours can be used to implement additional response options instituted through the FLEX program by reactor operators. While the Cr coated Zr alloy option offers more modest ATF gains (~200°C higher than bare Zr) in similar situations, the coatings do delay the runaway oxidation encountered by uncoated zirconium cladding. Both ATF cladding options also reduce hydrogen production which dramatically reduces primary system and containment pressure and the risk of fission product release beyond containment in the unlikely event of an accident. The lower pressure in the system allows more time to feed cooling water to the core, resulting in the avoidance of fuel melting. The coping time is extended indefinitely as long as the water flow continues. SiC exhibits the highest accident tolerance of any cladding and significant advances in understanding the design, manufacture and accident behavior of SiC cladding have been made. Department of Energy support is needed to continue the on-going experimental work addressing the interaction between U 3 Si 2 and SiC at temperatures >1200°C, the effect of SiC manufacturing methods and manufacturing variability on physical properties, and the ability to predict the mechanical properties of SiC composites based on the composite design. Additionally, experimental work on methods to rapidly fabricate SiC composite structures with high density and reduce the fabrication price of SiC fibers while maintaining a high level of performance is needed. Minimal (<1%) swelling of U 3 Si 2 and subsequent fission gas release has been demonstrated up to 20 MWd/kgU. Irradiation experiments with U 3 Si 2 fuel in ATR to determine these properties at 40 to 50 MWd/kgU are underway. These experiments will provide the data needed to license fuel rod design codes. Research is continuing on production methods for making U 3 Si 2 from UF 6 without going through the U metal step. Oxidation tests of fuel pellets and powder in steam and synthetic air indicate that U 3 Si 2 has a lower oxidation reaction initiation temperature than UO 2 . Options to reduce the U 3 Si 2 oxidation rate are being explored. A hybrid fuel design using pellets with the weight ratio of 30%/70% U 3 Si 2 /UN is currently undergoing testing in the ATR. This approach is being explored to further increase the positive economics of the U 3 Si 2 fuel. In addition to the work supported by the USDOE, research and testing activities are being carried on in a world-wide effort funded by many countries such as Sweden, United Kingdom, Belgium, Netherlands, Spain, Germany, Japan and France. This work is being facilitated through the Westinghouse led Collaboration for Advanced Research on Accident Tolerant Fuel (CARAT) program. Annual meetings are organized by Westinghouse as a venue for presentation of this work and to provide for the cross-fertilization of ideas among the many outstanding researchers in the ATF area. Since SiC, coated cladding and high density fuel options are not currently used in the nuclear industry, support from the government and industry members is needed to further the significant effort of setting new standards. The same is true for the Nuclear Regulatory Commission (NRC) which must review and approve the commercial use of these new fuels since all current regulations are oriented toward Zr/ UO 2 fuel. There are no showstoppers for accident tolerant fuel technologies when considering supply chain, fabrication, enrichment suppliers, production, and licensing. Due to the cost savings from higher density fuel and the accident tolerance of coated claddings, Exelon has identified potential commercial plants to host the LTRs and LTAs. Planning is underway to implement this schedule.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

Benchmarking intra-nuclear cascade models for neutrino scattering with relativistic optical potentials

The description of final-state interactions (FSI) in the large phase space probed in neutrino experiments poses a great challenge. In neutrino experiments, which operate under semi-inclusive conditions, cascade models are commonly used for this task, while under exclusive conditions FSI can be treated with relativistic optical potentials (ROP). We formulate conditions under which the ROP approach and cascade model can be directly compared. We feed the NEUT cascade with events from a relativistic distorted-wave impulse approximation calculation that uses the real part of an optical potential. Cuts on the missing energy of the resulting events are applied to define a set of events that can be directly compared to RDWIA calculations with the full optical potential. The NEUT cascade and ROP agree for proton kinetic energies $T_p > 150$ MeV for carbon, oxygen and calcium nuclei when a realistic nuclear density is used to introduce events in the cascade. For $T_p < 100$ MeV the ROP and NEUT cross sections differ in shape and differences in magnitude are larger than 50 %. Single transverse variables allow to distinguish different approaches to FSI, but due to a large non-QE contribution the comparison to T2K data does not give an unambiguous view of FSI. We discuss electron scattering and argue that with a cut in missing energy FSI can be studied with minimal confounding factors in e.g. $e4\nu$. The agreement of the ROP and NEUT for T2K conditions lends confidence to these models as a tool in oscillation analyses for sufficiently large nucleon kinetic energies. These results urge for caution when a cascade model is applied for small nucleon energies. The assessment of model assumptions relevant to this region are strongly encouraged. This paper provides novel constraints on cascade models from proton-nucleus scattering that can be easily applied to other neutrino event generators.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗