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At least 325 records · Page 18

A computational study of the effects of graphene additions on electrical properties of polycrystalline copper

The addition of graphene has recently shown promise as a route for the significant improvement of the bulk electrical properties of metallic materials. Here, we explore the effects these additions have on the net electrical conductivity of fabricated copper-graphene (Cu-Gr) nanocomposites as a function of grain structure and grain boundary properties. Synthetic 3D microstructures were generated to represent polycrystalline copper with different average grain diameters and twinned grain boundary fractions. Then, the Poisson equation of electrical transport was solved using a finite difference method in order to predict the net electrical conductivity of each microstructure. In this context, the potential effect of graphene on the conductivity of the composite was evaluated as a function of the number of affected grain boundaries. The results of these calculations indicate that 1.) as supported by literature, net electrical conductivity decreases with decreasing grain size, 2.) the presence of twinned grain boundaries results in smaller loss of conductivity than would otherwise be expected, and 3.) the presence of graphene on the grain boundaries can be expected to lead to improvements in net electrical conductivity. However, we also find that 4.) when the Cu grain structure becomes sufficiently refined, the addition of graphene could conceivably result in significant improvements in electrical conductivity over and above coarse-grained Cu. It is estimated from our calculations that, assuming microstructures with average grain sizes between 100 nm and 100 μm and graphene conductivity 1000 to 10,000 that of a typical Cu grain boundary, an improvement in electrical conductivity of approximately 17% over that of bulk Cu may be attainable. Therefore, by performing this study we suggest a possible route for the improvement of Cu electrical properties through the addition of graphene.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Enhancing thermal conductivity of UO 2 with the addition of UB 2 via conventional sintering techniques

We report that uranium dioxide has been the primary fuel type used in light water reactors for more than 40 years and proven to be reliable and robust. However, the Fukushima-Daiichi nuclear accident has motivated new work evaluating fuels with characteristics promoting accident tolerance, including enhanced thermal conductivity. Recently, additives have been investigated to increase thermal conductivity, but research has been largely focused on non-fissile additions. This study investigated the use of fissile additives to not only increase the thermal conductivity but also increase the uranium loading. Uranium diboride was chosen as the additive for this study due to its promising corrosion behavior as well as its significantly higher thermal conductivity at 573 K (25 Wm -1 K -1 ) when compared to UO 2 (7 Wm -1 K -1 ). Uranium diboride powder was fabricated via the arc melting technique and a ball milling process prior to mixing with UO 2 in a 90/10 wt% UO 2 /UB 2 ratio. Green bodies were made using a uniaxial die and subjected to a traditional pressureless sintering technique at 2073 K in argon. Sintered samples were analyzed via laser flash analysis for thermal diffusivity and differential scanning calorimetry for specific heat capacity in order to calculate thermal conductivity. The samples displayed an increase of 36-55% in thermal conductivity between 323 K and 1273 K when compared to the benchmark samples (pure UO 2 ) as reported in open literature.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Design of Silicide-Strengthened Nb–Si–Cr–(Mo) alloys for additive manufacturing

Three high–intermetallic volume Nb–Si–Cr–(Mo) alloys were designed using CALPHAD modeling with the goal of identifying high–specific strength, oxidation-resistant alloys that can be additively manufactured using powder bed fusion. The silicides Nb 5 Si 3 and Nb 9 Si 2 Cr3 were targeted as the primary strengthening phases, and the addition of Cr promoted the NbCr 2 phase. These alloys were cast and surface-processed with electron beam welding at different speeds to simulate additive manufacturing, and the phases and microstructures of both cast and welded regions were characterized. The weld processing was found to produce fine-grained microstructures in each alloy with fine-scale intermetallics uniformly distributed among a body-centered cubic Nb matrix. Microstructural refinement and hardness were found to increase with weld velocity; one alloy reached its highest hardness of approximately 16 GPa before the brittleness at higher velocities became detrimental. One alloy was found to be qualitatively the least brittle while also attaining a hardness of 13 GPa and was therefore identified as a good candidate for additive manufacturing.

36 MATERIALS SCIENCE↗

Sensitivity of UO 2 fuel performance to microstructural evolutions driven by dilute additives

Use of dilute additives to nuclear fuel is being considered to increase the security of commercial fuel management through traceability of fabricated fuel elements. Taggants, as additives are denoted when included for traceability purposes, may also improve fuel performance, as demonstrated in Cr-containing uranium dioxide as described in the literature, and they may also improve fuel safety. In fact, studies have shown that some additives affect fuel material properties such as grain size and density after sintering. Given the possible range of elements that could be used as additives, the impact of such fuel property variations on the fuel’s thermomechanical behavior becomes relevant. These effects can be evaluated through a sensitivity study of standard fuel models to analyze changes in these properties using a fuel performance code. In this work, the BISON code is being used to investigate these effects through a 2D axisymmetric model of smeared UO 2 fuel pellets and ZIRLO® cladding under realistic pressurized water reactor core irradiation conditions. Here, randomly sampled densities and grain sizes within specified ranges are used as input parameters in the simulations, and several fuel model-related outputs are evaluated. The thermomechanical response of the cladding is also addressed in this study. The simultaneous variation of both input parameters offers a more comprehensive path to identify key sensitivities. Outputs explored include temperature, fission gas release, creep, and radial stress. Results show that although most of these outputs are sensitive to grain size to a certain extent, density mainly affects fuel temperature and elastic strain. Furthermore, sensitivities can vary depending on the radial position within the fuel pellet.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Effect of ammonia addition on suppressing soot formation in methane co-flow diffusion flames

Due to issues surrounding carbon dioxide emissions from carbon-containing fuels, there is growing interest in ammonia (NH 3 ) as an alternative combustion fuel. One attractive method of burning NH 3 is to co-fire it with hydrocarbons, such as natural gas, and in this case soot formation is possible. To begin understanding the influence of NH 3 on soot formation when co-fired with hydrocarbons, soot volume fractions and mole fractions of gas-phase species were computationally and experimentally interrogated for CH 4 flames with up to 40% NH 3 by volumetric fuel fraction. Mole fractions of gas-phase species, including C 2 H 2 and C 6 H 6 , were measured with on-line electron impact mass spectrometry, and soot volume fractions were obtained via color-ratio pyrometry. The simulations employed a detailed chemical mechanism developed for capturing nitrogen interactions with hydrocarbons during combustion. The results are compared to findings in N 2 -CH 4 flames, in order to separate thermal and dilution effects from the chemical influence of NH 3 on soot formation. Experimentally, C 2 H 2 concentrations were found to decrease slightly for the NH 3 -CH 4 flames relative to N 2 -CH 4 flames, and a stronger suppression of C 6 H 6 was found for NH 3 relative to N 2 additions. The measured results show a strong suppression of soot with the addition of NH 3 , with soot concentrations reduced by over a factor of 10 with addition of up to 20% or more NH 3 by mole fraction. The model satisfactorily captured relative differences in maximum centerline C 2 H 2 , C 6 H 6 , and soot concentrations with addition of N 2 , but was unable to match measured differences in NH 3 -CH 4 flames. Furthermore, these results highlight the need for an improved understanding of fuel-nitrogen interactions with higher hydrocarbons to enable accurate models for predicting particulate emissions from NH 3 /hydrocarbon combustion.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Inorganic Alterations in Unconventional Shale Reservoirs: Importance of Additive and Base Fluid Chemistry

The effective development of unconventional petroleum systems requires the use of significant water resources. In an effort to reduce the consumption of freshwater resources for hydraulic fracturing, highly saline produced waters are increasingly recycled for use as a base fluid. However, there are significant knowledge gaps regarding potential water–rock interactions resulting from the introduction of produced waters and associated additives into shale reservoirs such as formation and deposition of mineral scale, which can negatively affect hydrocarbon production through wellbore restriction and damage to hydraulically generated fractures. To assess the impacts of field stimulation practices in the subsurface, a series of laboratory experiments were completed using (a) three distinct sedimentary rock formations of the Midland Basin (Texas, USA) and (b) additives with two different base fluids: municipal fresh water and clean brine. The experimental approach used relevant injection sequences and mixing ratios in specialized reactors for 3 weeks. Static pressurized experiments and nonpressurized time-resolved experiments were undertaken. The resulting solids and liquids were analyzed by using a variety of laboratory- and synchrotron-based techniques. The use of an acid spearhead (15% HCl) resulted in texturing of both clay-rich and calcareous shales, which can temporarily enhance porosity but subsequently result in mineral scale deposition. The primary matrix scale was Fe(III)-bearing phases, which occurred in all experiments regardless of base fluid chemistry. Additionally, strontium sulfate (SrSO 4 ) precipitated on shale surfaces when clean brines were used. It was concluded that clean brine was the main source of Sr 2+ species, while persulfate breaker degradation and oxidation of pyrite were the sources of SO 4 2– . Sulfate scaling was more pronounced in clay-rich shales, suggesting that Sr sorption is important for promoting celestite formation. This work demonstrates that mineral scale deposition is a complex phenomenon, whereby the type and proportions of various mineral phases are determined from reservoir alteration processes and coprecipitation of constituents from injection fluids. In conclusion, the experimental results shown here should be considered when evaluating different base fluids and additives in order to mitigate mineral precipitation in unconventional shale reservoirs, which could result in reservoir degradation.

Jew, Adam D. [SLAC National Accelerator Laboratory↗

Hierarchical Epoxy Structures via Tunable Polymerization-Induced Phase Separation Combined with Additive Manufacturing

Polymerization-induced phase separation (PIPS) allows for the control of thermoset morphologies and properties, enabling the tuning of domain sizes and thermomechanical response. However, its use in generating substructural features in additively manufactured materials has been limited. In this work, we combine epoxy PIPS with UV curable acrylate and rheological modifiers to print nano- to macro-phase separating materials via a two-step, dual-cure approach. This method enables direct ink write printing of hierarchical structures with both controlled morphologies through phase separation and macroscale architecture through print design. We find that formulations for phase-separating materials require judicious incorporation of additives to enable printability and to provide sufficient green strength. Atomic force microscopy-nano infrared mapping reveals tunable, reticulated nano- to micron-scale domains of the resultant multiphase materials and their morphology changes due to additives, resulting in alterations to thermomechanical and tensile properties. Shape memory behavior is also demonstrated through multimaterial additive manufacturing of epoxies with functionally graded internal morphology using active mixing techniques, highlighting this method’s ability to fabricate complex architectures with controlled morphologies and thermomechanical response.

Van Meter, Kylie E [Organic Materials Science, San↗

Reducing Internal Resistance in Activated Carbon Supercapacitors via Exfoliated Coal-Derived Graphene Additive

Low equivalent series resistance (ESR) is critical for high-rate energy storage devices (e.g., supercapacitors), and graphene is a promising additive for reducing ESR in carbon-based supercapacitor electrodes. However, graphene can be costly and difficult to produce at scale. This study investigates the addition of graphene, produced through electrochemical exfoliation of domestic coal-derived graphite, in activated carbon-based supercapacitors. The coal-derived graphene was incorporated at varying weight loadings and tested in symmetric supercapacitors with aqueous electrolytes. ESR was evaluated using both direct current internal resistance (DCIR) and electrochemical impedance spectroscopy (EIS) measurements. DCIR measurements revealed ESR reductions of ∼34%, ∼18%, and ∼21% at 3, 5, and 10 wt % loadings, respectively, compared to the baseline (0 wt %) of ∼0.54 Ω. These results were further confirmed by EIS measurements. Correspondingly, power density increased by ∼52%, ∼27%, and ∼35% at 3, 5, and 10 wt % loadings relative to the baseline (∼29 kW/kg). Additionally, the electrodes exhibited moderate increases in specific capacitance and energy density, along with stable cycling performance (capacitance retention above 85% after 100,000 cycles) and capacitive behavior (α = 0.95−0.97), suggesting favorable charge transfer kinetics. These findings highlight the potential of exfoliated coal-derived graphene as an effective additive for supercapacitor electrodes.

capacitors↗

Mechanistic Investigation of the Ce(III) Chloride Photoredox Catalysis System: Understanding the Role of Alcohols as Additives

Photocatalytic C–H activation is an emerging area of research. While cerium chloride photocatalysts have been extensively studied, the role of alcohol additives in these systems remains a subject of ongoing discussion. It was demonstrated that the photocatalyst [NEt 4 ] 2 [Ce IV Cl 6 ] ( 1 ) produces •Cl and added alcohols exhibit zero-order kinetics. Prior studies by other researchers suggested that 1 and alcohols lead to cerium alkoxide [Ce–OR] and alkoxy radical intermediates. Here, to understand these seemingly divergent mechanistic proposals, an expanded investigation comparing cerium(IV) catalyst 1 and cerium(III) complex [NEt 4 ] 3 [Ce III Cl 6 ] ( 2 ), which exhibit markedly different reactivity and C–H selectivity, is disclosed. Our findings reveal that alcohol additives accelerate the conversion of cerium(III) to cerium(IV) catalysts, forming key intermediates such as [NEt 4 ] 2 [Ce III Cl 5 (HOCH 3 )] ( 5 ) and [NEt 4 ] 2 [Ce IV Cl 5 (OCH 3 )] ( 6 ), driven by excited-state di-tert-butyl azodicarboxylate under blue light irradiation. The active complex 6 releases the •OCH 3 radical, in sharp contrast to •Cl radicals initiated by cerium(IV) photoredox catalyst 1 . These different reactivity and selectivity profiles can be understood in the context of complex 5 generation and in situ formation of base to afford complex 6 . Experimental validation shows enhanced selectivity toward C–H bonds with different reactivity with catalyst 1 and methanol upon the addition of base and decreased selectivity with catalyst 2 and methanol upon the addition of acid. These findings unify the previously contrasting observations of cerium halide/alkoxide photocatalytic systems and provide a comprehensive understanding on the essential role of base/acid and alcohol in selectivity and reactivity.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

The interplay of additivity, dominance, and epistasis on fitness in a diploid yeast cross

In diploid species, genetic loci can show additive, dominance, and epistatic effects. To characterize the contributions of these different types of genetic effects to heritable traits, we use a double barcoding system to generate and phenotype a panel of ~200,000 diploid yeast strains that can be partitioned into hundreds of interrelated families. This experiment enables the detection of thousands of epistatic loci, many whose effects vary across families. Here, we show traits are largely specified by a small number of hub loci with major additive and dominance effects, and pervasive epistasis. Genetic background commonly influences both the additive and dominance effects of loci, with multiple modifiers typically involved. The most prominent dominance modifier in our data is the mating locus, which has no effect on its own. Our findings show that the interplay between additivity, dominance, and epistasis underlies a complex genotype-to-phenotype map in diploids.

59 BASIC BIOLOGICAL SCIENCES↗

Additively-manufactured monocrystalline YBCO superconductor

Abstract Single-crystal microstructures enable high-performance YBa 2 Cu 3 O 7-x superconductors which are however limited to simple shapes due to their brittleness. Additive manufacturing can fabricate YBa 2 Cu 3 O 7-x superconductor with complex shapes, albeit with a polycrystalline microstructure. Here, we demonstrate a route to grow single-crystals from 3D-ink-printed, polycrystalline, sintered superconducting YBa 2 Cu 3 O 7-x (YBCO or Y123) + Y 2 BaCuO 5 (Y211), manufacturing objects with complex architectures displaying both high critical current density (J c =2.1 × 10 4 A . cm –2 , 77 K) and high critical temperature (T c = 88-89.5 K). An ink containing precursor powders (Y 2 O 3 , BaCO 3 , and CuO) is 3D-extruded into complex geometries and then reaction-sintered to obtain polycrystalline Y123 + Y211. A seed is then utilized to transform these 3D-printed parts from polycrystal to monocrystal via the melt growth method. The geometric details of 3D-printed parts survive the process without slumping, sagging or collapse, despite the long-term presence of liquid above the peritectic temperature. Origami structures can be created by sheet folding after 3D-printing. This additive approach enables the facile fabrication of superconducting devices with complex shapes and architectures, such as advanced undulator magnets to generate synchrotron radiation and microwave cavities for dark-matter axion search. This work highlights the potential of additive manufacturing for producing monocrystalline cuprate superconductors and opens the door to additive manufacturing of other monocrystalline functional ceramic or semiconductor materials.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Spherical powders: Control over the size and morphology of powders for additive manufacturing and enriched stable isotope nuclear targets

Metal powders are a fundamental starting point for fabricating many types of nuclear targets. Elemental powder properties can differ drastically between batches, even when using the same method. Therefore, the variation in morphology and the size of metal powders can cause variable quality and produce inconsistent results with what are otherwise proven target manufacturing techniques. Additive manufacturing has additional requirements for higher quality and more uniform feedstock. The production of spheroidized powders with uniform, reproducible properties and a narrow size distribution represents unexplored opportunities for experiments. These opportunities include experimenting with solid metals that can now flow like liquids, new options for powder handling and dispensing, and new target fabrication methods using additive manufacturing. The Stable Isotope Materials and Chemistry Group at Oak Ridge National Laboratory obtained an AMAZEMET rePowder ultrasonic metal atomization tool for creating limited batches of fully dense, free flowing, spherical powders with a narrow size distribution of extremely rare materials. Early results are presented with materials that were produced. The team explores the anticipated limits of this instrument with extremely rare materials (e.g., enriched stable isotopes) and highlights research into new fabrication techniques that provide additional options benefitting the international nuclear target community.

Zach, Mike↗

Explosive fragmentation of additively manufactured stainless steel

Properties of fragmentation from an explosively driven 316L stainless steel spherical shell section fabricated by a laser powder bed additive manufacturing process with minimal surface finishing are investigated. This shell is driven by an insensitive high explosive, resulting in high strain rate deformation (>8 × 10 3 s –1 ) and failure of the stainless steel. Photonic Doppler velocimetry measures the expansion rate; dynamic radiography and high-speed imaging capture the fracture behavior of the stainless steel. The fracture response of the additively manufactured stainless steel shell is compared to published experimental results on additively manufactured 316L stainless steel and conventionally manufactured wrought 316L and 304 stainless steel shell fragmentation. Despite preferred crack orientation, suggesting the influence of surface grooves on fracture time, fragment size is identical to that measured in a similar experiment on wrought 304 stainless steel. Further analysis indicates that the 316L additively manufactured stainless steel shell exhibits comparable spall strength and fragmentation toughness to conventionally manufactured stainless steel yet lower failure strain due to surface stress concentrations.

36 MATERIALS SCIENCE↗

Spall strength of additively repaired 304L stainless steel

Additive manufacturing has the potential to repair damaged parts, but the performance of additive materials under high strain rate loading is still uncertain—especially with the added complexity of an interface with an existing wrought material. In this work, 304L stainless steel samples were intentionally damaged and then repaired with wire-fed laser additive manufacturing. The samples were subjected to shock loading to generate incipient spall. Velocimetry and post-mortem metallography results show that when the additive repair process parameters are optimized to reduce porosity and match the equation of state of the original material, the influence of the repair region on the shock propagation is negligible. In conclusion, the free-surface velocity profile and internal damage morphology of the repaired sample are shown to be practically identical to the pristine material.

36 MATERIALS SCIENCE↗

Tailoring additive manufacturing to optimize dynamic properties in 316L stainless steel

With the advent of additive manufacturing, manipulation of typical microstructural elements such as grain size, texture, and defect densities is now possible at a faster time scale. While the processing–structure–property relationship in additive manufactured metals has been well studied over the past decade, little work has been done in understanding how this process affects the dynamic behavior of materials. We postulate that additive manufacturing can be used to alter the material microstructure and used to enhance its dynamic strength. In this work, 316L stainless steel (SS) was manufactured via selected laser melting and its microstructure was altered through changing build parameters like laser power, speed, and hatch spacing systematically. These samples were then subjected to spall recovery experiments to measure the spall strength and quantify the amount of damage as a function of build parameters. By mapping the spall strength as a function of build parameters, this work demonstrated that indeed additive manufacturing can be used to tailor the spall strength of 316L SS. This work also determined the optimum build parameters (laser power=195W; scanning speed=1083mm/s; hatch spacing=0.09mm; layer thickness=0.02mm) to obtain the highest spall strength and the least amount of total damage in 316L SS. Microstructural characterization of the pre- and post-mortem samples revealed that increased grain average misorientation and textural index were the main driving force behind this higher spall strength. This work aims to enhance microstructural engineering techniques to design materials with greater resistance to dynamic shock loading.

36 MATERIALS SCIENCE↗

Recent advances of two-dimensional material additives in hybrid perovskite solar cells

Perovskite solar cells (PSCs) have become one of the state-of-the-art photovoltaic technologies due to their facile solution-based fabrication processes combined with extremely high photovoltaic performance originating from excellent optoelectronic properties such as strong light absorption, high charge mobility, long free charge carrier diffusion length, and tunable direct bandgap. However, the poor intrinsic stability of hybrid perovskites under environmental stresses including light, heat, and moisture, which is often associated with high defect density in the perovskite, has limited the large-scale commercialization and deployment of PSCs. The use of process additives, which can be included in various subcomponent layers in the PSC, has been identified as one of the effective approaches that can address these issues and improve the photovoltaic performance. Among various additives that have been explored, two-dimensional (2D) materials have emerged recently due to their unique structures and properties that can enhance the photovoltaic performance and device stability by improving perovskite crystallization, defect passivation, and charge transport. In this work, we provide a review of the recent progresses in 2D material additives for improving the PSC performance based on key representative 2D material systems, including graphene and its derivatives, transitional metal dichalcogenides, and black phosphorous, providing a useful guideline for further exploiting unique nanomaterial additives for more efficient and stable PSCs in the near future.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

New Era Towards Autonomous Additive Manufacturing: A Review of Recent Trends and Future Perspectives

Abstract The Additive Manufacturing (AM) landscape has significantly transformed in alignment with Industry 4.0 principles, primarily driven by the integration of Artificial Intelligence (AI) and Digital Twin (DT). However, current Intelligent Additive Manufacturing (IAM) systems face limitations such as fragmented AI tool usage and suboptimal human-machine interaction (HMI). This paper reviews existing IAM solutions, emphasizing control, monitoring, process autonomy, and end-to-end integration, and identifies key limitations, such as the absence of a high-level controller for global decision-making. To address these gaps, we propose a transition from IAM to Autonomous Additive Manufacturing (AAM), featuring a hierarchical framework with four integrated layers: knowledge, generative solution, operational, and cognitive. In the cognitive layer, AI agents notably enable machines to independently observe, analyze, plan, and execute operations that traditionally require human intervention. These capabilities streamline production processes and expand the possibilities for innovation, particularly in sectors like in-space manufacturing (ISM). Additionally, this paper discusses the role of AI in self-optimization and lifelong learning, positing that the future of AM will be characterized by a symbiotic relationship between human expertise and advanced autonomy, fostering a more adaptive, resilient manufacturing ecosystem.

Fan, Haolin↗

Joint inference of multiplicative and additive systematics in galaxy density fluctuations and clustering measurements

Galaxy clustering measurements are a key probe of the matter density field in the Universe. With the era of precision cosmology upon us, surveys rely on precise measurements of the clustering signal for meaningful cosmological analysis. However, the presence of systematic contaminants can bias the observed galaxy number density, and thereby bias the galaxy two-point statistics. As the statistical uncertainties get smaller, correcting for these systematic contaminants becomes increasingly important for unbiased cosmological analysis. We present and validate a new method for understanding and mitigating both additive and multiplicative systematics in galaxy clustering measurements (two-point function) by joint inference of contaminants in the galaxy overdensity field (one-point function) using a maximum-likelihood estimator (MLE). We test this methodology with Kilo-Degree Survey-like mock galaxy catalogues and synthetic systematic template maps. We estimate the cosmological impact of such mitigation by quantifying uncertainties and possible biases in the inferred relationship between the observed and the true galaxy clustering signal. Our method robustly corrects the clustering signal to the sub-percent level and reduces numerous additive and multiplicative systematics from 1.5σ to less than 0.1σ for the scenarios we tested. In addition, we provide an empirical approach to identifying the functional form (additive, multiplicative, or other) by which specific systematics contaminate the galaxy number density. Even though this approach is tested and geared towards systematics contaminating the galaxy number density, the methods can be extended to systematics mitigation for other two-point correlation measurements.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗