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At least 1,189 records · Page 66

Ion beam etching dependence of spin-orbit torque memory devices with switching current densities reduced by Hf interlayers

We report on the fabrication of nanoscale, three-terminal in-plane spin–orbit torque switching devices with low switching current densities. Critical parameters in the fabrication process, including the ion beam etching angle and time, were optimized to avoid fabrication defects and improve device yield. Measurements of the magnetic field and current-induced switching behavior of the tunnel junctions demonstrate a sensitivity to the nanopillar aspect ratio, which dictates the nanopillars’ anisotropy and thermal stability. Additionally, we show that the current density required for switching can be reduced and the device thermal stability increased by inserting Hf interlayers into the heterostructure. Micromagnetic simulations are generally consistent with the experimentally observed switching behavior, suggesting an increase in the interfacial perpendicular anisotropy at the CoFeB/MgO interface and the reduction in the Dzyaloshinskii–Moriya interaction at the W/CoFeB interface by the Hf interlayers.

36 MATERIALS SCIENCE↗

Etched Silicon Planar CRL Optics for the High-Energy X-ray Diffraction Beamlines 11-ID-B and 11-ID-C at the APS

We report the focusing of high-energy X-rays is most commonly achieved by commercially available compound refractive lenses (CRL), which are added together in larger structures. There is a need for high-energy X-ray beamlines to enable focusing in only one dimension down to a few micrometers to study layered materials and thin films. High-energy X-rays above 50 keV require often 100 lenses or more, therefore it is more efficient to etch the complete arrays of lenses into a monolithic substrate like a silicon wafer. Custom lens arrays were fabricated for the high-energy x-ray beamlines 11-ID-B, and 11-ID-C at the Argonne National Laboratory. The fabrication required tuning parameters of the Bosch process to optimize the etching of deep vertical sidewalls at a reasonable speed without overheating. The beamline 11-ID-B is equipped with lens arrays of 85-110 lenses for 59 keV and 190-250 lenses for 87 keV photon energy, focusing the beam vertically below 5.0 µm at the sample positions between 1600 mm to 2100 mm. 11-ID-C has received arrays of 435 lenses that focus 106 keV X-rays to a vertical height of 2.0 µm at the sample position. In both cases, the flux density gain in the focal spot is larger than a factor of 20, relative to using slits to cut the beam size. The lens setup is permanently installed and can be moved in and out of the beam during the experiment without further alignment. The lenses have enabled operando diffraction studies on interfaces in batteries and the development of pair distribution function (PDF) analysis using grazing incidence geometry.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Study of Oxygen Diffusion in Reduced LiNbO{sub 3} Crystals

Using the method of impedance spectroscopy and optical density measurements, the diffusion of oxygen in single crystals of lithium niobate of the congruent composition after the reductive thermochemical processing is studied. The parameters describing the diffusion of oxygen in the temperature range 493–693 K are established.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

The Kinetics of the Liquid Phase Nucleation in a Stretched FCC Crystal: A Molecular Dynamics Simulation

The kinetics of a spontaneous formation of liquid phase in a stretched (superheated) Lennard-Jones fcc crystal is studied. Molecular dynamics experiments are used to determine the main parameters of the nucleation process: nucleation frequency J, diffusion coefficient of nuclei D{sub *}, nonequilibrium Zel’dovich factor Z, and critical nucleus size R{sub *}. The calculations are performed at negative pressures from the endpoint of the melting line and at positive pressures that are higher by a factor of eight than the critical pressure. The simulation results are compared to the classical homogeneous nucleation theory. It is found that the theory qualitatively correctly reproduces the dynamics of developing the process. The theory and the simulation demonstrate good quantitative agreement for the transition rate of the liquid phase nucleus through the critical size, but there is large difference in the numbers of critical nuclei in the unit volume of the metastable phase. In the case of significant superheatings and negative pressures, the contribution of the energy of elastic stresses to the moving force of the phase transformation is small and it can be neglected in a first approximation. The mismatch between the theory and the simulation results can be eliminated taking that the surface free energy of a curved “crystal–liquid droplet” interface is smaller than that of a plane interface by 30–35%.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Analytical Model for Atomic-Layer Deposition of Thin Films on the Walls of Cylindrical Holes with a Relatively High Aspect Ratio

A theoretical model that predicts the thickness of a film grown on the walls of high-aspect-ratio cylindrical hole using the atomic-layer deposition is proposed. The model can be used to calculate the critical time of precursor supply needed for conformal coating of the walls. An analytical model is derived to estimate the minimum time of precursor supply versus parameters of the technological process.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Direction-optimizing Label Propagation Framework for Structure Detection in Graphs: Design, Implementation, and Experimental Analysis

Label Propagation is not only a well-known machine learning algorithm for classification but also an effective method for discovering communities and connected components in networks. We propose a new Direction-optimizing Label Propagation Algorithm (DOLPA) framework that enhances the performance of the standard Label Propagation Algorithm (LPA), increases its scalability, and extends its versatility and application scope. As a central feature, the DOLPA framework relies on the use of frontiers and alternates between label push and label pull operations to attain high performance. It is formulated in such a way that the same basic algorithm can be used for finding communities or connected components in graphs by only changing the objective function used. Additionally, DOLPA has parameters for tuning the processing order of vertices in a graph to reduce the number of edges visited and improve the quality of solution obtained. We present the design and implementation of the enhanced algorithm as well as our shared-memory parallelization of it using OpenMP. We also present an extensive experimental evaluation of our implementations using the LFR benchmark and real-world networks drawn from various domains. Compared with an implementation of LPA for community detection available in a widely used network analysis software, we achieve at most five times the F-Score while maintaining similar runtime for graphs with overlapping communities. We also compare DOLPA against an implementation of the Louvain method for community detection using the same LFR-graphs and show that DOLPA achieves about three times the F-Score at just 10% of the runtime. For connected component decomposition, our algorithm achieves orders of magnitude speedups over the basic LP-based algorithm on large-diameter graphs, up to 13.2× speedup over the Shiloach-Vishkin algorithm, and up to 1.6× speedup over Afforest on an Intel Xeon processor using 40 threads.

97 MATHEMATICS AND COMPUTING↗

PV DMFA [SWR-21-105]

The Photovoltaic Dynamic Material Flow Assessment (PV DMFA) model (also referred to here as “The model”) is a computational framework written in Python based on utility-scale PV electricity generation to quantify time-series stocks and flows of PV materials primarily in crystalline silicon PV technologies. The model evaluates cradle-to-cradle life cycle of utility-scale solar PV systems in the United States in the period 2000-2100. PV DMFA serves as a sustainability analysis tool to assess the impacts of different material circularity practices (i.e., reduce, reuse/refurbish, remanufacture, and recycle), PV module design shifts and sensitivity of material processing and technology related parameters to material installations, waste creation and raw material depletion in PV material supply chains. This tool enables advanced planning for future material needs and informs sustainable pathways for PV material management in the circular economy. This tool could be helpful to a wide range of stakeholders; Particularly, researchers and manufacturers looking for technoeconomic and/or environmental life cycle analysis (LCA) feedback for renewable energy (RE) systems.

Khalifa, SherifA.↗

Development of prechamber enabled mixing-controlled combustion strategy for ultra-low methane emissions from lean burn natural gas engines

This numerical study explores the optimization of Prechamber Enabled Mixing-Controlled Combustion (PC-MCC) using natural gas in heavy-duty engines, aiming to enhance combustion efficiency to minimize methane slip and NOx emissions. The approach involves a prechamber ignition system, distinct from conventional spark ignition (SI) systems, to initiate combustion of direct injected natural gas. By leveraging the robust ignition characteristics of the prechamber, the PC-MCC method demonstrates significant potential in achieving efficient combustion akin to diesel engines but with lower greenhouse gas emissions. The research evaluates the effects of various geometric and operational parameters on the combustion process and emissions, including prechamber volume, nozzle diameter, direct injector (DI) geometry, and engine operating strategies. Computational Fluid Dynamics (CFD) simulations are utilized, focusing on a heavy-duty, single-cylinder engine modeled after the Caterpillar C9.3B engine. Key findings indicate that a prechamber volume of 3 cc, coupled with a nozzle diameter of 2.75 mm for two prechamber holes, strikes an optimal balance between combustion efficiency and emissions reduction. This configuration ensures robust combustion across a range of operating conditions while maintaining methane slip within targeted limits. Further investigation into DI geometry shows the significance of the injector umbrella angle and nozzle diameter in shaping the fuel-air mixing and combustion dynamics. An umbrella angle of 130° and a nozzle diameter of 300 microns are identified as optimal, promoting rapid and efficient combustion with minimized methane and NOx emissions. The study also investigates the impact of injection timing and pressure, highlighting their roles in controlling combustion timing and influencing emissions levels. Advanced injection timing is found to be crucial in achieving the desired low methane slip, whereas retarded injection timing assists to reduce NOx emissions while having a slight increase in methane emissions. Operating strategies incorporating various levels of Exhaust Gas Recirculation (EGR) are assessed for their effectiveness in further reducing emissions. The research demonstrates that a judicious combination of internal hot EGR and careful calibration of DI pressure and SOI timing can achieve significant reductions in NOx emissions while keeping methane slip under control. Specifically, an internal EGR level of 15%–25%, combined with DI pressures of 200–300 bar and injection timings at or after top dead center, is recommended. These findings contribute valuable insights into the development of advanced combustion techniques for natural gas engines, offering a viable pathway to reduce methane slip without compromising engine efficiency or performance. The PC-MCC system presents a promising solution for the future of heavy-duty natural gas engine technology to reduce methane emissions.

Nsaif, Osama↗

Soil and groundwater environmental sensor data, Wax Lake Delta, Louisiana, March 2023 - March 2024

This study evaluates how environmental parameters that integrate biogeochemical processes vary with water table fluctuations in the freshwater Wax Lake Delta (WLD) in Louisiana, U.S.A. This data package contains seven *.csv files and one Excel file that compiles all the data from the individual .csv files. This dataset reports high frequency (15-min) observations of water level, soil redox potential, specific conductance, and pH made for one year along elevation transects located on the older, proximal (OT) and younger, distal (YT) ends of a deltaic island. Water depth relative to the ground surface (cm; HOBO U20L-04; error ± 0.4 cm), water pH and temperature (HOBO MX2501), and specific conductance and temperature (HOBO U24-001) sensors were installed in March 2023. Water depth was corrected for barometric pressure recorded by a separate logger secured to a platform above the highest water level. Soil redox probes (SWAP ORP-40-4-B) were also installed in March 2023. Each probe had four Pt sensors (2 mm width) placed at 10 cm, 20 cm, 30 cm, and 40 cm below the ground surface. Redox data were referenced to an external Ag0/AgCl (3M KCl) reference probe placed in saturated ground and recorded on CR1000X dataloggers (Campbell Scientific) powered by solar panels. A second reference probe was positioned near the primary reference probe for backup and data correction. The tops of the soil redox probes and soil moisture probes were flush with the soil surface so that sensors are reported at their indicated depths below ground surface. Here, we report data collected between 15 March 2023 to 15 March 2024 for all sensors, with some differences due to exact dates of sensor placement or data gaps associated with sensor malfunction. For example, water depth at OT4 was not recorded between March to November 2023. Data flags indicate whether a value is valid (1) or was excluded from data analysis in the associated manuscript (-1).

EARTH SCIENCE > LAND SURFACE > SOILS↗

Development and Characterization of High Performance and Robust Mixed Conducting Cathodes Supportive of Lower Cost Solid Oxide Fuel Cells (Final Report)

The objective of the proposed research is to advance an existing partnership between the University of South Carolina (USC) and LG Fuel Cell Systems, Inc. (LGFCS) to research and develop mixed electronic and ionic conducting cathode materials for durable and robust low-cost solid oxide fuel cells (SOFCs). The first task is to develop mixed ionic and electronic conducting doped (Pr,Nd)NiO 4 (PNNO)-based cathodes. This task is built on a prior collaborative work with LG Fuel Cell System, which showed that doped PNNO could exhibit phase stability at high temperatures. The initial focus will be on investigating the durability and endurance of its electrochemical performance and the temporal evolution of microstructures. In-situ high temperature neutron diffraction and x-ray diffraction will be used to study the structures of these phase stable compounds. PNNO doped with Ca and transition metal elements will be synthesized. Physical properties of these materials with respect to coefficient of thermal expansion, electrical conductivity, diffusion coefficient, and nonstoichiometry will be measured. The benefits of dense versus porous barriers will be studied and the role of barrier layer will be identified and a guideline will be provided to choose the maximum porosity for durable and robust cathode performance with co-doped PNNO as the cathodes. LSCF6428 will be used to compare its power density with that of co-doped PNNO in the absence of Cr, but some studies comparing Cr tolerance will be performed towards the end of the project. The conditions at which preferred nickelate phases are stable will be defined, including sintering temperature, operating temperature, and composition range. The second task will focus on the investigation of the location of degradation by using differential relaxation time (DRT) analysis, coupled with least squares fitting and systematical post analyses. DRT analysis can provide (1) a direct access to the kinetic parameters of the underlying processes in both cathode and anode, and (2) a clearer picture of SOFC operation, which allows loss factors to the changes of microstructures or activities of either electrode to be distinguished, and a better target fuel cell development to be enabled. The third task aims at applying the accelerated testing protocol to investigate the microstructural evolution of the cathode candidates identified in this research. Technical approaches will be developed to mitigate and improve the durability of cathode materials by choosing the right chemistry and tuning cathode microstructures.

36 MATERIALS SCIENCE↗

Report on Assessment of Advanced Reactor Fuel Performance

Three activities have been performed in FY 2019 to support the Advanced Fuel Cycle Campaign, which include assessment of annular fuel performance in an ultra-high burnup sodium-cooled reactor (SFR), modeling of annular fuel behavior during a transient scenario, and feasibility of a sustainable closed fuel cycle utilizing melt-refining process. Annular fuel performance parameters, including temperature profile, swelling strain, and cumulative damage fraction (CDF), in a 3000 MWt Sustainable Sodium-cooled Fast Reactor (SSFR) were assessed using the BISON fuel performance code. The SSFR is once-through ultra-long-life core based on a 34-batch fuel management scheme with 1.5-year cycle length. The fuel residence time in the SSFR is 51 years and the average discharged burnup is about 30%. Annular fuel has potential to irradiate for ultra-high burnup without major fuel-cladding mechanical interaction. This feature is achieved by using a low smeared density (~55%). In the SSFR design, however, 75% smeared density and a thick fuel pin were preferred to maintain criticality for 51 years. Due to the high smeared density and thick fuel pin configuration, the annular fuel was predicted to suffer premature cladding failure before reaching the discharge burnup of the SSFR. The current fuel creep model predicts a prominent creep strain due to gravity over the half-century irradiation, which may significantly affect the evolution of CDF. Thus, in order to use the annular fuel in an ultra-high burnup core such as the SSFR, a low smeared density and thin annular fuel is strongly recommended.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Cost-effective, Thin-film SOFCs for Reliable Power Generation (Final Report)

The project was aimed at developing and demonstrating an advanced solid-oxide fuel cell (SOFC) technology to cost-effectively and reliably generate electricity directly from hydrocarbon fuels (e.g., natural gas and coal-derived syngas) for distributed and central generation applications. The studied technology was built on a planar, porous metal-supported SOFC (MS-SOFC) with a unique thin-film structure having its anode intimately supported on a metal substrate. The porous metal support with graded porosity was fabricated from a low-cost scalable phase-inversion tape casting method. Anode, thin-film electrolyte, and cathode were sequentially deposited on the porous metal substrate using atmospheric plasma spray (APS). In this study, it was shown that the composition of the casting slurry could significantly influence the morphology of the metal support fabricated using the phase-inversion tape-casting method. Increasing the solid loading in the slurry favored the formation and growth of finger-like pores to a point, but the presence of excessive solid loading increased the viscosity of the casting slurry, restraining the growth of finger-like pores. With the increase in the amount of the binder polyethersulfone (PESf) in the slurry, well grown finger-like pores and a thin sponge-like layer were formed. Since the parameters of the APS process have a significant effect on the microstructure of coatings, which in turn affects or determines the SOFC cell performance, a series of metal-supported solid oxide fuel cells with a four-layer cell configuration of 430L/Ni-ScSZ/ScSZ/LSCF have been fabricated by a combination of phase inversion tape casting and APS techniques. Electrochemical testing of the cells fabricated from different deposition APS conditions revealed significant differences in cell performance.

30 DIRECT ENERGY CONVERSION↗

Double Sided LGAD Design Studies

We summarize TCAD design studies for double sided thick buried layer Low Gain Avalanche Diodes (LGADs). These thick double sided devices introduce new features that require overall optimization. We describe both the parameterized and full process simulation and discuss how the results affect the range of process and LGAD physical parameters.

74 ATOMIC AND MOLECULAR PHYSICS↗

On-line Measurement of Hydrogen Gas using Raman Spectroscopy for Process Gas Systems

Advanced reprocessing schemes such as the Zircex process are important for continued development of the nuclear fuel cycle. The hydrochlorination reaction of the Zircex process flow sheet for metallic fuels has a known off-gas stream of H 2 (g) and HCl. The flow sheet can be simplified through HCl recycling, which requires detection and quantification of any residual H 2 (g) for safety and purity. In this work, commercially available Raman spectroscopy was applied for low-level, on-line detection of H 2 (g) in process gas streams, and parameters were adjusted to optimize the H 2 (g) Raman signal. Increasing the number of scans and exposure time in the spectrometer increased the signal-to-noise ratio of the H 2 (g) Raman signal, while the gas flow rate was optimized at 2.3 L/min. The limit of detection for H 2 (g) was estimated to be 2,100 ppm H 2 (g) in an N 2 (g) background. This scoping study for the application of Raman spectroscopy for on-line measurements of H 2 (g) shows that H 2 (g) can be detected at low levels (approximately 5% of the lower explosive limit (LEL)) in flowing gas streams.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Surface Ligand Effects on Energetics, Charge Transfer, and Stability at Interfaces Between Metal Halide Perovskites and Organic Semiconductors

Chemistry at organic-inorganic interfaces plays a major role in determining the performance of electronic and optoelectronic devices. Understanding, developing, and using surface chemistry is thus essential for creating improved and novel materials and devices. Organic metal halide perovskites (HPs) are inexpensive semiconductors that can be printed from solution to make efficient photovoltaic cells for harvesting solar energy, light emitting diodes for energy efficient solid-state lighting applications, solid-state lasers, and even spin selective devices with applications to quantum computing. To realize the potential of HPs, their surface chemistry and interfacial properties must be better understood and appropriately adjusted to meet the needs of the targeted application. For example, surface chemistry influences non-radiative recombination, which influences the efficiency of light emission and solar energy conversion, charge-carrier injection and extraction from optoelectronic devices, and material and device stability. This research project centered around determining how the surface chemistry of HP thin films and nanoparticles influences optical properties, charge transfer processes, energetics, and stability. In this project we characterized ligand binding strengths to HPs; determined how surface ligand chemistry influences photoluminescence properties, energetics, and charge transfer processes; determined that surface ligands often penetrate into HPs and uncovered methods of reducing surface ligand penetration through structural modifications; and discovered how interfacial energetics impact charge transfer processes and photovoltaic performance parameters. Overall, this research established important insights into how surface ligands interact with HPs to influence their optical properties, electronic properties, stability, and device level performance.

14 SOLAR ENERGY↗

Exploring the process-structure-property relationship of Aerosol Deposition to phosphor coatings for non-contact thermometry

Full-field, multi-measurand diagnostics provide rich validation data necessary to improve the product life cycle time of nuclear safety components. Thermophosphor digital image correlation (TP+DIC) is a method of simultaneously measuring strain and temperature fields using patterned phosphor coatings deposited with aerosol deposition (AD). While TP+DIC produces a functional diagnostic, the coating’s reproducibility and the effect of the patterned features on the inferred temperature remains uncharacterized. This NSR&D project provided the opportunity to study two areas: 1) the tunability and repeatability of aerosol deposition and 2) the robustness of aerosol deposition phosphor on deforming substrates. The first area explores the process-property relationship of parameters elucidating the significance of each on the coating. The second area explores the relationship between the features’ characteristics (namely thickness) and the phosphor emission and inferred temperature. Together, the results will lead to the improved accuracy and functionality of TP+DIC for qualification testing of nuclear safety components.

36 MATERIALS SCIENCE↗

“Production of High Specific Activity 155 Tb, 161 Tb and 203 Pb for Research and Clinical Applications: Effective Target Design, Target Material Recycling and Radioisotope Separation”

Radioisotopes are essential for the development and application of radiopharmaceuticals that target specific diseases, such as cancer, offering unique potential for precision medicine. The growing demand for theranostic radioisotopes underscores their critical role in personalized medicine, where they enhance diagnostic imaging, minimize patient radiation exposure, and improve targeted tissue uptake, particularly in receptor- and antigen-directed therapies. The theranostic pair terbium-155 (diagnostic) and terbium-161 (therapeutic) holds significant promise for advancing individualized, targeted, and dosimetry-driven radiotherapies. However, the United States currently lacks routine and reliable production of these isotopes. This project made significant progress toward addressing this supply issue by developing production and separation methods for terbium-155 and terbium-161 while also training the next generation of the nuclear and radiochemistry workforce. This grant also strengthened collaboration between scientists at the University of Washington, the University of Missouri and Brookhaven National Laboratory. The research effort focused on evaluating target preparation methods, optimizing irradiation parameters, and refining isolation processes. In addition, the project provided extensive hands-on training to graduate students and postdoctoral fellows, equipping them with expertise in radioisotope production technologies and fostering the growth of the nuclear science workforce.

07 ISOTOPE AND RADIATION SOURCES↗

Clean Water Production in Cooling Towers

This project developed and demonstrated a novel technology that produces clean water from cooling tower recirculating water by using the natural evaporation and condensation cycle inside cooling towers. The system captures the escaping plume and converts blowdown quality water into high purity water suitable for on-site reuse such as boiler feed. The technology uses electric fields to ionize exhaust plumes, charge the entrained droplets, and direct them toward collection electrodes where they coalesce and flow downward. This allows water recovery at a low energy cost while reducing visible plume emissions. In addition, we developed a complementary software platform that improves overall cooling tower performance. The system uses wireless sensors and physics-based machine learning algorithms to optimize key parameters of the cooling process. For power generation facilities, this increases the thermal efficiency of the cooling loop and condenser, resulting in measurable cycle efficiency gains. Improvements of one percent or more can deliver significant increases in electricity production for the same fuel input.

01 COAL, LIGNITE, AND PEAT↗