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691 records · Page 39
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Evaluation of Thermal Neutron Scattering Cross Section of Uranium Silicide with Ab Initio Lattice Dynamics

Uranium silicide (U 3 Si 2 ) is a candidate material for the high-density nuclear fuel in commercial light water reactors [1], [2]. Its higher uranium density, 11.3 g-U/cm3, compared to that of uranium dioxide (UO 2 ), 9.7 g-U/cm3, can improve the performance of a nuclear reactor while using low enriched uranium (LEU) and diversify the choice of cladding materials [1]–[3]. It also has a higher thermal conductivity than UO 2 , which can reduce the thermal stress on the material caused by a temperature gradient across the fuel pellet and provide a larger margin for some postulated accidents [1], [2], [4]. Furthermore, compared to U3Si, another high-density fuel candidate, it has better resistance to in-pile swelling due to less irradiation-induced rapid amorphization [1], [3]. Corresponding to its importance in nuclear engineering, many previous studies have reported the properties of U3Si2. Experiments showed that U 3 Si 2 is a paramagnetic (PM) metal, where a slight linear increase in magnetic susceptibility was measured with increasing temperature [5], [6]. In addition, thermodynamic quantities such as thermal expansion coefficient, heat capacity, and thermal conductivity were experimentally determined over a wide temperature range [1], [7], [8]. In several computational studies, ab initio atomistic simulations based on density functional theory (DFT) were performed to calculate various properties including elastic constants, electronic density of states (DOS), and phonon dispersion curves [9]–[12]. Nevertheless, thermal neutron scattering cross sections, which are critical to the prediction of the parameters in reactor physics that are ultimately related to reactor criticality, have not yet been evaluated for U3Si2. The scattering cross section can be calculated from the phonon DOS, or the energy spectrum of lattice vibrations, of the crystalline system [13], [14]. However, there is also no experimental data available for the phonon DOS of U 3 Si 2 . While some computational studies reported the phonon DOS and/or dispersion curves from ab initio simulations [9]–[12], the accuracy cannot be guaranteed because it is unclear whether the spin-polarization behavior of PM U 3 Si 2 was properly described. In the present study, the thermal neutron scattering cross section for U 3 Si 2 is evaluated for the first time by calculating the phonon DOS for U3Si2 from ab initio lattice dynamics (AILD) simulations based on DFT. First, U 3 Si 2 is modeled based on the experimental structure, and AILD simulations are performed on the modeled U3Si2 to optimize the structure. Next, AILD simulations are performed for supercells with atomic displacement to calculate Hellmann-Feynman forces. Based on the calculated forces, partial phonon DOSs for U and Si are obtained, and the thermal neutron scattering law (TSL) for U 3 Si 2 is finally evaluated. To verify the accuracy of the calculations in the present study, the calculation results are compared with experimental data on the structure and heat capacity of U3Si2 [1], [7], [8], [15].

Geometry Optimization↗
DOE OSTI2025

The OCEAN ICE mooring compilation: a standardised, pan-Antarctic database of ocean hydrography and current time series

Continuous moored time series of temperature, salinity, pressure and current speed and direction are of great importance for understanding the continental shelf and under-ice-shelf dynamics and thermodynamics that govern water mass transformations and ice melting in and around Antarctic marginal seas. In these regions, icebergs and sea ice make ship-based mooring deployment and recovery challenging. Nevertheless, over decades, expeditions around the fringe of Antarctica sporadically deployed and recovered hundreds of moored instruments, including those facilitated through ice shelves boreholes. These datasets tend to be archived in a wide range of data centres, with, to our knowledge, no clear format standardisation. As a result, systematic analysis of historical mooring time series in the marginal seas is often challenging. Here we present the first version of a standardised pan-Antarctic moored hydrography and current time series compilation, with broad international contributions from data centres, research institutes and individual data owners. The mooring records in this compilation span over five decades, from the 1970s to the 2020s, providing an opportunity for a systematic study of the pan-Antarctic water mass transport and shelf connectivity. As a demonstration of the utility of this compilation, we present spectral analysis of the compiled current velocity time series, which unsurprisingly shows the dominating presence of tidal variability within most records. This component of the variability is fitted using multi-linear regression to tidal frequencies, and the tidal fit is removed from the original time series to leave de-tided variability. Given the limited record durations to months to years, de-tided variability is dominated by synoptic (3–10 d period), intraseasonal (10–80 d) and seasonal (∼6 months–1 year) signals. The spatial distribution of the kinetic energy integrated within frequency bands is presented and discussed within respective regional contexts, and future avenues of research are proposed. This data compilation is assembled under the endorsement of Ocean-Cryosphere Exchanges in ANtarctica: Impacts on Climate and the Earth System (OCEAN ICE) project (https://ocean-ice.eu/, last access: 23 October 2025) funded by the European Commission and UK Research and Innovation. It is available and regularly updated in NetCDF format with the SEANOE database at https://doi.org/10.17882/99922 (Zhou et al., 2024a).

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Thermal Cross Section Measurements At The RPI LINAC

Recently, a cold moderator was designed and developed for use at the Rensselaer Polytechnic Institute Linear Accelerator (RPI LINAC). This cold moderator proved to easily and safely couple to an existing neutron producing target, while enhancing neutron flux below 0.02 eV by up to a factor of 8 by cooling polyethylene down to 29 K. This cold moderator capability allowed for significantly improved counting statistics below 0.02 eV not previously possible due to a poor signal to background ratio. Additionally, testing was performed to characterize the energy resolution of the new cold moderator system and found the system easily capable of resolving resonances in Ta-181 at 4 and 10 eV, while also clearly resolving the Bragg edges found in Be metal below 0.01 eV. Furthermore, following the design and development of a cold polyethylene moderator, a series of thermal total cross section measurements were performed for polyethylene, polystyrene, Plexiglas and yttrium hydride in the thermal region. These measurements serve to help validate thermal scattering law (TSL) evaluations in the 0.0005 – 1 eV energy range. For polyethylene and polystyrene, two sets of experiments were performed – one with the Enhanced Thermal Target (ETT) and another with the ETT plus the new cold moderator capability (ETTC). The yttrium hydride and Plexiglas measurements were only performed with the ETTC. The measurements for polyethylene help to validate the data processing methodology when using the ETTC, while extending the measured range of polyethylene down to 0.0005 eV. Two different Plexiglas, Plexiglas G and Plexiglas G-UVT, and two different concentrations of yttrium hydride, H/Y = 1.85 and 1.68, were measured. Overall, all materials had generally good agreement with their ENDF/B-VIII.0 TSL evaluations, though some discrepancies were noticed. In the case of the yttrium hydride, the high energy oscillations in the hydrogen cross section and the low energy Bragg edges in the yttrium cross section were clearly seen. These measurements represent the first total cross section measurements that encompass the entire thermal region from 0.0005 – 1 eV for polystyrene and yttrium hydride.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2022

Improved $^{95}\mathrm{Mo}$ neutron resonance parameters and astrophysical reaction rates

We report improved 95 Mo neutron resonance parameters and reaction rates are important for nuclear astrophysics, testing nuclear models, and nuclear criticality safety. However, despite many previous neutron-capture and total cross-section measurements on this nuclide, there still is much room for improvement as well as several discrepancies. For example, there are very few firm resonance spin and parity assignments; average resonance parameters are available only for each parity, the currently recommended astrophysical reaction rate results in disagreements between stellar models and meteoric isotopic anomalies, and there are substantial disagreements in the neutron-capture cross section at low energies important for nuclear criticality safety. To obtain an improved set of neutron resonance parameters and astrophysical reaction rates for 95 Mo. High-resolution neutron-capture and transmission data were measured at the Oak Ridge Electron Linear Accelerator (ORELA) using highly isotopically enriched 95 Mo samples. The neutron-capture apparatus, data reduction, and analysis were improved so that information contained in the γ-ray cascade following neutron capture were used to assign resonance J π values. Following this, simultaneous analysis of the new neutron-capture and transmission data was used to obtain resonance energies, gamma widths, and neutron widths and their uncertainties to a maximum energy of 10 keV. Accurate neutron-capture cross sections also were obtained for the unresolved resonance region to a maximum energy of 500 keV and, together with the new resonance parameters, used to calculate the astrophysical reaction rates in the temperature range from 5 to 30 keV. A vastly improved set of 95Mo neutron resonance parameters and an astrophysical reaction rate accurate to about 3% were obtained. Firm J π assignments were determined for 261 of the 314 observed resonances. This is a very large improvement over the previously published 32 firm J π assignments for 108 resonances. Also, the number of resonances having both firm J π assignments and Γ γ values was increased by almost a factor of 24—from 11 to 261. Neutron- and total-radiation-width distributions and average resonance spacings, average total radiation widths, and neutron strength functions were obtained for the six different s- and p-wave possibilities. Parameters for the lowest s-wave resonance, which is most important for criticality benchmarks, were obtained with high accuracy. Simple modification of the neutron-capture apparatus and expansion and improvement of data analysis techniques led to a large increase in firm J π assignments for 95 Mo neutron resonances. The resulting astrophysical reaction rate is 20%–30% larger than the currently recommended rate at s-process temperatures, which should lead to better agreement between stellar models and meteoric isotopic anomalies. The neutron-capture cross section at low energies is substantially larger than recommended in the latest evaluation, which is problematical for criticality benchmarks. The average resonance spacing as a function of spin and parity is significantly different from current models. The total-radiation-width distributions are significantly broader than predicted by theory and show significant departures from the expected Gaussian shapes.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Sub-pilot-scale Production of High-Value Products from U.S. Coals

Investigators from the University of Utah, University of Wyoming and Marshall University pursued a program to study the conversion of raw coal to high-value products of carbon fiber and silicon carbide. Team members also developed an initial framework for a data portal that can incorporate laboratory data on coal processing and product quality, and also work with tools for machine learning for data analysis, data visualization and economic assessment. Experimental R&D efforts focused on the conversion of raw coal to coal tar and other byproducts, and the resulting tar intermediates were upgraded to form anisotropic and isotropic pitch materials. These pitch materials were produced from coal using both thermal (pyrolysis) and chemical (mild solvolysis liquefaction) decomposition of raw coal. Four different coals were studied: Utah bituminous coal (Sufco), Wyoming PRB coal (Black Thunder), Illinois bituminous coal (Illinois #6), and West Virginia bituminous coal (Flying Eagle). Both metallurgical-grade coking coals and lower-grade steam coals were investigated, and controlled secondary gas-phase reactions were used during a two-stage pyrolysis process to induce cracking and condensation reactions among the pyrolytic tar species. This approach successfully improved the performance of the lower grade coals for yielding pitch materials, with properties more consistent with a commercial-grade pitch that had previously demonstrated success for quality carbon fiber production. The use of waste plastic materials was also studied, to help improve physical and chemical characteristics of the intermediate tars and final pitch product; in particular, for lowering the pitch softening point to an acceptable level for melt spinning carbon fiber. Mild solvolysis liquefaction was also used as a method for producing pitch for carbon fiber production. As expected, significantly higher pitch yields were obtained using this approach, and waste plastic materials were also successfully used to reduce pitch softening point to an acceptable level. The plastic materials were also utilized to create a solvent for the mild solvolysis process, and this plastic-derived solvent was shown to provide results consistent with more expensive commercial chemical solvents, and could thus avoid the need for costly recovery and recycle of a liquefaction solvent. Additional experimental R&D focused on the production of silicon carbide (β-SiC) from the residual char byproduct from pitch production, and also on the production of carbon fiber from the anisotropic pitch. SiC was successfully synthesized using a mixture of residual char and sandstone at a ratio of 1:1. Reaction temperature and residence time were optimized and yielded a product purity of 81%. For carbon fiber production, the most successful pitch samples were obtained from the mild solvolysis liquefaction approach, combined with the use of a plastic (HDPE)-derived solvent. Fiber properties improved over time as laboratory fiber production methodologies improved, and final yields of carbon fiber were obtained with a diameter of 12.14 ± 1.10 um, Modulus of 173.73 ± 15.25 GPa, and Tensile Strength of 1.04 ± 0.10 GPa. A proof-of-concept Modern Community Research Data Portal (MCRDP) was developed and deployed for coal and coal-derived pitch characterization, with the full support of (i) remote web-based access, (ii) distributed analysis, (iii) interactive visualization and exploration, (iv) shared and long-term data access, (v) advanced query capabilities and (vi) real-time collaboration. The Coal to Products Data Portal “coaltoproducts.org” provides researchers with space to store and share data within a project, tools for analyzing and understanding data for scientific investigation, and the ability to publish data to the broader community for reproducibility. The portal leverages the Material Commons 2.0 (MC) platform developed by the Center for PRedictive Integrated Structural Materials Science (PRISMS) of the University of Michigan, to achieve long-term longevity of data collections and, more importantly, collaborative science. A number of data visualization tools were also assessed and implemented for interrogating the experimental and modeling data. The machine learning portion of this project analyzed datasets from two different coal conversion processes performed on a diverse set of coal samples from both the coal pyrolysis experiments and the solvent liquefaction experiments. The work was initiated by exploring standard regression models on the pyrolysis data, aiming to understand the impact of sample characteristics and processing conditions on key product metrics. Over the course of the project, the focus expanded to include a variety of machine learning tools, delving into both supervised and unsupervised learning methods. Models tested on the pyrolysis data included linear, ridge, lasso, elastic-net, Gaussian process, random forest regression, and AutoSklearn, and the approach was continually refined to enhance predictive accuracy and model interpretability. Similar techniques were applied to the liquefaction data with an additional focus on feature engineering. Along with mesophase content, additional outputs of interest were the pitch yield, softening point, and QI content. Insights derived from these analyses are crucial in determining the factors influencing the quality and yield of coal-derived products. As the work progressed, the research evolved from foundational model comparisons to analyses of random forests, decision paths, and feature importance scores. A thorough market analysis was performed to examine the prospects of coal-based carbon fibers. The best opportunities for coal come from its lower and more stable price relative to petroleum, particularly for subbituminous coals, which is the primary advantage that a coal refinery may have over a petroleum refinery. Before a commercial CTP production facility can be modeled, however, several things need to be understood regarding the nature of the would-be coal refinery. These include the technology to be deployed, the size of facility, the volume(s) of co-product(s), and the waste and emissions profile of the plant. The volume of co-products and waste may be substantial and will require separate market analysis to ensure viability. In the near-term, the importance of coal tar pitch, in the form of carbon pitch, to the aluminum and steel industries is likely to overshadow the alternative use of this material as an input for carbon fiber. The importance of steel and aluminum in building materials, and the need for carbon materials in their manufacturing, will ensure that demand for these products remains for the long run. In addition, carbon fiber may also be the best substitute for steel and aluminum well into the future. While society will eventually be able to shift production of much of its electricity needs to renewables, it will not be able to shift away from fossil fuels for production of high-strength construction and vehicular materials. Demand for carbon fiber is expected to increase quickly, but the volume of carbon fiber and the amount of coal that would be needed to produce even a sizeable share of this market may still be relatively small compared to current coal production. Thus, other coal-based products like graphene, graphite, carbon foams, resins, and carbon-based building products will play important roles in sustaining coal production as coal-fired power generation continues to decline.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2026

Full-polarization millimeter wavelength variability of Sagittarius A * during the 2018 EHT campaign

Context. Sagittarius A* (Sgr A*), the supermassive black hole at the center of the Milky Way, provides a unique laboratory to study accretion dynamics and plasma processes near the event horizon. Aims. We investigated the variability and polarization properties of Sgr A* using ALMA observations during the 2018 Event Horizon Telescope campaign. Methods. We analyzed high-cadence full-polarization light curves from ALMA at millimeter wavelengths, performed time-series analysis, and investigated the temporal behavior during an X-ray flare observed by Chandra on 2018 April 24. The variability characteristics are compared with expectations from standard accretion flow models. Results. We find low variability in total intensity (σ/μ < 10%), but significantly higher variability in linear and circular polarization (∼30% and ∼50%, respectively). A time-series analysis reveals red-noise variability, with power spectral densities between −2 and −3 across all Stokes parameters. Polarized intensity shows stable intra-day timescales, while total intensity exhibits more variable timescales, suggesting distinct emission regions, with polarization likely arising from a coherent structure. On April 24, a statistically significant inter-band delay in polarized intensity coincides with a near-simultaneous X-ray and millimeter peak that deviates from the typical delayed flare scenario. This event also features enhanced millimeter variability and coherent polarization loop evolution. The observed simultaneity challenges standard models of transient synchrotron emission with cooling delays, favoring instead a scenario of continuous energy injection in an optically thin region. Conclusions. Our results offer new constraints on the physical mechanisms driving variability in Sgr A*, and provide key observational input for refining theoretical models of accretion and plasma behavior in the vicinity of supermassive black holes.

Galaxy: center↗
DOE OSTI2026

Spatially resolved polarization swings in the supermassive binary black hole candidate OJ 287 with first Event Horizon Telescope observations

We present the first Event Horizon Telescope 1.3 mm observations of the supermassive binary black hole candidate OJ 287. The observations achieved an unprecedented angular resolution of 18 μas and reveal significant structural and polarization variability over just five days, marking the shortest timescale on which such changes have been directly imaged in this source. The inner jet exhibits a twisted ridgeline structure, with features displaying apparent superluminal motions up to about 22 c. The linear polarization maps reveal three main polarized features whose electric-vector position angles (EVPAs) change substantially over the time span of our observations, including a component with a radial polarization consistent with being produced by a recollimation shock. Most notably, we directly resolved two innermost jet components whose EVPAs rotate in opposite directions. The faster component, moving at 2.4 ± 0.9 μas/day (17.4 ± 6.5 c), exhibits counterclockwise EVPA swings of roughly 3.7° per day, while the slower component, with a proper motion of 1.4 ± 0.3 μas/day (10.2 ± 2.2 c), rotates clockwise at approximately 2.5° per day. Previous studies inferred helical magnetic fields in AGN jets from time-resolved or integrated polarization variability but lacked the angular resolution to directly image this effect. Our results provide spatially resolved evidence that a helical magnetic field threads the jet’s collimation and acceleration zone, ruling out models based on the superposition of unresolved components. Our analysis suggests that propagating shocks interact with a Kelvin–Helmholtz plasma instability, illuminating different phases of the helical magnetic field and producing the observed polarization spatial and temporal variability. Moreover, our model naturally accounts for the more rapid polarization rotation observed in the faster moving component. Our model predicts even more rapid swings in polarization, which could be tested with future observations featuring a more densely sampled time coverage.

OJ 287↗