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All sources NASA NTRS DOE OSTI

DOE OSTI2023

Molecular dynamics study of primary damage in the near-surface region in nickel

In this work, we carried out a large-scale molecular dynamics (MD) simulation to elucidate the effect of the free surface on the defect production of displacement cascades in pure nickel. These MD simulations were performed both in the bulk and near-surface regions with primary knock-on atom (PKA) energies of E PKA = 1, 5, or 10 keV and at temperatures T = 300, 425, or 525 K. Additionally, for every (T, E PKA ), near-surface cascade simulations were performed as a function of depth. In the near-surface simulations, assuming isotropic neutron fluence, the PKAs were initiated in random directions, including toward and parallel to the free surface. For both the near-surface and bulk cascades, the effect of E PKA and T on the defect production is similar. In both cases, the defect production increases with E PKA , but the temperature has minimal effect. However, the production and clustering of vacancies are higher for near-surface cascades, and they decrease with increasing depth. In contrast, the production and clustering of self-interstitial atoms are lower and increase with depth. Eventually, the production and clustering of both defect types approach bulk cascade-like behavior, and the depth at which this occurs increases with E PKA , but is independent of temperature.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Ammonia eurefstics: Electrolytes for liquid energy storage and conversion at room temperature and ambient pressure

Herein we report the transformation of gaseous ammonia to a liquid at room temperature and ambient pressure through mixing with simple solid ammonium salts. The resulting liquids, named eurefstics, are potentially advantageous for the storage and electrochemical conversion of ammonia and the realization of a green ammonia energy economy. Physical properties of these eurefstics, including the temperature-dependent composition and composition-dependent densities, are reported to glean initial insight into the formation and behavior of this intriguing liquid. Preliminary electrochemical investigations of the eurefstics were also performed. We have found that these eurefstics formed are conductive and can be used directly as electrolytes for ammonia electrolysis reactions to produce hydrogen on demand. Open-circuit potential measurements were also made to determine the formal potential of the hydrogen evolution and corresponding overpotentials. Finally, safety concerns of the eurefstics are discussed in comparison with other liquid phase energy carriers.

25 ENERGY STORAGE↗

DOE OSTI2022

Grain subdivision and structural modifications by high-energy heavy ions in UO 2 with different initial grain size

Irradiation with 84 MeV Xe ions at peak fluence above 7 × 10 17 ions/cm 2 has been carried out on two UO 2 samples with different initial grain sizes at 300 °C and 500 °C. Characterization of both grain structure and bubble morphology has been performed using transmission electron microscopy, image analysis and precession electron diffraction. The bubble size in the large-grained sample was smaller than that in the standard-grain sample, confirming fission gas precipitation resistance in the former. The ion irradiation in the high electronic energy deposition range has caused formation of a large density of dislocations which resulted in grain polygonization for the sample with standard grain size, which was observed in multiple lamellas extracted next to each other at peak dose. The sample with large grains showed inconsistent behavior. In one case, dislocation pile-up occurred, but no sub-grain formation was observed. An adjacent location showed sub-grain formation, even if to less extent compared to the standard grain-size sample. Furthermore, these findings suggest a limited polygonization resistance in large-grained UO 2 compared to standard-grain UO 2 . Recrystallization of both sample surfaces was present, leaving unclear if this is a surface effect or a consequence of the highest energy deposition rate in this area.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2020

Long-Life, Ultrahigh-Nickel Cathodes with Excellent Air Storage Stability for High-Energy Density Lithium-Based Batteries

With increased energy density and cost advantage, ultrahigh-nickel layered oxides (LiNi x M 1-x O 2 , x = 0.9 - 1.0) are becoming front-runner as cathodes for next-generation lithium-based batteries, yet their commercialization is blocked both by severe capacity fade and exponentially aggravated air degradation. Thus, it is imperative to find effective solutions to address these issues simultaneously. Here, a significant enhancement in both the cycling and air storage stability of the ultrahigh-Ni cathode LiNi 0.94 Co 0.06 O 2 is achieved via a distinctive phosphoric acid treatment strategy. The modified cathode displays remarkably improved capacity retention (from 36 % to 80 % after 1,000 cycles) and rate capability (from 0 to 105 mA h g -1 at 30C rate) in pouch cells. Impressively, the modified cathode, after air storage for 450 days, maintains the morphology and 92% of the initial capacity of the fresh sample with excellent cyclability. Comprehensive interphase and structural analyses reveal that the enhanced electrochemical performance is due to a highly stabilized electrode/electrolyte interphase that suppresses electrode corrosion and lattice reconstruction. The excellent air stability results from an adsorption-buffering effect enabled by phosphoric acid to air attack. Finally, the study demonstrates an engineering pathway to improve the cycling and air stability, facilitating the practical viability of high-capacity, affordable, ultrahigh-Ni cathodes in lithium-based batteries.

25 ENERGY STORAGE↗

DOE OSTI2025

Field-level reconstruction from foreground-contaminated 21-cm maps

Current and upcoming 21-cm experiments will soon be able to map 21-cm spatial fluctuations in three dimensions for a wide range of redshifts. However, bright foreground contamination and the nature of radio interferometry create significant challenges, making it difficult to access rich cosmological information from the Fourier modes that lie within the “foreground wedge”. Here, in this work, we introduce two approaches aiming to reconstruct the full 21-cm density field, including the missing modes in the wedge: (a) a field-level inference under an effective field theory (EFT) framework; (b) a diffusion-based deep generative model trained on simulations. Under the EFT framework, we implement a fully differentiable forward model that maps the initial conditions of matter fluctuations to the observed, foreground-filtered 21-cm maps. This enables a gradient-based sampler to simultaneously sample the initial conditions and bias parameters, allowing a physically motivated mode reconstruction. Alternatively, we apply a variational diffusion model to perform 21-cm density reconstruction at the map level. Our model is trained on semi-numerical simulations over a wide range of astrophysical parameters. Our results from both approaches should provide improved cosmological constraints from the field level and also enable cross-correlation between experiments that have little or no overlapping modes.

cosmological perturbation theory↗

DOE OSTI2023

Luminescence and Thermal Imaging Applied to Half-Cut-Cell and Emitter-Wrap-Through-Cell Modules

Imaging techniques provide spatial details and visualization of module defects and degradation mechanisms that affect energy conversion efficiency and performance. We apply photoluminescence, electroluminescence, and dark lock-in thermography imaging techniques to evaluate new modules in their initial state and after applying stresses of damp heat, light-induced-degradation regeneration parameters, thermal cycling, and humidity-freeze cycles. One module uses emitter-wrap-through cells with back contacts connected to a metal-foil backplane, and the other is composed of half-cut cells. Imaging shows examples on non-uniform degradation and damage such as cells that degrade and recover under the applied conditions, cells with cracks and handling damage, and cells with increasing series resistance.

degradation↗

DOE OSTI2024

Visualizing an Exascale Data Center Digital Twin: Considerations, Challenges and Opportunities

Digital twins are an excellent tool to model, visualize, and simulate complex systems, to understand and optimize their operation. In this work, we present the technical challenges of real-time visualization of a digital twin of the Frontier supercomputer.We show the initial prototype and current state of the twin and highlight technical design challenges of visualizing such a large High Performance Computing (HPC) system. The goal is to understand the use of augmented reality as a primary way to extract information and collaborate on digital twins of complex systems. This leverages the spatio-temporal aspect of a 3D representation of a digital twin, with the ability to view historical and real-time telemetry, triggering simulations of a system state and viewing the results, which can be augmented via dashboards for details. Finally, we discuss considerations and opportunities for augmented reality of digital twins of large-scale, parallel computers.

Maiterth, Matthias↗

DOE OSTI2024

Designing Ti-6Al-4V microstructure for strain delocalization using neural networks

Abstract The deformation behavior of Ti-6Al-4V titanium alloy is significantly influenced by slip localized within crystallographic slip bands. Experimental observations reveal that intense slip bands in Ti-6Al-4V form at strains well below the macroscopic yield strain and may serially propagate across grain boundaries, resulting in long-range localization that percolates through the microstructure. These connected, localized slip bands serve as potential sites for crack initiation. Although slip localization in Ti-6Al-4V is known to be influenced by various factors, an investigation of optimal microstructures that limit localization remains lacking. In this work, we develop a novel strategy that integrates an explicit slip band crystal plasticity technique, graph networks, and neural network models to identify Ti-6Al-4V microstructures that reduce the propensity for strain localization. Simulations are conducted on a dataset of 3D polycrystals, each represented as a graph to account for grain neighborhood and connectivity. The results are then used to train neural network surrogate models that accurately predict localization-based properties of a polycrystal, given its microstructure. These properties include the ratio of slip accumulated in the band to that in the matrix, fraction of total applied strain accommodated by slip bands, and spatial connectivity of slip bands throughout the microstructure. The initial dataset is enriched by synthetic data generated by the surrogate models, and a grid search optimization is subsequently performed to find optimal microstructures. Describing a 3D polycrystal with only a few features and a combination of graph and neural network models offer robustness compared to the alternative approaches without compromising accuracy. We show that while each material property is optimized through a unique microstructure solution, elongated grain shape emerges as a recurring feature among all optimal microstructures. This finding suggests that designing microstructures with elongated grains could potentially mitigate strain localization without compromising strength.

Ahmadikia, Behnam↗

DOE OSTI2020

Gen IV Education and Training Working Group Webinars’ Initiative

Collaboration and support among national laboratories, industry, universities, and research and development organizations are vital to not only maintain a skilled and competent nuclear workforce but also to avert the risk of human resource shortages. As stated in a recent IAEA paper [1], the world nuclear electrical generating capacity is projected to increase to 554 GW(e) by 2030 and up to 874 GW(e) by 2050 (Fig. 1). This represents a 42% increase over current levels by 2030 and a doubling of the current capacity by 2050. To promote Education and Training (E&T) on Gen IV reactor systems and other nuclear related topics of interest, the Gen IV Education and Training Working Group (ETWG) identifies and advertises training courses; engages collaboration with other international education and training organizations; delivers webinars dedicated to Gen IV systems; and maintains a modern social medium platform to exchange information and ideas on Gen IV R&D topics, as well as on related GIF education and training activities. At the end of June 2020, the GIF ETWG has produced, podcasted and posted forty-one webinars covering the six Gen IV systems and various subjects addressing e.g. the economics of the nuclear fuel cycle, sustainability aspects of Gen IV systems, nuclear fuels and materials challenges, the thorium fuel cycle, energy conversion systems, and lessons learned for knowledge management and preservation. This paper describes the development of these webinars from the initial concept to its full realization, with future webinars planned in 2021, addressing topics such as materials and fuels performance for advanced reactors, small modular reactor.

Paviet, Patricia D.↗

DOE OSTI2023

Solute chemistry for streams draining geomorphic features and varying land cover gradients in the East River watershed, Colorado

This dataset contains solute chemistry data and GPS coordinates for surface water samples collected in the East River watershed in the Elk and West Elk Ranges of Colorado from August 3rd through August 11th, 2022. Samples were collected from streams and groundwater seeps as part of a comprehensive analysis within the watershed of how different geomorphic features (such as landslides and rock glaciers) along with variations in land cover (such as the presence of vegetation) affect stream water quality in this Rocky Mountain headwater environment. This dataset includes concentrations of the following in a single csv file: fluoride, chloride, sulfate, nitrate, calcium, potassium, magnesium, sodium, silicon, and total organic carbon (TOC). All concentrations are reported in mg/L. The sulfate data in this version have been updated to account for an earlier ion chromatograph instrument method error whereby sulfate and bromide peaks overlapped in calibration solution samples, biasing calculated sulfate concentrations low by 30-50%. Sulfate data reported herein are from a re-run of the samples performed in December 2024 using a corrected instrument method. All samples were stored under refrigerated conditions and filtered on initial collection.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2021

Characterization of Embedded Sensors in Stainless Steel Test Articles and Design/Planning for MAGNET Testing

The nuclear industry is pursuing microreactors that can be factory assembled and deployed to remote regions for reliable power generation. One class of microreactors uses a monolithic metal core block coupled to heat pipes for heat rejection, which results in significant thermal stresses in the monolithic structures. This work describes the initial characterization and test plan for evaluating stainless steel test articles fabricated with embedded sensors for measuring heat pipe performance limits, as well as spatially distributed temperatures and strains during electrically heated thermal testing. The electrically heated testing will be performed in the non-nuclear Microreactor Agile Non-Nuclear Testbed and Single Primary Heat Extraction and Removal Emulator facilities located at Idaho National Laboratory. The goals of these tests are to (1) accurately monitor temperature and strain distributions that result from differential thermal expansion in the test articles and (2) quantify heat rejection limits of heat pipes as a function of operating temperature and working fluid during steady-state and transient operations. More generally, the ability to monitor component and system health during microreactor operation is attractive for providing a high sensor density to inform a limited number of microreactor operators to ultimately reduce operation and maintenance costs and move toward semi-autonomous operation. This report discusses the characterization of embedded thermocouples and fiber optic sensors in relevant test articles, including cylindrical pipes and hexagonal monolithic test articles for heat pipe-based reactors. The sensors were embedded by placing them in machined channels and then building up additional material by using ultrasonic additive manufacturing (UAM). UAM is a solid-state welding process that uses downward pressure and a lateral scrubbing motion to bond thin metal foils to a base material layer by layer. The ultrasonic welding process relies on the plastic deformation of the metal—as opposed to typical melting and solidification—to break oxide scales and bond the metal layers. The characterization of these embedded sensors included evaluating fiber optic signal attenuation, observing residual strain in the fibers, investigating microstructural and mechanical aspects, and demonstrating the sensors under various thermal loads and acoustic vibrations. Post-embedding characterization showed a fine grain structure (<1 μm) near the interfaces of the bonded foils as a result of severe deformation from the welding process. A large increase in hardness was observed at the foil interfaces and the fiber/matrix interface compared with the bulk matrix. Even when compared with the SS304 interfaces, the higher hardness observed around the embedded fiber suggests a higher degree of deformation due to the soft metal coating around the silica fiber core. The distributed fiber-optic temperature sensors and embedded thermocouples reliably measured temperature distributions during steady-state and transient thermal testing. The embedded fiber-optic sensors reliably measured strain during both transient and steady-state testing and properly identified resonant frequencies during acoustic testing.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2022

Regional Feedstock Partnership Biomass Quality Assessment Final Report

The United States (U.S.) Department of Energy (DOE) developed the Billion-Ton Vision to enable production of one-billion tons of sustainable, reliable biomass for the bioenergy industry by 2030 (Perlack et al., 2005). The Sun Grant Regional Feedstock Partnership (RFP) was organized to fill information gaps and validate biomass yield assumptions related to the Billion-Ton Study (Owens, 2018; Owens, Karlen, and Lacey, 2016). Along with the more than 130 scientific publications generated from these studies, yield and sustainability data from the RFP field trials not only validated the Billion-Ton estimates, but were critical in developing both the U.S. Billion-Ton Update report in 2011 and the 2016 Billion-Ton Report (DOE, 2011; 2016). The intention of this biomass quality assessment report is to build on these initial successes from the RFP field trials by focusing on variability in biomass quality data necessary to evaluate conversion performance. This report contains a summary of chemical quality results from samples collected as part of the RFP field trials. This report focuses on assessment of the impact of experimental agronomic designs on biomass properties followed by analyses of the impact of environmental and production variables on biomass properties. Datasets include species and other genetic variables, fertilizer treatments, harvest information, and yield, as well as other publicly available data such as precipitation, temperature, soil properties, and drought. The key outcomes from this chemical quality focused assessment have included: • Complete evaluation of the impacts of agronomic designs, genetics, and environmental conditions on chemical properties for Miscanthus, switchgrass, sorghum, energycane, mixed perennial grasses, and shrub willow short-rotation feedstocks • Over 30 peer review publications and technical reports focused on variability in quality data • Development of spatial and temporal environmental quality prediction maps for Miscanthus and switchgrass feedstocks allowing for comprehensive evaluation of variability in feedstock chemical quality across U.S. regions and over multiple harvest years

09 BIOMASS FUELS↗

DOE OSTI2022

Wet Waste Hydrothermal Liquefaction and Biocrude Upgrading to Hydrocarbon Fuels: 2021 State of Technology

Each year the U.S. Department of Energy Bioenergy Technologies Office (BETO) assesses progress in their research and development efforts toward sustainable production of renewable fuels (DOE 2016) through the annual state of technology (SOT) assessment. The SOT assessment evaluates the impact of the year’s research progress on the modeled minimum fuel selling price (MFSP) for selected biofuel conversion pathways and measures the current state of the technology relative to defined goal case projections. Supply chain sustainability analysis to track and guide research toward improved greenhouse gas (GHG) emissions, energy usage, water usage and other environmental metrics for the pathway is performed by Argonne National Laboratory (Cai et al. 2018, 2020). Technical and cost targets for a projected goal case set for the year 2022 were previously established for the wet waste hydrothermal liquefaction (HTL) and biocrude upgrading pathway and summarized in a design report (Snowden-Swan et al. 2017). Process performance advancements made for HTL and biocrude hydrotreating have resulted yearly reductions in the modeled MFSP relative to the initial SOT (2018) (Snowden-Swan et al. 2020, 2021). This report summarizes the research and associated techno-economic analysis (TEA) for the pathway 2021 SOT. Methods and economic assumptions for the nth plant analysis used for the TEA are consistent with the design report (Snowden-Swan et al. 2017), with the exception of updates in the modeled cost year (2016) and income tax rate (21%).

09 BIOMASS FUELS↗

DOE OSTI2022

Status Update on the Development of Transducers and Bonding Techniques for Enabling Acoustic Measurements of Damage in Microreactor Components

This report provides an overview of potential sensors and sensor-bonding techniques to enable the online acoustic interrogation of microreactor components and enhance structural health monitoring capabilities. The report focuses primarily on optical fiber–based acoustic sensors and describes initial experimental progress toward the deployment of these sensors for microreactor applications. The general approach is to monitor the resonant frequencies of microreactor components and search for evidence of structural defects that could indicate imminent failure. If properly identified, then the components could be repaired during the next reactor outage to prevent costly unplanned shutdowns. The ability to monitor the structural health of components could also reduce the need for time-consuming visual inspections and reduce staffing to improve microreactor economic viability. Increased sensor density is also one of the first steps to moving toward eventual semiautonomous operation. The expected microreactor conditions in which acoustic sensors must survive are characterized, including temperatures, neutron fluences, thermomechanical strains, and vibrational frequencies. Optical fiber–based acoustic sensors are identified as an attractive candidate for acoustic monitoring because of their high accuracy, immunity to electromagnetic interference, and resiliency in high-temperature, high-radiation environments. Optical fiber–based intrinsic sensors, such as type-II fiber-Bragg gratings and Fabry-Pérot Cavities (FPCs), are particularly attractive for a microreactor environment because of their high temperature stability, and FPCs also enable higher frequency interrogation with a lower sensitivity to radiation-induced drift. This report describes multiple interrogation systems, but the best interrogation system for a given situation will depend on the specific microreactor application, including the desired acoustic vibrational amplitudes, modes, and resonant frequencies. Initial experiments included fabricating three FPCs, tack-welding these FPCs to stainless-steel pipes or rods and performing room-temperature acoustic sensing tests to capture the vibrational frequency content. Peaks were identified in the measured frequency spectra and compared with the theoretical fundamental frequencies obtained from Euler-Bernoulli beam theory. Two of the three FPCs measured vibrational frequencies that generally matched those obtained from theory. Future work will include similar testing on pipes or other microreactor components with intentional flaws to evaluate the ability to determine changes in resonant frequencies. Finally, these tests will be repeated at high temperatures, potentially with an applied thermomechanical stress, to include environmental conditions similar to those for a microreactor application.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2023

RCT Continuing Training: Radiological Emergency Response

Objectives: 1) List the revised initial response and supplemental actions while responding to a major injury inside of a radiological area; 2) List the initial response and supplemental actions while responding to a minor injury inside of a radiological area; 3) List the initial response and supplemental actions for responding to a Continuous Air Monitoring (CAM) alarm; 4) List the initial response and supplemental actions for responding to a radioactive spill; 5) List the initial response and supplemental actions of responding to an Area Radiation Monitor (ARM) alarm; 6) List the initial response and supplemental actions of an Electronic Personal Dosimeter (EPD) dose and dose rate alarm; 7) List the initial response and supplemental actions of responding to a Stationary Contamination Monitor (SCM) alarm; 8) Identify the methods to perform personnel decontamination.

61 RADIATION PROTECTION AND DOSIMETRY↗

DOE OSTI2023

Coupling Thermal-Hydraulics with Reactor Pressure Vessel Fracture Models

Because of the importance of maintaining the integrity of the reactor pressure vessel (RPV) in light-water reactors, significant effort has been devoted over the last several decades to understand the potential failure mechanisms, characterize how material properties evolve due to environmental conditions, and develop tools to assess the probability of fracture in aged RPVs during potential transient events. One important aspect of this problem that has not yet been fully addressed is the effects of nonuniform cooling on the RPV inner wall due to the way low-temperature water injected into the primary coolant system is distributed within the RPV during potential loss-of-coolant accident transients. Colder temperatures are expected in the regions near the inlets, causing a “cold-plume” effect. Rapid cooling of the RPV wall increases the likelihood of fracture initiation, and localized cooling due to cold-plume effects could potentially exacerbate this problem. The Grizzly code can perform a three-dimensional simulation of the RPV thermomechanical response as well as the probabilistic assessment of fracture for a population of pre-existing flaws, which is necessary to account for spatial variations in coolant temperature. This report documents a first effort to couple Grizzly RPV fracture models with computational fluid dynamics models performed using the Cardinal code, which allows for a realistic representation of the temperature distribution. This report demonstrates this coupling approach on two test cases: a simplified proof-of-concept scenario and a realistic small-break loss-of-coolant accident scenario. In both cases, the effects of the spatially varying temperature are evident; although, because the small-break loss-of-coolant accident scenario was far from challenging the RPV’s margins, it is still inconclusive how important cold-plume effects are in realistic accident scenarios. However, this effort represents an important step toward performing realistic analyses to determine to what extent spatially nonuniform cooling might affect RPV integrity under more aggressive accident scenarios.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2024

Updated ASME design correlations and qualification plan for powder bed fusion 316H stainless steel

This report provides an update on the Advanced Materials and Manufacturing Technologies (AMMT) program effort to qualify Laser-Powder Bed Fusion (L-PBF) 316H stainless steel for use with the ASME Boiler & Pressure Vessel Code Section III, Division 5 rules. The report summarizes progress in testing and characterizing L-PBF material at elevated temperatures by providing preliminary design data for L-PBF 316H and by comparing the elevated temperature performance of the L-PBF material to wrought and conventional fusion welded 316H. The report then updates the initial AMMT qualification plan for L-PBF 316H, originally developed in 2023, to update the accelerated qualification strategy adopted in that plan to account for the new high temperature test data. The report also explores a few methods for further accelerating the qualification process using machine learning techniques to supplement the more conventional, empirical analysis methods typically used by ASME to correlate and extrapolate time-dependent material test data.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Zero-Power Analog Optical Processing

The motivation behind this research is the growing challenge of handling the massive amounts of data generated by modern imaging systems. Conventional digital image processing techniques are struggling to keep pace with the demands of high-resolution and high-speed imaging systems for remote sensing due to their high-power consumption and data storage requirements. We present a novel approach based on analog photonics to address this challenge. The proposed system utilizes a silicon-photonics-based image encoder positioned after image formation and initial optical-to-electrical conversion. The photonic encoder compresses image data using a passive disordered photonic structure to perform kernel-type random projections of the raw data. The compressed data is then processed by a back-end neural network, which reconstructs the original image with high fidelity (structural similarity exceeding 90%). Our proposed approach has the potential to compress images with ~ 1000X lower power consumption compared to digital approaches with data rates exceeding 1 terapixel/second.

97 MATHEMATICS AND COMPUTING↗