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All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Dynamic fracture of glass fiber-reinforced ductile polymer matrix composites and loading rate effect

Here, the dynamic fracture of S-2 glass fiber-reinforced polymer matrix composites (FRPMCs) was investigated in this study. The matrix ductility was improved by a recently developed network topology modification technique via mixing partially reacted substructures (mPRS). The composite material was manufactured and characterized by micro-CT scanning and scanning electron microscopy (SEM). Dynamic single-edge notched bending (d-SENB) experiments were performed on the composites by using a modified split-Hopkinson pressure bar. Each specimen’s fracture process was visualized by ultrafast X-ray imaging. Such in-situ radiography enabled identifying the damage initiation below 50-micron scale and inspecting its propagation through the internal structures of opaque composites, thereby accurately quantifying the composites’ mechanical properties. Furthermore, the identical d-SENB experiments were designed and the digital image correlation (DIC) was employed to monitor the stress wave propagation on the composite specimens. The force and deflection measurements were modified and correlated to the physical damage processes. Besides, quasi-static SENB experiments were conducted to identify the loading rate effects on the composites’ fracture behaviors. The force and deflection history, bending stiffness, energy dissipation, and fracture toughness at different loading rates were quantified and compared. Finally, post-fracture analysis by micro-CT scanning and SEM provided physical observations on the variation of the fracture morphology by different loading rates.

42 ENGINEERING↗
DOE OSTI2024

Impacts of Control, Penetration, and Distribution of Embedded Storage Network in Bulk Power System

The current shift in generation mix from fossil fuel plants towards variable and intermittent renewable energy sources is poised to create a future grid with reduced physical inertia and mismatch between generation and demand. Embedded storage, which is a concept of a coordinated network of storage units sited at the interface between the transmission and distribution system, is proposed as a mechanism to provide a buffer between generation and demand. This paper proposes an automated framework to model and integrate embedded storage in large-scale power systems with industry-grade grid-following (GFL) and grid-forming (GFM) control technologies. More importantly, the developed framework is used to explore the impacts of embedded storage control, penetration, location, and capacity in providing fast frequency response to the grid under contingency events such as generator trips and faults. The framework and study are conducted using the transient-stability simulation tool PSS/E and a realistic model of the Puerto Rico grid as a chosen test system. The simulation results show that GFL and GFM embedded storage, distributed throughout the system, with sufficient penetration and capacity, can effectively improve primary frequency response of the system under the studied contingency events.

Battery Energy Storage, embedded storage, grid-for↗
DOE OSTI2022

Search for Higgs bosons decaying into new spin-0 or spin-1 particles in four-lepton final states with the ATLAS detector with 139 fb -1 of pp collision data at $\sqrt{s}$ = 13 TeV

Searches are conducted for new spin-0 or spin-1 bosons using events where a Higgs boson with mass 125 GeV decays into four leptons (ℓ = e, μ). This decay is presumed to occur via an intermediate state which contains two on-shell, promptly decaying bosons: H → XX/ZX → 4ℓ, where the new boson X has a mass between 1 and 60 GeV. The search uses pp collision data collected with the ATLAS detector at the LHC with an integrated luminosity of 139 fb -1 at a centre-of-mass energy $\sqrt{s}$ = 13 TeV. The data are found to be consistent with Standard Model expectations. Limits are set on fiducial cross sections and on the branching ratio of the Higgs boson to decay into XX/ZX, improving those from previous publications by a factor between two and four. Limits are also set on mixing parameters relevant in extensions of the Standard Model containing a dark sector where X is interpreted to be a dark boson.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

A Measurement of the Eta Meson Radiative Decay Width via the Primakoff Effect

The ? meson is an interesting tool to study fundamental symmetries in Quantum Chromodynamics (QCD). In particular, its radiative decay width, ? p? Ñ ??q, is an important quantity that can be predicted in the framework of Chiral Perturbation Theory. A precision measurement of this quantity would provide critical inputs to understanding the mixing of the ? and ?1 mesons and extracting constants with wide-ranging applications in low-energy QCD. This decay width has been measured in the past using two different experimental techniques. The more popular technique utilized e`e´ collisions to produce ? mesons through electromagnetic interactions. Today, the Particle Data Group (PDG) averages the results of five such experiments to obtain their currently-accepted value of the decay width as: 0.515?0.018 keV. However the first measurement of this quantity was obtained from a fixed-target experiment that measured the cross section for photoproduction of ? mesons on a nuclear target via the Primakoff effect. Their result of 0.324?0.046 keV shows strong tension with the average of the collider measurements, motivating a new, high precision measurement using the Primakoff method. For this purpose, the PrimEx-eta experiment was conducted in Hall D of the Thomas Jefferson National Accelerator Facility (Jefferson Lab or JLab). The data is currently being analyzed to measure the differential cross section for the photoproduction of ? mesons on a liquid, 4He target. Preliminary results obtained from the analysis of the first phase of the PrimEx-eta experiment show reasonable agreement with the currently-accepted PDG value of the radiative decay width. However, as will be discussed, there are many challenges to this precision measurement which must be studied before any results can be finalized and compared with previous measurements. In parallel to the ? decay width measurement, the PrimEx-eta experiment measured the total cross section for the fundamental, Quantum Electrodynamics (QED) process of Compton scattering from the atomic electrons inside the target. The results obtained from this measurement are in strong agreement with the next-to-leading order QED calculations, and the total combined uncertainties are below 3% for incident photon energies between 7-10 GeV. In addition to providing the first precision measurement of the total Compton scattering cross section within this beam energy range, this measurement verifies the capability of the PrimEx-eta experimental setup to perform absolute cross section measurements at forward angles, and serves as a reference process for the calibration of systematic uncertainties.

Smith, Andrew↗
DOE OSTI2024

The Role of Low-Carbon Fuels and Carbon Capture in Decarbonizing the U.S. Clinker Manufacturing for Cement Production: CO2 Emissions Reduction Potentials

Low-carbon fuels, feedstocks, and energy sources can play a vital role in the decarbonization of clinker production in cement manufacturing. Fuel switching with renewable natural gas, green hydrogen, and biomass can provide a low-carbon energy source for the high-temperature process heat during the pyroprocessing steps of clinker production. However, up to 60% of CO2 emissions from clinker production are attributable to process-related CO2 emissions, which will need the simultaneous implementation of other decarbonization technologies, such as carbon capture. To evaluate the potential of fuel switching and carbon capture technologies in decarbonizing the cement industry, a study of the facility-level CO2 emissions is necessary. This study evaluates the potential for using a single low-carbon fuel as an energy source in clinker production for cement manufacturing compared to conventional clinker production (which uses a range of fuel mixes). In addition, conventional carbon capture (operated with natural gas-based steam for solvent regeneration) and electrified carbon capture configurations were designed and assessed for net-zero emission targets. Carbon emissions reductions with and without biogenic emissions credits were analyzed to ascertain their impact on the overall carbon accounting. Results show that carbon emissions intensity of cement can vary from 571 to 784 kgCO2eq/metric ton of cement without carbon capture and from 166.33 to 438.66 kgCO2eq/metric ton of cement with carbon capture. We find that when biogenic carbon credits are considered, cement production with a sustainably grown biomass as fuel source coupled with conventional carbon capture can lead to a net-negative emission cement (−271 kgCO2eq/metric ton of cement), outperforming an electrified capture design (35 kgCO2eq/metric ton of cement). The carbon accounting for the Scope 1, 2, and biogenic emissions conducted in this study is aimed at helping researchers and industry partners in the cement and concrete sector make an informed decision on the choice of fuel and decarbonization strategy to adopt.

42 ENGINEERING↗
DOE OSTI2026

Species-specific acoustic responses by bats to ultrasonic stimuli used for reducing bat-wind turbine interactions

An unintended consequence of wind energy generation is bat fatalities caused by wind turbine blade strikes. One potential approach to reduce collision risk is to use ultrasound to create an uncomfortable or disorienting airspace around wind turbine blades. Ultrasonic deterrents (UDs) have produced mixed results in experimental field studies at commercial wind energy facilities, with effectiveness varying by species and location. It is possible that some species can alter their normal echolocation characteristics to counter the signal of UDs. Our broad objective was to maximize the effectiveness of a UD by comparing changes in echolocation characteristics during three UD frequency emissions among species, between seasons, and between sex. We hypothesized that UD emissions with frequencies most similar to each species’ echolocation characteristics would be more likely to alter the bats’ echolocation, and bat responses would vary between seasons and sex for each species. We released wild-captured bats into a 60 m × 10 m × 4.4 m (length × width × height) flight cage located in San Marcos, Texas, USA, from July to October 2020 and March to May 2021 and monitored echolocation frequencies with ultrasonic microphones. We conducted trials on Brazilian free-tailed bats ( Tadarida brasiliensis ; n = 54), cave myotis ( Myotis velifer ; n = 44), red bats ( Lasiurus blossevilli , Lasiurus borealis ; n = 41), evening bats ( Nycticeius humeralis ; n = 32), and tricolored bats ( Perimyotis subflavus ; n = 8). We found that species with high-frequency echolocation calls altered their echolocation signatures more commonly during high-frequency UD emissions, whereas low-frequency bats altered their echolocation signatures more commonly during low-frequency UD emissions. Additionally, echolocation responses varied between seasons and sexes for several species. Variations in responses may be dependent on species migratory status, differences in mating behavior and mating season, hormonal differences between sexes and seasons, and/or constraints on echolocation adaptability. Our results offer insights into the variable effectiveness of UDs at reducing bat fatalities at wind turbines and provide information for potential adjustments to UDs for improved success.

17 WIND ENERGY↗
DOE OSTI2020

Identifying recharge processes into a vast “fossil” aquifer based on dynamic groundwater 81 Kr age evolution

Water in deep aquifers in arid regions is often considered to be "fossil" when modern recharge rates are negligible relative to the reservoir capacity. Over the past five decades, the Nubian Sandstone Aquifer (NSA) in the arid region of the Sinai Peninsula (Egypt) and the Negev Desert (Israel) has been considered to contain fossil water based on 14 C dating, which revealed 14 C ages of about 30 kyr over most of the aquifer. However, this relatively homogeneous age distribution contradicts the expected increase in groundwater age in the direction of decreasing piezometric head along the flow trajectories. Here, dating results with the longer-lived 81 Kr radioisotope (t 1/2 = 229 ± 11 kyr) are presented, highlighting a wide age range of 40 kyr to 630 kyr in the confined sections of the aquifer, all with very low 14 C activity (<1 pmC). Elevated 81Kr and 14 C activities were only observed within or close to the system's recharge areas. These findings support a new perception of groundwater replenishment during different epochs from the early mid- Pleistocene to the Holocene. By tracking the downstream age evolution, rejuvenation was identified in places where the confinement had been breached. At other locations, the existence of an older groundwater body contributing to the aquifer was detected by means of strongly depleted 81 Kr activity. High spatial heterogeneity in groundwater ages close to the discharge zone of the system is attributed to pronounced age stratification with depth. Calculated ages in the more isolated sections of the system were used to assess regional flow velocity, hydraulic conductivity, and their agreement with present recharge rates. We conclude that regional aquifers in which low 14 C activity suggests homogeneous ancient groundwater age should be reevaluated with 81Kr. With an effective age range beyond one million years, this may enable the restoration of recharge history and provide crucial information for the management of groundwater resources.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Development and Characterization of Densified Biomass-plastic Blend for Entrained Flow Gasification (Final Technical Report)

Supported by the U.S. DOE NETL Award DE-FE0032043, this project was a collaborative effort. Project participants included the University of Kentucky Institute for Decarbonization and Energy Advancement (UK IDEA), Biosystems and Agricultural Engineering department (UK BAE), and Wabash Valley Resources, LLC. The goal of this final technical project report is to comprehensively summarize the work conducted on project DE-FE0032043. In accordance with the Statement of Project Objectives (SOPO), the University of Kentucky (UK) (Project Prime Recipient) has developed and studied a biomass/plastic fuel with a hydrophobic surface area less than 10 m 2 /m 3 that is suitable for oxygen-blown entrained flow gasification with slurry feed. The project involved the utilization of an existing thermogravimetric analysis (TGA)-mass spectrometer (MS), 1.5” drop tube furnace, 1 ton per day (TPD) coal gasifier, and high-pressure extruder operated at UK. The pilot-scale production of blended material was done at the Polymers Technology Center in Charlotte, North Carolina. Parametric testing and solid fuel blend slurry performance validation was completed using the UK entrained flow gasifier with multiple opposed burners to narrow the major near-term technical gaps that impede gasification of biomass and carbonaceous mixed wastes such as plastics in order to achieve net-negative CO 2 emissions. Project results validated the UK approach to address the major technical challenges on the biomass/plastic pretreatment and gasification. Previously, this has been limited in application to fluidized-type or moving bed-type gasifiers due to the high-water uptake of porous biomass containing hydroxyl groups during the conventional slurry preparation, resulting in a highly viscous, un-pumpable slurry. The biomass pretreatment with plastic developed for this project demonstrates advantages in cost and flexibility, which include: 1) the development of a blended solid fuel slurry with 55-60 wt% solids and comparable heating value to 100% coal-based water slurry; 2) the collection of gasification kinetic data and identification of preliminary operating conditions by performing thermogravimetric analysis, gasification experiments by using a 1.5” drop tube furnace; and finally 3) the demonstrated gasification of the blended solid fuel in the UK entrained flow gasifier with a long-lasting stable solid fuel blend slurry, dataset detailing operating conditions, and characterization of slag phase formation and solidification. The lab-scale data and experience obtained during this project encourages the development of technologies and commercial approaches to enable a hydrogen-based energy economy while achieving net-negative CO 2 emissions through gasification of coal, biomass, and carbonaceous mixed wastes such as plastics.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2020

Analysis of Exposure during Transportation of Waste to the Nevada National Security Site (NNSS) - 20445

Safety is a priority for the U.S. Department of Energy (DOE) Environmental Management (EM) Nevada Program. This commitment to safety is integrated into requirements and work procedures at DOE sites across the U.S. that generate low-level radioactive waste, mixed low-level radioactive waste, and classified waste that is transported to the Nevada National Security Site (NNSS) for permanent disposal. Generators of this waste are responsible for ensuring it is packaged and transported in a safe and compliant manner. These generators and their contracted commercial carriers must comply with U.S. Department of Transportation (DOT) regulations; the Nevada National Security Site Waste Acceptance Criteria (NNSSWAC); and other applicable federal, state, and local regulations and requirements. This includes packaging and shipping the waste to meet DOT regulatory radiation dose limits to ensure public safety during transportation. NNSS waste generators have a solid safety record for complying with these stringent regulations as demonstrated by the fact that no shipments exceeding DOT dose rate limits were received at the NNSS Area 5 Radioactive Waste Management Complex (RWMC) during FY 2014 through FY 2018. A 2005 study conducted by the Desert Research Institute validated shipments to the NNSS comply with DOT radiation dose limits. In response to recent Nevada stakeholder requests for an updated study, an analysis was conducted to verify and provide evidence that the public continues to be safe from exposure to radioactive waste shipment to the NNSS. Radiation exposure from radioactive waste shipments in transit to the NNSS was evaluated. Three studies were performed: 1. Confirm compliance of waste shipments to the DOT radiation limits using dose rate surveys taken at the generator site and at the disposal site. 2. Estimate the dose to the public from waste shipments using the dosimetry results for disposal site personnel by comparing time of exposure for various individuals/scenarios. 3. Estimate the truck driver dose using the receipt dose rate surveys and time of exposure, and from dosimetry results. Study 1 confirmed compliance with the DOT dose rate limits for a sample of waste shipments (123 of 1,038) received during fiscal year (FY) 2017. Study 2 showed that the average annual radiation equivalent dose for disposal site personnel during FY 2017 was approximately 6.7% [0.415 mSv (41.5 millirem)] of the annual average dose that a person living in the U.S. receives from all sources [6.2 mSv (620 mrem)]. Maximum dose to a member of the public, a person resting/sleeping in an adjacent truck at a rest area to a waste shipment, was 0.0166 mSv (1.66 mrem), which is less than the dose received from a person taking a round trip from the east coast to the west coast of the continental U.S. on an airplane [0.07 mSv (7 mrem) per round trip]. Study 3 showed that the truck driver who made the most shipments of radioactive waste to the NNSS, who drove the most hours (estimated time of exposure 2,520 hours), during FY 2017 had a total dose of 0.15 mSv (15 mrem), which was obtained from their personal dosimeter. The annual dose recorded for disposal site personnel, the dose estimates for the public, and the truck driver dose were all a small percentage of the average radiation dose a person receives from all sources (e.g., background and medical radiation). At these levels, risk should only be described qualitatively. Radiation exposure from radioactive waste shipments to the NNSS were shown to be compliant with the DOT dose rate limits, safe, and very low (i.e., within background levels). (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2020

The effect of loading direction on the fracture behaviors of cortical bone at a dynamic loading rate

Here, the dynamic cracking processes in porcine cortical bone were visualized in real-time using the high-speed synchrotron X-ray phase-contrast imaging (PCI) technique in three osteon orientations: in-plane transverse, out-of-plane transverse and in-plane longitudinal. The dynamic flexural loading applied on the pre-notched bone specimens was introduced by a modified Kolsky compression bar. High-speed X-ray images of the entire loading events were documented with a high-speed camera. Three-dimensional X-ray micro-computed tomography was conducted to examine the intact microstructures and obtain the basic material properties of the bone material used for mechanical characterizations. The onset location, where crack initiated, and the subsequent direction, along which the incipient crack propagated, were measured quantitatively using the high-speed X-ray images and the latter was found dependent on the osteon direction significantly. The crack propagation velocities were dependent on crack extension over the entire crack path significantly for all the three directions while the initial velocity for in-plane longitudinal direction was lower than the other two directions. Straight-through crack paths were observed for in-plane longitudinal specimens while the cracks were deflected and twisted in the in-plane transverse direction. For out-of-plane transverse direction, the cracks follow paths with tortuosity fall in between the other two directions, showing a mixed mode of fractures of the former two extreme cases. The toughening mechanisms, visualized by the high-speed X-ray images, and the corresponding fracture toughness, evaluated in terms of fracture initiation toughness and crack growth resistance curve (R-curve), were also found significantly different among the three osteon directions, suggesting an overall transition from brittle to ductile-like fracture behaviors at the dynamic displacement rate (5.4 m/s) as the osteon orientation varies from in-plane longitudinal to out-of-plane transverse, and to in-plane transverse eventually.

42 ENGINEERING↗
DOE OSTI2020

Influence of Hydrogen and Oxygen on the Structure and Properties of Sputtered Magnesium Zirconium Oxynitride Thin Films

Nitride materials with mixed ionic and covalent bonding character and resulting good charge transport properties are attractive for optoelectronic devices. Recently, Mg-based ternary nitride materials were found to have large dielectric constants and high absorption coefficients with bandgaps appropriate for photovoltaic applications. However, their degenerate carrier concentrations still hinder their possible applications in solar cells and related optoelectronic devices. Therefore, further understanding and engineering of the parameters controlling the material properties of these ternary nitrides is highly desirable. In this paper we report that the structural, optical and electrical properties of magnesium zirconium oxynitride (MZNO) thin films synthesized by combinatorial sputtering with a wide range of cation compositions can be affected by incorporation of oxygen and hydrogen. Excess oxygen improved the crystallinity of MZNO thin films whereas hydrogen attracted oxygen and formed Mg-rich oxide layers at the grain boundaries which in turn reduced the conductivity. On the other hand, optical properties are more sensitive to the composition – both cation and anion ratios – rather than the presence of hydrogen. Compared to cation-stoichiometric MZNO (10 19 –10 20 cm -3 ), substantial reduction of carrier concentration down to ~10 14 cm -3 was achieved under Mg-rich conditions by supplying hydrogen during growth. Photoluminescence measurements showed that the films prepared with hydrogen were optoelectronically active. Overall, this study demonstrates that the material properties of MZN thin films can be significantly influenced by incorporation of oxygen and hydrogen.

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

Characterization of the Benefit of APS Flash Coatings in Improving TBC Lifetime

The addition of an air plasma sprayed (APS) “flash” layer on top of a high velocity oxygen fuel (HVOF) bond coating has been shown to extend the lifetime of thermal barrier coatings. A series of furnace cycle tests (FCTs) has been conducted at 1100 °C in air + 10% H 2 O to study the benefit of flash coatings on rod and disk alloy 247 specimens and provide a better mechanistic understanding of their benefit. Flash coatings of NiCoCrAlY and NiCoCrAlYHfSi both improved the FCT lifetime of rod specimens tested in 100-h cycles and disk specimens tested in 1-h cycles. In 1-h cycles, the NiCoCrAlY flash coating significantly outperformed an HVOF-only NiCoCrAlYHfSi bond coating and a NiCoCrAlYHfSi flash coating. Both flash coatings increased the bond coating roughness compared to HVOF. During exposure, the flash layer formed an intermixed alumina-metal layer that appeared to inhibit crack formation. Using a time series of observations, the lower Y + Hf content in the Y-only flash coating appeared to reduce Al consumption. The HVOF layer acted as a source of Al for the adjacent mixed zone. A second series of specimens included a fully APS bond coating where oxide had penetrated through the entire coating to the substrate after only 100, 1-h cycles and lifetime was similar to an HVOF-only bond coating. The inner HVOF layer with the outer APS flash coating prevented this complete penetration from occurring.

Pint, Bruce↗
DOE OSTI2025

Sensitivity of the Shallow‐To‐Deep Convective Transition to Moisture and Wind Shear in the Amazon

Deep convection is the primary influence on weather and climate in tropical regions. However, understanding and simulating the shallow‐to‐deep (STD) convective transition has long been challenging. Here, we conduct high‐resolution numerical simulations to assess the environmental controls on the evolution of isolated convection in the Amazon during the wet season. The large‐scale forcing derived through a constrained variational analysis approach for the GoAmazon2014/5 Experiment is used in the simulations. Through sensitivity experiments, we examine the relative importance of moisture and wind shear in controlling the shallow‐to‐deep convective transition for isolated convective events. Convection exhibits the greatest sensitivity to humidity within the lowest 1.5 km, where a 4 mm reduction in column water vapor nearly suppresses ice water formation on deep convective days. In contrast, a reduction in column water vapor in the free troposphere by a factor of two or more is necessary to produce a comparable impact on convection. Increasing low‐level wind speed from 6 to 9 m s -1 enhances afternoon deep convection, raising the cloud ice mixing ratio by approximately 25%. Conversely, upper‐level wind shear reveals the weakest correlation with daytime convection in our simulations. Our results help characterize the role of moisture and wind shear on the STD transition and our understanding of the underlying mechanisms.

environmental controls↗
DOE OSTI2025

Cooling Design and Thermal Analysis for Thermal Shields of a Cryocooler-Cooled Superconducting ECR Ion Source MARS-D Magnet

Here, a demonstrative NbTi based Mixed Axial and Radial field System (MARS-D) is being developed for a next-Generation Electron Cyclotron Resonance Ion Source (ECRIS) at Lawrence Berkeley National Laboratory (LBL), which employs a novel closed-loop coil design scheme that more efficiently utilizes conductor fields and extend the application of NbTi for high frequency (up to 45 GHz) ECR operation. The NbTi MARS-D magnet consists of a single hexagonally shaped closed-loop coil and a set of auxiliary solenoids. A cryostat for cooling the MARS-D magnet is under design at LBL. The MARS-D magnet working around 4.2 K will be bath-cooled in liquid helium using multiple two-stage cryocoolers. An intermediate temperature thermal radiation shield is adopted to reduce the heat leakage imposed on 4.2 K coil cold mass from room temperature. The thermal shield is conduction-cooled by the first-stage cold heads of four two-stage cryocoolers and the cold head of a single-stage cryocooler shared with nine binary leads. The temperature in the area of the shield that warm ends of HTS leads are mounted on is expected no higher than 60 K, which is limited by maximum allowable working temperature of HTS leads. The paper presents thermal analysis on the thermal radiation shield including heat loads and effects of eddy current induced during quench on its material selection.

ECRIS↗
DOE OSTI2021

The Role of Water and Hydroxyl Groups in the Structures of Stetindite and Coffinite, MSiO 4 (M = Ce, U)

Orthosilicates adopt the zircon structure types ( I 4 1 /amd ), consisting of isolated SiO 4 tetrahedra joined by A-site metal cations, such as Ce and U. They are of significant interest in the fields of geochemistry, mineralogy, nuclear waste form development, and material science. Stetindite (CeSiO 4 ) and coffinite (USiO 4 ) can be formed under hydrothermal conditions despite both being thermodynamically metastable. Water has been hypothesized to play a significant role in stabilizing and forming these orthosilicate phases, though little experimental evidence exists. To understand the effects of hydration or hydroxylation on these orthosilicates, in situ high-temperature synchrotron and laboratory-based X-ray diffraction was conducted from 25 to ~850 °C. Stetindite maintains its I 4 1 /amd symmetry with increasing temperature but exhibits a discontinuous expansion along the a- axis during heating, presumably due to the removal of water confined in the [001] channels, which shrink against thermal expansion along the a -axis. Furthermore, additional in situ high-temperature Raman and Fourier transform infrared spectroscopy also confirmed the presence of the confined water. Coffinite was also found to expand nonlinearly up to 600 °C and then thermally decompose into a mixture of UO 2 and SiO 2 . A combination of dehydration and dehydroxylation is proposed for explaining the thermal behavior of coffinite synthesized hydrothermally. Additionally, we investigated high-temperature structures of two coffinite-thorite solid solutions, uranothorite (U x Th 1– x SiO 4 ), which displayed complex variations in composition during heating that was attributed to the negative enthalpy of mixing. Lastly, for the first time, the coefficients of thermal expansion of CeSiO 4 , USiO 4 , U 0.46 Th 0.54 SiO 4 , and U 0.9 Th 0.1 SiO 4 were determined to be α V = 14.49 × 10 –6 , 14.29 × 10 –6 , 17.21 × 10 –6 , and 17.23 × 10 –6 °C –1 , respectively.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Shock compression of silver to 300 GPa: Wave profile measurements and melting transition

Recent in-situ x-ray diffraction (XRD) measurements on laser-shock compressed Ag foils demonstrated a face-centered-cubic to body-centered-cubic transformation at ~150 GPa and melting between 172 and 197 GPa [Phys. Rev. Lett. 124, 235701 (2020)]. As a complement to the XRD work, we conducted plate impact experiments to obtain shock velocity and wave profile measurements on thicker Ag samples shock-compressed to peak stresses between 30 and 300 GPa. The shock velocity–particle velocity results were fitted very well by a linear relation over the entire stress range, providing an accurate determination of the Ag Hugoniot (locus of the stress-volume states achieved under shock compression). For peak stresses below 187 GPa and above 210 GPa—corresponding to the solid and liquid phases, respectively—the wave profiles show clean single waves. No wave profile features related to the fcc-bcc transformation at ~150 GPa were observed, implying minimal volume change for the transformation. For stresses between 187 and 210 GPa, an initial jump was followed by a time-dependent increase in the particle velocity (20–80 ns risetime) to the peak state—corresponding to the solid-liquid mixed phase response. Unlike the solid and liquid response, the mixed-phase response cannot be readily analyzed analytically. Instead, numerical simulations incorporating an accurate multiphase equation of state for Ag—not currently available—are required to analyze the wave profiles measured at 187–210 GPa stresses. Furthermore, the present work shows the potential for using wave profile measurements to examine the melting transition under shock compression.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Application of the Redlich-Kister expansion for estimating the density of molten fluoride psuedo-ternary salt systems of nuclear industry interest

The development of next-generation molten salt reactors relies on accurate knowledge of the thermophysical properties of the candidate coolant and fueled molten salts. These thermophysical properties include density, viscosity, thermal conductivity, and heat capacity. Because of difficulties in measuring thermophysical properties of molten salts, there are many gaps in the current state of thermophysical property knowledge of these salts, particularly those that contain actinides or beryllium. Therefore, leveraging modeling techniques to estimate unknown molten salt thermophysical properties and guide future experimental measurements has high value for the nuclear industry. Here, the densities of molten fluoride pseudo-ternary salt systems, which are of interest to the nuclear industry, were estimated using Redlich-Kister expansion and Muggianu interpolation techniques. The pseudo-ternary systems considered for estimation in this study were NaF-LiF-ZrF 4 , LiF-BeF 2 -ZrF 4 , LiF-BeF 2 -ThF 4 , NaF-LiF-BeF 2 , NaF-KF-BeF 2 , NaF-ZrF 4 -UF 4 , and NaF-BeF 2 -UF 4 . This Redlich-Kister estimation approach accounts for nonideal mixing behavior based on pseudo-binary subsystem interaction parameters determined from experimentally measured pseudo-binary system density data sets. The Redlich-Kister estimation was compared with the method of additive molar volumes, which assumes ideal mixing. Additionally, the Redlich-Kister approach was used to determine previously unknown binary and ternary interaction parameters based on experimentally measured density data sets for select pseudo-ternary salt systems. The results of this study show improvement in density estimation using the Redlich-Kister approach for all systems considered compared with estimation by additive molar volumes. Furthermore, this analysis allowed for the estimation of nonideal density behavior in experimentally unstudied ZrF 4 -UF 4 and BeF 2 -UF 4 , as well as the quantification of ternary interaction in NaF-LiF-ZrF 4 , NaF-BeF 2 -UF 4 , and NaF-ZrF 4 -UF 4 .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Structural Heterogeneity in Medium-Entropy AgMnSbPbTe 4 for Glassy Thermal Transport and High Thermoelectric Performance

Medium-entropy semiconductors represent a unique category of entropy-engineered materials. They possess a considerable level of randomness in atomic mixing, although this is not sufficient to conclusively achieve single-phase structure stabilization, in contrast to high-entropy materials. This introduces strong competition between the formation of different phases, which can potentially lead to structural heterogeneity. Here, in this work, we uncover endotaxial nanoprecipitates in the microscopically identified homogeneous medium-entropy semiconductor AgMnSbPbTe 4 . These nanoprecipitates initially crystallize in a cubic phase $(Fm\bar{3}m)$ within kinetically stabilized AgMnSbPbTe 4 , subsequently evolving into a thermodynamically stable monoclinic phase $(P2_1/c)$ during thermal annealing while maintaining an endotaxial relationship with the matrix lattice. This nanophase segregation and the resultant lattice mismatch at interfaces introduce strain fluctuations up to 5% at intervals of 20 nm across the entire microstructure. Within the matrix phase, atomic displacement of up to 23 pm was observed. This structural heterogeneity results in glass-like thermal transport behavior, achieving an ultralow lattice thermal conductivity κ L = 0.312 Wm –1 K –1 at 800 K, which is in accordance with the amorphous limit predicted by the Cahill model. The synergy of band convergence effect and well-maintained carrier mobility leads to a maximum ZT of 1.72 at 800 K and an average ZT avg of 1.02 over the temperature range of 300–825 K. This study highlights that the underexplored structural heterogeneity in medium-entropy semiconductors can potentially yield beneficial phenomena, such as the phonon-glass electron-crystal transport behavior in this case, which holds promise for advancing thermoelectric applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗