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All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Functionally graded magnetic materials: a perspective to advance charged particle optics through compositional engineering

Additive manufacturing has ushered in a new paradigm of bottom-up materials-by-design of spatially non-uniform materials. Functionally graded materials have locally tailored compositions to provide optimized global properties and performance. In this letter, we propose an opportunity for the application of graded magnetic materials as lens elements for charged particle optics. A Hiperco50/Hymu80 (FeCo-2 V/Fe-80Ni-5Mo) graded magnetic alloy was successfully additively manufactured via Laser Directed Energy Deposition with spatially varying magnetic properties. The compositional gradient is then applied using computational simulations to demonstrate how a tailored material can enhance the magnetic performance of a critical, image-forming component of a transmission electron microscope.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Micromechanical Surrogate Machine Learning Model for Creep Deformation Modeling

Process variability during the manufacture of gas turbine engine hot section components can significantly affect the material’s resulting microstructure. In casting, for instance, geometric variation within a component (thin sections versus thick sections, radial location) influences cooling rates and the resulting grain size. The high temperature creep response is known to be sensitive to grain size owing to a diffusional creep mechanism which occurs more readily along grain boundaries. Microstructural variation correspondingly drives mechanical behavior which propagates into component scale performance uncertainty. These factors are essential when planning inspection, maintenance, and repair strategies within a reliability framework. These benefits provide opportunities to increase overall energy efficiency through refined margins. Critically, there is an opportunity to bolster existing data-driven reliability models using physics-driven process-structure-property relations. Here we present recent work establishing a framework for evaluating the probabilistic creep performance of high-temperature materials. A novel microstructure-sensitive crystal plasticity finite element model is established that captures both grain boundary and crystallographic deformation effects. The computationally expensive physics model is calibrated using a statistical approach and this high-fidelity model is subsequently used to train a computationally efficient machine learning surrogate model. The surrogate model is essential for sampling a large ensemble of simulated structure-property pair results. The ensemble data are then mined to extract salient trends to be incorporated into a microstructure-sensitive reliability model. The proposed approach represents a novel way to capture microstructure-sensitive trends from physics-based models within a modern reliability framework.

Fernandez-Zelaia, Patxi [ORNL]↗
DOE OSTI2021

Underlying simplicity of 5f unoccupied electronic structure

Using a simple empirical model based upon the bremsstrahlung isochromat spectroscopy of elemental Th, it is possible to explain the recent high energy resolution fluorescence detection measurements of UF 4 (n = 2) and UCd 11 (n = 3) as well as the new inverse photoelectron spectroscopy of Pu 2 O 3 (n = 5), where n is the 5f occupation number. Furthermore, a critical issue in this analysis is the assumption that the Th 5f states are essentially empty, which will be confirmed both experimentally and computationally. Thus, for 5f systems, this simple model provides a unified and consistent picture of 5f unoccupied density of states in simple, localized systems, as the 5f occupation varies in the early part of the series, for n = 0, 2, 3, and 5.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Nonlinear analog processing with anisotropic nonlinear films

Digital signal processing is the cornerstone of several modern-day technologies, yet in multiple applications it faces critical bottlenecks related to memory and speed constraints. Thanks to recent advances in metasurface design and fabrication, light-based analog computing has emerged as a viable option to partially replace or augment digital approaches. Several light-based analog computing functionalities have been demonstrated using patterned flat optical elements, with great opportunities for integration in compact nanophotonic systems. So far, however, the available operations have been restricted to the linear regime, limiting the impact of this technology to a compactification of Fourier optics systems. In this paper, we introduce nonlinear operations to the field of metasurface-based analog optical processing, demonstrating that nonlinear optical phenomena, combined with nonlocality in flat optics, can be leveraged to synthesize kernels beyond linear Fourier optics, paving the way to a broad range of new opportunities. As a practical demonstration, we report the experimental synthesis of a class of nonlinear operations that can be used to realize broadband, polarization-selective analog-domain edge detection.

analog image processing↗
DOE OSTI2021

Theory-guided Design of Refractory MPEAs for High-Temperature, Harsh-Service Conditions

Focusing on novel materials for harsh-service environments (oxidation, corrosion, and load), durability, higher operational temperature, and direct impact on power-generation technology, the goal was, using a quantitative theory-guided design approach integrated with high-throughput synthesis and characterization for validation, to accelerate by 50% the development of high temperature, refractory-based multi-principal element alloys (MPEAs) materials platforms (with co-designed oxidation-resistant, self-healing coatings) that demonstrate phase-stable operation with desired properties at 10-20% higher temperatures in oxidizing environments over state-ofthe- art systems (like Ni-stainless steels, i.e., Haynes 282 – used in critical gas turbine applications, and refractory TZM, i.e., molybdenum-rich Mo99.4-Ti0.5-Zr0.08-C0.02 in wt%). Notably, refractory MPEAs may achieve higher operational temperatures with superior creep strength and offer 50-100% larger thermal conductivity (140-170 W/m-K) than Ni-based systems, potentially eliminating active cooling, reducing system weight, complexity, and cost. Achieving this goal addresses DOE material challenges in energy generation and efficiency (higher-temperature operation), reduced lifecycle energy (waste-heat recovery), and accelerating materials development in support of AMO’s Strategic Plan and QTR goals. DOE’s Advanced Manufacturing Office (AMO) goal of reducing industrial energy intensity and GHG emissions is addressed by development of coated refractory MPEAs exhibiting 20%+ higher operational temperature (direct increase of Carnot efficiency), higher melting temperatures (better phase stability), superior creep strength (better lifetime with creep rate lower by factor of 10), larger (50-100%) thermal conductivity (improved cooling without active cooling), reduced complexity (single-phase alloys), self-healing coating (reliable oxidation-resistance) and cost.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Improving qubit coherence time through detailed materials analysis

This study investigates the defects, imperfections, and variations in superconducting Nb thin films deposited on sapphire substrates. Two samples, W114 and W118, were fabricated using DC Magnetron Sputtering and Electron Cyclotron Resonance (ECR), respectively. Each sample was analyzed at five distinct spots to compare elemental homogeneity and thickness variations. Scanning Electron Microscopy (SEM) was employed to examine surface morphology, while Energy Dispersive X-ray Spectroscopy (EDS) and X-ray Photoelectron Spectroscopy (XPS) provided elemental and chemical state analyses. SEM revealed distinct structures in W114 and a uniform surface in W118. EDS showed higher aluminum and oxygen signals in W118, indicating a thicker film. XPS detected a higher Nb₂O₅ signal in W118, attributed to a thicker oxygen layer. These findings highlight the critical role of precise material characterization in advancing quantum computing technologies.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2026

Thermomechanical analysis and modeling of a high-temperature light trapping planar cavity solar receiver

The development of durable particle-based high-temperature solar receivers is critical for advancing concentrating solar-thermal (CST) technologies to enable high-efficiency power generation and industrial process heat. Here, this study presents a computational framework to evaluate the thermomechanical performance of a proposed enclosed light-trapping planar cavity receiver designed for particle-based thermal energy systems. The receiver incorporates absorptive cavities and fluidized particle-bed channels to enhance heat capture and reduce thermal losses. Finite element analysis (FEA) is employed to assess stress, strain, and creep-fatigue behavior under concentrated solar flux using realistic thermal boundary conditions derived from coupled system models and experimental assembly parameters. The analysis investigates the influence of particle-to-wall heat transfer coefficients (HTC) ranging from 800 to 1800 W/m 2 .K on the thermomechanical response of six candidate high-temperature alloys: Alloy 740H, Alloy 282, Alloy 617, 316H, Alloy 230, and 800H. Results show that increasing HTC reduces thermal gradients, leading to lower stresses and strains and extended minimum predicted creep life. While all materials satisfy fatigue life requirements under the investigated conditions, significant differences in creep resistance are observed. Alloy 740H consistently exhibits the longest minimum predicted creep life and the most favorable durability margins, followed by Alloy 282, with the remaining materials showing reduced creep resistance under identical loading. The reported creep lives are conservative lower-bound estimates intended for comparative material evaluation. This framework highlights the critical roles of material selection and geometry optimization in improving mechanical durability and reliability of solar-thermal receivers, forming a foundation for future experimental validation and design optimization.

14 SOLAR ENERGY↗
DOE OSTI2023

Exploring numerical blow-up phenomena for the Keller–Segel–Navier–Stokes equations

The Keller–Segel–Navier–Stokes system governs chemotaxis in liquid environments. This system is to be solved for the organism and chemoattractant densities and for the fluid velocity and pressure. It is known that if the total initial organism density mass is below 2π there exist globally defined generalised solutions, but what is less understood is whether there are blow-up solutions beyond such a threshold and its optimality. Motivated by this issue, a numerical blow-up scenario is investigated. Approximate solutions computed via a stabilised finite element method founded on a shock capturing technique are such that they satisfy a priori bounds as well as lower and L 1 (Ω) bounds for the organism and chemoattractant densities. In particular, these latter properties are essential in detecting numerical blow-up configurations, since the non-satisfaction of these two requirements might trigger numerical oscillations leading to non-realistic finite-time collapses into persistent Dirac-type measures. Our findings show that the existence threshold value 2π encountered for the organism density mass may not be optimal and hence it is conjectured that the critical threshold value 4π may be inherited from the fluid-free Keller–Segel equations. Additionally it is observed that the formation of singular points can be neglected if the fluid flow is intensified.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

IACMI Project 4.7: Pultruded Textile Carbon Fiber for Spar Caps (Final Report)

The primary objective of this project was to demonstrate the potential to significantly reduce the cost of wind turbine blades with carbon fiber reinforced polymer (CFRP) structure. Applicability of textile carbon fibers (TCF) were evaluated for use in pultruded spar cap (SC) elements as a path to cost reduction for utility scale wind turbine blades. In earlier work for the Department of Energy (DOE) Wind Energy Technologies Office (WETO), a collaboration of Sandia National Laboratory (SNL), Oak Ridge National Laboratory (ORNL), and Montana State University has demonstrated potential for pultruded TCF to compete with infused fiberglass and commercially available carbon fiber pultruded sections for spar cap construction. In the design cases evaluated, the TCF sections fared well when compared on cost per unit composite stiffness and cost per unit composite compressive strength for those designs [1]. Both stiffness and compressive strength tend to be key factors in the design of blade composite Spar Cap which carry the bulk of the blade structural loads in bending. Spar Cap design tends to distribute largely symmetric tensile and compressive stresses to opposite sides of the spar structure, but since carbon fiber composite compressive strength is typically 20-50% lower than tensile strength, the compressive loading reaches failure levels well before the tensile loading. Stiffness is critical in containing the large tip deflection in high wind loading situations. However, materials and process development were very limited in the earlier study and the work in this project was expanded to make the comparative information more representative of what will be required in order to make further inroads towards implementation. Similar to that study, this project team confirmed that the primary materials of interest for pultruded spar cap elements should be thermoset (TS) resins reinforced by carbon fibers, utilizing as high a percentage of TCF as practical to benchmark cost and performance against commercial carbon fibers. To make the closest comparison possible and eliminate specific test article size, resin selection, and equipment/operational nuance effects, the team planned to pultrude sections with 100% commercially available carbon fiber (Panex 35 carbon fiber from Zoltek) as well as samples utilizing high fractions of TCF. The resin system chosen was based on formulations recommended by large wind industry supplier Hexion and consisted of Hexion resin RSL-4597, curing agent CCA-138, and internal mold release additive 117, along with common kaolin filler ASP400P from BASF. As commonly deployed in spar cap configurations, the team had a mold built to pultrude a rectangular spar cap element of 100mm width and 3mm thickness. The extremely limited number of samples produced for the earlier study were produced with a “generic” epoxy utilized for a variety of applications by the pultruder contracted to produce test articles for demonstration purposes. More importantly, those samples were produced at a fiber fraction only slightly over 50%. Based on feedback from our industrial advisory team for that project and strongly recommended by this project team, the consensus is that it is highly desirable to obtain fiber fractions of 65-68% for significant penetration in wind blade spar cap. Although this requirement has yet to be exhaustively confirmed in readily available information, this was established as a project goal and informally decided we needed to exceed 60% fiber fraction to gain serious industry consideration. Previous TCF pultrusion trials have been challenged by the lack of robust TCF packages, resulting in non-uniform tension across and between tows, as well as excess labor and waste for removal of interleaved paper. The non-uniform tension and associated intermingling of tows in textile acrylic fiber tows and associated difficulties created from broken filaments in carbon fiber conversion inhibit the ordered packing necessary to enhance fiber fraction elevation. (These “cross-overs” are not considered undesirable for textile applications and there is some sense that they might be advantageous for those applications). In addition to work that is ongoing at the acrylic fiber manufacturers to improve their formats, The Institute of Advanced Composites Manufacturing Innovation (IACMI) Project 6.12 (report PA16-0349-6.12-01) [2] has developed and demonstrated a more robust packaging and creeling approach that at least partially addresses these issues, thus improving control of the TCF feed into the pultrusion unit. It was hoped that these and other improvements currently being implemented would allow us to achieve fiber fractions at least approaching these fiber fraction targets. During this project, sections utilizing 100% commercially available carbon fiber reinforcement were produced as a baseline, as well as sections reinforced with about 94% TCF and the balance being commercially available fiber for comparison. The most important finding was that similar to results reported in the earlier WETO-funded project and results from tests of TCF reported at IACMI meetings, this work demonstrated that sections pultruded with TCF in an epoxy resin frequently utilized in actual spar cap production had stiffness and compressive strengths largely comparable to similar sections pultruded with a commercially available carbon fiber also frequently utilized in the wind industry. Although the amount of that data is limited, some of the tensile strength results were actually closer than would have been expected based on fiber strength results provided by the TCF and commercial fiber producers. The actual test data are reported and discussed in detail in Section 5. The pultruded sections dominated by TCF reinforcement were approximately 8-10% lower in fiber fraction than for the sections produced using commercial fiber alone, making direct comparison difficult. The COVID-19 project has provided significant insight into the current state-of-the-art with various TCF product forms. The data obtained in this project will guide the planned improvements at the precursor level, especially in attaining uniform tensioning and payout to facilitate enhanced fiber fractions and overall processability of the TCF composites. The project team is providing guidance to stakeholders concerning the attributes, needs, and potential demand for TCF in wind blade spar caps. Results achieved in this project are consistent with findings in the related work cited [1] and support this guidance and the high potential for this product type. TCF precursor-producing partners continue to express interest in enhancing their product forms and the team looks forward to working with these improved materials as they become available.

42 ENGINEERING↗
DOE OSTI2022

Development of a Direct Neutral Density Diagnostic for Fusion Edge Plasmas

As magnetically confined plasmas progress towards ignition and long pulse experiments, measurement and control of the neutral density in the plasma edge has become a critical issue for stability, formation of transport barriers, and fueling. Recent experiments by our research group have demonstrated that is possible to use two-photon absorption laser induced fluorescence (TA-LIF) to directly measure the density of neutral hydrogen in helicon sources and in the HIT-SI3 spheromak. While those experiments validated key elements of a diagnostic system that would enable similar measurements in tokamak plasmas, they did not fully address the issue of performance optimization in the presence of intense background light at the fluorescence wavelength and they also identified a number of other issues that must be resolved before successful TALIF neutral density measurements in a tokamak are likely to be achieved. Additional specific concerns raised during design reviews with the leadership of the DIII-D tokamak facility included: the minimum detection threshold for this TALIF diagnostic (currently ~ 5 x 10 15 m -3 ) and the rate at which neutral density measurements could be obtained. Improving the system performance to reduce the minimum detection threshold and demonstrating a faster rate of density determination are required to advance this diagnostic to the level where it could be considered for implementation on a major tokamak facility in the USA. The key issues that will be addressed through additional technological development are: validation of a new, chromatic aberration-free, xenon calibration scheme; increasing the output power of the laser; and suppression of background emission at the fluorescence wavelength through optimization of the collection optics and gating of the photomultiplier detector with a goal of obtaining a minimum detection threshold of 5 x 10 14 m -3 . Another key technological development, so far only tested in helicon source experiments, is the validation of Doppler-free TALIF as a means of obtaining higher speed, calibrated, neutral density measurements in tokamak-like conditions at the full cadence of the pulsed TALIF laser. In this work, we propose to complete these technological advancements through installation and testing of our prototype TALIF system on the proto-MPEX experiment at Oak Ridge National Laboratory (ORNL). The proto-MPEX facility will provide plasma conditions similar to the edge plasma of a major tokamak experiment but with pulse lengths and pulse repetition rates ideally suited for extensive development of a TALIF neutral density diagnostic. Measurement of the absolute neutral density in the edge of a magnetically confined plasma is necessary for plasma density control; calculation of charge-exchange power losses; control of plasma-wall interactions; determination of the braking of plasma flow; determination of the fuel mixture in deuterium-tritium plasma; and understanding the dynamics of the divertor region in the plasma edge. In terms of potential impact on the worldwide fusion program, we note that in burning plasma experiments, such as ITER, a 100 mJ/pulse Doppler-free TALIF diagnostic should be capable of directly measuring the deuterium/tritium (D/T) isotope ratio in the outer 0.5 to 1.0 m of the plasma radius. The D/T ratio is a critically important parameter for the control and optimization of burning plasmas. Therefore, development of the diagnostic system proposed here is also relevant to long-term US participation in diagnostic development for large tokamaks.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Discrete element modeling of granular hopper flow of irregular-shaped deformable particles

Many natural and engineered granular materials have relatively deformable particles. Besides particle size and shape, particle deformability is another salient factor that significantly impacts the material’s flow behavior. Here, in this work, the flow of irregular-shaped deformable particles in a wedge-shaped hopper is investigated using discrete element simulations. A bonded-sphere model is developed to simultaneously capture irregular particle shapes and particle-wise deformations (e.g., compression, deflection, and distortion). Quantitative analysis of the effects of irregular shapes and particle deformations shows that the increase in particle stiffness tends to increase initial packing porosity and decrease the flow rate in the hopper. Rigid particles tend to have clogging issues, whereas deformable particles have less chance to, indicating particle deformation reduces the critical bridging width in the hopper flow. Detailed analysis of stress fields is also conducted to provide insights into the mechanism of particle flow and clogging. Stresses and discharge rates calculated from numerical simulations are compared and show good agreement with Walker’s theory and the extended Beverloo formula. Simulations with various particle shape combinations are also performed and show that the initial packing porosity decreases with an increasing percentage of fibers while the discharge rate has a complex dependency on particle shapes.

09 BIOMASS FUELS↗
DOE OSTI2024

On plasticity-enhanced interfacial toughness in bonded joints

Here, the performance and reliability of many structures and components depend on the integrity of interfaces between dissimilar materials. Interfacial toughness Γ is the key material parameter that characterizes resistance to interfacial crack growth, and Γ is known to depend on many factors including temperature. For example, previous work showed that the toughness of an epoxy/aluminum interface decreased 40 % as the test temperature was increased from -60 °C to room temperature (RT). Interfacial integrity at elevated temperatures is of considerable practical importance. Recent measurements show that instead of continuing to decrease with increasing temperature, Γ increases when test temperature is above RT. Cohesive zone finite element calculations of an adhesively bonded, asymmetric double cantilever beam specimen of the type used to measure Γ suggest that this increase in toughness may be a result of R-curve behavior generated by plasticity-enhanced toughening during stable subcritical crack growth with interfacial toughness defined as the critical steady-state limit value. In these calculations, which used an elastic-perfectly plastic epoxy model with a temperature-dependent yield strength, the plasticity-enhanced increase in Γ above its intrinsic value Γ o depended on the ratio of interfacial strength σ* to the yield strength σyb of the bond material. There is a nonlinear relationship between Γ/Γ o and σ*/σ yb with the value Γ/Γ o increasing rapidly above a threshold value of σ*/σ yb . The predicted increase in toughness can be significant. For example, there is nearly a factor of two predicted increase in Γ/Γ o during micrometer-scale crack-growth when σ*/σ yb = 2 (a reasonable choice for σ*/σ yb ). Furthermore, contrary to other reported results, plasticity-enhanced toughening can occur prior to crack advance as the cohesive zone forms and the peak stress at the tip of the original crack tip translates to the tip of the fully formed cohesive zone. These results suggest that plasticity-enhanced toughening should be considered when modeling interfaces at elevated temperatures.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Colossal oxygen vacancy formation at a fluorite-bixbyite interface

Oxygen vacancies in complex oxides are indispensable for information and energy technologies. There are several means to create oxygen vacancies in bulk materials. However, the use of ionic interfaces to create oxygen vacancies has not been fully explored. As such, we report an oxide nanobrush architecture designed to create high-density interfacial oxygen vacancies. An atomically well-defined (111) heterointerface between the fluorite CeO 2 and the bixbyite Y 2 O 3 is found to induce a charge modulation between Y 3+ and Ce 4+ ions enabled by the chemical valence mismatch between the two elements. Local structure and chemical analyses, along with theoretical calculations, suggest that more than 10% of oxygen atoms are spontaneously removed without deteriorating the lattice structure. Our fluorite–bixbyite nanobrush provides an excellent platform for the rational design of interfacial oxide architectures to precisely create, control, and transport oxygen vacancies critical for developing ionotronic and memristive devices for advanced energy and neuromorphic computing technologies.

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

Fast calculation of the tokamak vertical instability

There has been recent interest in fast calculations of the tokamak axisymmetric vertical instability for real time feedback control purposes. It is shown that the maximum eigenvalue for the basic rigid version of this stability problem can be obtained by finding the positive root to a simple scalar function. This function can be generalized to include plasma mass and has complexity linear in the number of conductive elements. The formulation is based on standard matrix decompositions of the fixed-geometry part of the eigenproblem. The calculation bottleneck is the summary of mutual inductances from the reconstructed equilibrium current density. The with-mass spectrum can be made fully real-valued by the addition of a critical amount of damping with negligible effect on the vertical growth rate. Furthermore, the calculation has been implemented in the plasma control system at the DIII-D tokamak and used in experiments.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Shield Design for 50 kW Three-Phase Wireless Charging System

In this paper, magnetic field emissions (MFE) from a 50 kW bipolar coil-based three-phase wireless charging system (WCS) is investigated. Then, a shield design is proposed to suppress the MFE below the safety limit identified by the International Commission of Non-Ionized Radiation Protection (ICNIRP) guidelines. Bipolar coil-based three-phase (3φ) WCSs provide extremely high power-density; therefore, the 3φ WCSs are highly promising for high-power fast-wireless-charging of the electric vehicles. For the high-power EV application, it is a critical challenge to design a shield to suppress the MFE below the safety limit. The traditional aluminum shield is found ineffective for the bipolar 3φ-WCS. The proposed shield is designed with high-permeability magnetic material, i.e. ferrite, nanocrystalline material, etc. The proposed shield is simulated in finite element analysis (FEA) and the FEA results show that the proposed magnetic shield effectively suppresses the magnetic field emission below the ICNIRP limit. The generalized design of the proposed shield can be used for even higher power bipolar coil based WCSs.

Mohammad, Mostak↗
DOE OSTI2021

Development of Precipitation-Strengthened Al 0.8 NbTiVM (M = Co, Ni) Light-Weight Refractory High-Entropy Alloys

Single-phase solid-solution refractory high-entropy alloys (RHEAs) have been receiving significant attention due to their excellent mechanical properties and phase stability at elevated temperatures. Recently, many studies have been reported regarding the precipitation-enhanced alloy design strategy to further improve the mechanical properties of RHEAs at elevated temperatures. In this study, we attempted to develop precipitation-hardened light-weight RHEAs via addition of Ni or Co into Al 0.8 NbTiV HEA. The added elements were selected due to their smaller atomic radius and larger mixing enthalpy, which is known to stimulate the formation of precipitates. The addition of the Ni or Co leads to the formation of the sigma precipitates with homogeneous distribution. The formation and homogeneous distribution of sigma particles plays a critical role in improvement of yield strength. Furthermore, the Al 0.8 NbTiVM 0.2 (M = Co, Ni) HEAs show excellent specific yield strength compared to single-phase AlNbTiV and NbTiVZr RHEA alloys and conventional Ni-based superalloy (Inconel 718) at elevated temperatures.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Nonthermal Ionization of Kilonova Ejecta: Observable Impacts

The characteristic rapid rise and decline at optical wavelengths of a kilonova is the product of the low ejecta mass (≲0.05 M ⊙ ) and high ejecta velocity (≳0.1c). We show that, even at very early times (≲2 days), regions of ejecta fall below critical density and temperature thresholds at which nonlocal thermodynamic equilibrium (NLTE) effects become important. Here, we present an approximate method for calculating the ionization state of the ejecta that accounts for the NLTE impact of high-energy electrons produced in the beta decay of freshly synthesized r-process elements. We find that incorporating ionization from high-energy electrons produces an “inverted” and “blended” ionization structure, where the most highly ionized species are located in the fastest moving homologous ejecta, and multiple ionization states coexist. In radiation transport calculations, the higher degree of ionization reduces line blanketing in optical bands, leading to improved agreement with the light-curve properties of AT 2017gfo, such as the duration, decay rates, brightness, and colors. Our quasi-NLTE implementation helps to alleviate tensions in kilonova modeling: for high-velocity (∼0.3 c) ejecta components, our models require less mass for a given peak brightness in optical bands, by as much as a factor of 3; our models can explain the presence of observed features associated to Sr II, W III, Se III, and Te III under conditions where LTE models would predict only neutral species; and we naturally predict the coexistence of species like Sr II and Ce III without the need for fine-tuning of the ejecta properties.

High energy astrophysics↗
DOE OSTI2024

Radiation-Induced Plutonium Redox Chemistry

Plutonium plays a key role in global actinide research and nuclear fuel cycle technologies, and yet, our fundamental understanding of its inherent radiation-induced chemical behavior is limited. These radiation-induced processes cannot simply be switched off, as they are as fundamentally inherent to plutonium as the impact of relativistic effects on its f-electrons. In less chemically complex actinide systems, such as aqueous solutions of neptunium and americium, , radiolysis products play a significant role in the redox cycling of their oxidation states. However, plutonium's multiple, coexisting, and chemically active oxidation states, which comprise of bare ions and dioxo cations, provide additional redox pathways that complicate radiation-induced processes. Oxidation state control is critical for the manipulation of plutonium, especially in used nuclear fuel reprocessing technologies, where oxidation specific states are successfully extracted, and others rejected. Consequently, mechanistically understanding the behavior of plutonium’s multiple oxidation states in the presence of intense ionizing radiation fields is essential for predicting the behavior of this element under multiple conditions that support the development and innovation of nuclear fuel cycle technologies. Here, we present recent advances in our understanding of plutonium radiation chemistry, including the first-ever multiscale model for predicting gamma radiation-induced plutonium redox chemistry, and new chemical kinetics for the reaction of plutonium and its complexes of tributyl phosphate (TBP), N,N-di-(2-ethylhexyl)butyramide (DEHBA), and N,N-di-(2-ethylhexyl)isobutyramide (DEHiBA) with transients radiolysis products, a measured using electron pulse radiolysis.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗