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At least 649 records · Page 36

In-situ X-ray and visual observation of foam morphology and behavior at the batch-melt interface during melting of simulated waste glass

We report to attain a basic understanding of the primary foam structure and behavior, which affects the heat and mass transfer and the efficiency of the glass melting process, we investigated the primary foam layer under the glass batch floating on molten glass. The primary foam affects mass transfer during batch melting, in turn affecting the melting process. The recently performed direct in-situ three-dimensional X-ray computed tomography of the batch melting in a laboratory-scale melter vessel allowed us to visualize the features of the reacting batch layer and the foam that develops at its bottom, though with an insufficient resolution of images. In this study, we obtained better temporal and spatial resolution using the two-dimensional X-ray radiography and visual observation of the structure and behavior of transient primary foam as it formed and decayed. As soon as the batch was charged onto the melt surface, foam bubbles began to evolve, grow, and coalesce, forming a primary foam layer, 5-10 mm thick, within tens of seconds. This foam layer was sustained by ongoing gas evolving reactions counterbalanced by bubble coalescence into cavities that moved sideways and escaped to the atmosphere. Eventually, the entire remaining batch turned into foam that gradually decayed at the melt surface. The decay rate agreed with literature observations of surface foam produced by secondary foaming.

36 MATERIALS SCIENCE↗

AI-optimized detector design for the future Electron-Ion Collider: the dual-radiator RICH case

Advanced detector R&D requires performing computationally intensive and detailed simulations as part of the detector-design optimization process. Here, we propose a general approach to this process based on Bayesian optimization and machine learning that encodes detector requirements. As a case study, we focus on the design of the dual-radiator Ring Imaging Cherenkov (dRICH) detector under development as a potential component of the particle-identification system at the future Electron-Ion Collider (EIC). The EIC is a US-led frontier accelerator project for nuclear physics, which has been proposed to further explore the structure and interactions of nuclear matter at the scale of sea quarks and gluons. We show that the detector design obtained with our automated and highly parallelized framework outperforms the baseline dRICH design within the assumptions of the current model. Our technique can be applied to any detector R&D, provided that realistic simulations are available.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Optimization of WAAM Process to Produce AUSC Components with Increased Service Life

Additive manufacturing has the potential to revolutionize industrial hardware and unlock efficiency gains through the fabrication of geometries and architectures not possible by conventional processing. Wire Arc Additive manufacturing (WAAM) process is a class of directed energy deposition process enabling higher build rate and allowing custom wire feedstock allowing spatial variation of microstructure. The larger spot size and lower speed creates a larger melt pool, reducing residual stress and often time creating directional/columnar microstructure for Ni-superalloy. The use of flexible platform provides freedom in deposition strategy, which can accommodate complex substrates, including feature addition onto existing structures, non-flat layers, and repair methods. However, the certification of the final component needs to match the strength requirement. Hence, the quality of the component produced is stringently monitored to avoid buildup of residual stress, cracks, porosity and to reduce detrimental segregated phases commonly observed during alloy solidification. Simulation plays a huge role in predicting the melt pool dimension and can be used to optimize the process parameter. Similar development is also required to perform physics-based modeling of microstructural development in WAAM that can predict the microstructural features during solidification and can be used to optimize the process more effectively. To move toward this goal, Raytheon Technologies Research Center together with Siemens worked to create a set of computational tools to control the process parameters, enable on-line measurements and acquisition with feedback to the optimized process parameters, and eventually track material evolution through each step of the additive process. Computational fluid dynamics is used for accurate prediction and calibration of the thermal field during WAAM process. and phase field models for microstructure evolution as a function of processing parameters to establish a connection between additive parameters and the final microstructure. Here we report cellular automata (CA) model development to predict the dendritic microstructure evolution with surface and bulk nuclei for single track and multiple layers. The CA model was developed to account for secondary element addition and predict segregation, local melting, and latent heat release as well as prediction of Euler angles from orientation information and validated against experiments. This framework was utilized to tailor spatially-varying composition in a part by appropriately controlling the microstructure evolution during the additive process. Functionally graded Haynes 282 alloy with high Cr content at the surface was tested for oxidation and mechanical properties. An advanced physics-based reaction-diffusion model predicting the simultaneous creation of chromium oxide and alumina is developed and validated to extend life expectancy of the WAAM manufactured high temperature part. A machine-learning data-driven framework establishing the process-structure relationship from a dataset of real microstructure images and corresponding process history data has been developed and implemented in the NX Siemens design system. The digital twin configuration along with the tool path generation enabled prediction of WAAM component buildup time and the techno-economic analysis provided a favorable option for all 4 cases with 15-40% cost reduction.

33 ADVANCED PROPULSION SYSTEMS↗

Large-Area Lasing in Nanoscale Complex Media: The Critical Role of Local Dielectric Environment

Controlling how electromagnetic waves interact with complex media is critical for applications in imaging and focusing. Such lightwave interactions with complex media can lead to dramatic optical effects like lasing. While much work in random lasing focus on understanding how gain and scattering co-operatively generate lasing, little work has focused on how to manipulate the lasing threshold without modifying the structural disorder. Here, a simple, mostly unexplored, strategy is demonstrated that employs atomic layer deposition (ALD) to tune the local near-field environment while preserving the underpinning disorder—controlling lasing in a nanoscale complex medium on a large scale (>cm 2 ). The nanoscale complex medium is a quasi-2D system of coupled zinc oxide nanospheres with overall thickness deep in the sub-wavelength regime (≈λ/4). Near-ultraviolet femtosecond spectroscopy probes the broadband response of the gain nanomaterial, details how ALD process fundamentally modifies the fast-picosecond and slow-nanosecond carrier dynamics, and informs on the relevant timescales critical for lasing. Full-field electromagnetic simulations provide critical insights about how near-field dielectric environment modifies the nanostructure's scattering cross-section, which ultimately results in enhanced lasing. Importantly, these results highlight a simple path to control how electromagnetic waves interact in a complex medium, a key step toward large-scale implementation of complex lasers.

36 MATERIALS SCIENCE↗

Ultrafast laser filament-induced fluorescence for detecting uranium stress in Chlamydomonas reinhardtii

Abstract Plants and other photosynthetic organisms have been suggested as potential pervasive biosensors for nuclear nonproliferation monitoring. We demonstrate that ultrafast laser filament-induced fluorescence of chlorophyll in the green alga Chlamydomonas reinhardtii is a promising method for remote, in-field detection of stress from exposure to nuclear materials. This method holds an advantage over broad-area surveillance, such as solar-induced fluorescence monitoring, when targeting excitation of a specific plant would improve the detectability, for example when local biota density is low. After exposing C. reinhardtii to uranium, we find that the concentration of chlorophyll a, chlorophyll fluorescence lifetime, and carotenoid content increase. The increased fluorescence lifetime signifies a decrease in non-photochemical quenching. The simultaneous increase in carotenoid content implies oxidative stress, further confirmed by the production of radical oxygen species evidence in the steady-state absorption spectrum. This is potentially a unique signature of uranium, as previous work finds that heavy metal stress generally increases non-photochemical quenching. We identify the temporal profile of the chlorophyll fluorescence to be a distinguishing feature between uranium-exposed and unexposed algae. Discrimination of uranium-exposed samples is possible at a distance of $$\sim $$ ∼ 35 m with a single laser shot and a modest collection system, as determined through a combination of experiment and simulation of distance-scaled uncertainty in discriminating the temporal profiles. Illustrating the potential for remote detection, detection over 125 m would require 100 laser shots, commensurate with the detection time on the order of 1 s.

54 ENVIRONMENTAL SCIENCES↗

Elucidating the Role of Hydrogen Bonding in the Optical Spectroscopy of the Solvated Green Fluorescent Protein Chromophore: Using Machine Learning to Establish the Importance of High-Level Electronic Structure

Hydrogen bonding interactions with chromophores in chemical and biological environments play a key role in determining their electronic absorption and relaxation processes, which are manifested in their linear and multidimensional optical spectra. For chromophores in the condensed phase, the large number of atoms needed to simulate the environment has traditionally prohibited the use of high-level excited-state electronic structure methods. By leveraging transfer learning, we show how to construct machine-learned models to accurately predict the high-level excitation energies of a chromophore in solution from only 400 high-level calculations. Here, we show that when the electronic excitations of the green fluorescent protein chromophore in water are treated using EOM-CCSD embedded in a DFT description of the solvent the optical spectrum is correctly captured and that this improvement arises from correctly treating the coupling of the electronic transition to electric fields, which leads to a larger response upon hydrogen bonding between the chromophore and water.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Mechanical failure of fresh nuclear grade iron–chromium–aluminum (FeCrAl) cladding under simulated hot zero power reactivity initiated accident conditions

The reactivity initiated accident (RIA) is a postulated accident in light water reactors initiated by a rapid increase in reactivity which causes an increase in fission rate and fuel temperature. One potential mode of fuel system failure during RIA is pellet cladding mechanical interaction (PCMI) due to the rapid thermal expansion of the fuel pellet. Simulated PCMI experiments were performed by rapidly pressurizing iron-chromium-aluminum (FeCrAl) cladding tube samples using a hydraulic modified burst test system, causing the specimens to burst under a biaxial loading path. Deformation and rupture of the specimens were tracked with a telecentric lens and high-speed camera system. Outer surface strains were calculated using digital image correlation (DIC) on speckle patterns painted on the specimens’ outer surfaces. Experiments were conducted at approximately 275 °C, representative of hot zero power RIA conditions. The failure hoop strain was DIC-calculated between approximately 1.8–3.4%, corresponding to quasi-static energy depositions of approximately 110–260 calories per gram UO 2 assuming initial pellet-cladding contact. These conditions are very similar to the proposed energy deposition limit of 150 calories per gram UO 2 for unirradiated zirconium-based cladding in US Nuclear Regulatory Commission (NRC) Draft Regulatory Guide 1327. A very small strain rate dependence was observed in the data, with the magnitude of the failure hoop strain decreasing slightly with increasing strain rate. This observed dependence may be relevant because the FeCrAl cladding strain rate will be approximately 20% higher than in zirconium-based cladding due to the harder neutron spectrum and resultant shorter neutron generation time.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Quantifying motion blur by imaging shock front propagation with broadband and narrowband X-ray sources

Time-integrated radiography using MeV Bremsstrahlung X-ray sources is the norm for imaging during system-level testing of components and structures under dynamic condition. One source of error in the analysis of the time-integrated radiography data sets stems from motion blur which smears out sharp interfaces to a greater degree with longer exposure times, which become necessary to provide sufficient signal-to-noise with low X-ray penetration of objects of interest. To quantify motion blur, a 1D shock wave through PMMA was investigated experimentally at The Dynamic Compression Sector at The Advanced Photon Source (DCS@APS) with tapered broadband and 25.46 ± 1.06 keV narrowband X-rays. Four cameras with different exposure times were used for each experiment to compare the effect that exposure time has on motion blur. In addition, our methodology to accurately simulate motion blur in terms of transmission and shape is presented and compared to our experimental results and quantified. There is a high level of agreement between the experimental and simulation results across the range of data sets investigated in this study with a percent difference range of 0.29–1.31% for the four shots. The methodology of this work serves as a steppingstone towards a physically validated model that could be used in conjunction with experimental results to deconvolve physical parameters, densities, and interfaces of interest in a way that would not be possible with experimental results alone.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

The study of local overheating and plasma formation on stainless steel z-pinch targets

Plasma formation from intensely ohmically heated conductors is known to be highly non-uniform, as local overheating can be driven by micron-scale imperfections. Detailed understanding of plasma formation is required to predict the performance of magnetically driven physics targets and magnetically-insulated transmission lines (MITLs). Previous LDRD-supported work (projects 178661 and 200269) developed the electrothermal instability (ETI) platform, on the Mykonos facility, to gather high-resolution images of the self-emission from the non-uniform ohmic heating of z-pinch rods. Experiments studying highly inhomogeneous alloyed aluminum captured complex heating topography. To enable detailed comparison with magnetohydrodynamic (MHD) simulation, 99.999% pure aluminum rods in a z-pinch configuration were diamond-turned to ~10nm surface roughness and then further machined to include well-characterized micron-scale "engineered" defects (ED) on the rod's surface (T.J. Awe, et al., Phys. Plasmas 28, 072104 (2021)). In this project, the engineered defect hardware and diagnostic platform were used to study ETI evolution and non-uniform plasma formation from stainless steel targets. The experimental objective was to clearly determine what, if any, role manufacturing, preparation, or alloy differences have in encouraging nonuniform heating and plasma formation from high-current density stainless steel. Data may identify improvements that may be implemented in the fabrication/preparation of electrodes used on the Z machine. Preliminary data shows that difference in manufacturer has no observed effect on ETI evolution, stainless alloy 304L heated more uniformly than alloy 310 at similar current densities, and that stainless steel undergoes the same evolutionary ETI stages as ultra-pure aluminum, with increased emission tied to areas of elevated surface roughness.

36 MATERIALS SCIENCE↗

Degradation in interfacial shear strength of carbon fiber/ vinyl ester composites due to long-term exposure to seawater using push-out tests

Here, in this study, single fiber (~7-μm diameter) push-out tests are conducted to evaluate hygrothermal effects on the interfacial shear strength (IFSS) of carbon fiber/vinyl ester (CF/VE) composites. Hygrothermal conditioning is achieved by saturating samples in simulated seawater at 40 °C for two years. An investigation has been conducted on the preparation, validity, and interpretation of the push-out test results. First, the authors present a polishing methodology that results in thin films of CF/VE composites in the thickness range of 15–120 μm and produces an average 41.2% drop in IFSS due to long-term hygrothermal exposure. Using scanning electron microscopy (SEM), we show that during the push-out tests, the failure initiates locally at the zone of minimum bond strength at the bottom (away from the indenter), then propagates along the length of the interface. The influence of radial tensile stresses originating due to bending is found to be negligible. Using the SEM imaging of the pushed-out fibers, we validate the failure of the interface to be the primary source of failure. The associated results are found to depend on the thickness of the interface. We then reevaluate the results using the Weibull distribution, knowing that the failure mechanism is analogous to the weakest link theory. The results show a 25.5% drop in the IFSS of the CFVE composite, measured at an infinitesimal scale due to long-term to hygrothermal conditioning at 40 °C. A significant drop in IFSS was observed after reheating above glass transition temperature (T g ) and cooling.

36 MATERIALS SCIENCE↗

Hot-spot mix in large-scale HDC implosions at NIF

Mix of high-Z material from the capsule into the fuel can severely degrade the performance of inertial fusion implosions. On the Hybrid B campaign, testing the largest high-density-carbon capsules yet fielded at the National Ignition Facility, several shots show signatures of high levels of hot-spot mix. We attribute a ~40% yield degradation on these shots to the hot-spot mix, comparable to the level of degradation from large $P_2$ asymmetries observed on some shots. Additionally, a range of instability growth factors and diamond crystallinity were tested and they do not determine the level of mix for these implosions, which is instead set by the capsule quality.

Fusion experiments↗

Two-dimensional spin systems in PECVD-grown diamond with tunable density and long coherence for enhanced quantum sensing and simulation

Systems of spins engineered with tunable density and reduced dimensionality enable a number of advancements in quantum sensing and simulation. Defects in diamond, such as nitrogen-vacancy (NV) centers and substitutional nitrogen (P1 centers), are particularly promising solid-state platforms to explore. However, the ability to controllably create coherent, two-dimensional spin systems and characterize their properties, such as density, depth confinement, and coherence, is an outstanding materials challenge. We present a refined approach to engineer dense (≳1 ppm ∙ nm), 2D nitrogen, and NV layers in diamond using delta-doping during plasma-enhanced chemical vapor deposition epitaxial growth. We employ both traditional materials techniques, e.g., secondary ion mass spectrometry, alongside NV spin decoherence-based measurements to characterize the density and dimensionality of the P1 and NV layers. We find P1 densities of 5–10 ppm ∙ nm, NV densities between 1 and 3.5 ppm ∙ nm tuned via electron irradiation dosage, and depth confinement of the spin layer down to 1.6 nm. We also observe high (up to 0.74) ratios of NV to P1 centers and reproducibly long NV coherence times, dominated by dipolar interactions with the engineered P1 and NV spin baths.

36 MATERIALS SCIENCE↗

Modeling and experimental validation of a W f /W-fabrication by chemical vapor deposition and infiltration

Tungsten (W) has a unique combination of excellent thermal properties, low sputter yield, low hydrogen retention, and acceptable activation. Therefore, W is presently the main candidate for the first wall material in future fusion devices. However, its intrinsic brittleness and its further embrittlement during operation bears the risk of a sudden and catastrophic component failure. As a countermeasure, tungsten fiber-reinforced tungsten (W f /W) with extrinsic toughening is being developed. A possible synthesis route is chemical vapor deposition (CVD) using heated W fabrics as substrate. The challenge is that the growing CVD-W can isolate domains from precursor access leading to strength-reducing pores. To deepen the process understanding and to optimize the CVD parameters, models were developed with COMSOL Multiphysics and validated experimentally. W deposition rate equations as function of the temperature and the partial pressures of the precursors H 2 and WF 6 were experimentally validated in previous work. In the present article, these equations are applied to obtain partial pressures within the CVD reactor. The results are taken as input for transient simulations in the microscale, in which W coatings, growing onto multiple adjacent W fibers, were simulated via mesh deformation and remeshing. The surface-to-surface contact of the W coatings and the corresponding potential pore formation were simulated by implementing sophisticated deposition rate stop conditions. Within the measuring uncertainties of ≃ ±1%, the models are validated successfully by experimental comparison regarding the deposition rate, pore structure, and relative densities ranging from 0.6 to 0.9.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Multioutput Convolutional Neural Network for Improved Parameter Extraction in Time-Resolved Electrostatic Force Microscopy Data

Time-resolved scanning probe microscopy methods, like time-resolved electrostatic force microscopy (trEFM), enable imaging of dynamic processes ranging from ion motion in batteries to electronic dynamics in microstructured thin film semiconductors for solar cells. Reconstructing the underlying physical dynamics from these techniques can be challenging due to the interplay of cantilever physics with the actual transient kinetics of interest in the resulting signal. Previously, quantitative trEFM used empirical calibration of the cantilever or feed-forward neural networks trained on simulated data to extract the physical dynamics of interest. Both these approaches are limited by interpreting the underlying signal as a single exponential function, which serves as an approximation but does not adequately reflect many realistic systems. Here, we present a multi-branched, multi-output convolutional neural network (CNN) that uses the trEFM signal in addition to the physical cantilever parameters as input. The trained CNN accurately extracts parameters describing both single-exponential and bi-exponential underlying functions, and more accurately reconstructs real experimental data in the presence of noise. This article demonstrates an application of physics-informed machine learning to complex signal processing tasks, enabling more efficient and accurate analysis of trEFM.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

The effects of heat treatment on the response of WE43 Mg alloy: crystal plasticity finite element simulation and SEM-DIC experiment

The present report addressed the effects of heat treatment on the mechanical response of a WE43 Mg alloy using an integrated framework of SEM-DIC experiment and CPFE simulation. Both macroscopic responses including yield strength, ultimate strength, ductility, and microscopic responses, including local displacement and strain maps, were experimentally investigated. The focus of this work is to use the CPFE simulation as an integrated computational tool to study the effects of heat treatment. The CPFE framework was evaluated using the local fields of displacement and strain obtained from the SEM-DIC experiment rather than the conventional scheme of using macroscopic responses at different loading directions. Subsequently, the information which is available using CPFE, such as the critical resolved shear stress (CRSS) and relative slip activity, was used to study the effects of heat treatment on the response of WE43 Mg alloy. The contributions of different strengthening mechanisms on the CRSS were addressed. The results show that effects of heat treatment can be captured using the predominant mechanisms of the grain size effect and the influence of precipitates. Finally, it has been shown that classical Hall-Petch in which one constant can capture the size effects, should be modified. To do so, each deformation mode should have a unique Hall-Petch constant, which are calculated here for the WE43 Mg alloy.

36 MATERIALS SCIENCE↗

Towards Construction of a Novel Nanometer-Resolution MeV-STEM for Imaging Thick Frozen Biological Samples

Driven by life-science applications, a mega-electron-volt Scanning Transmission Electron Microscope (MeV-STEM) has been proposed here to image thick frozen biological samples as a conventional Transmission Electron Microscope (TEM) may not be suitable to image samples thicker than 300–500 nm and various volume electron microscopy (EM) techniques either suffering from low resolution, or low speed. The high penetration of inelastic scattering signals of MeV electrons could make the MeV-STEM an appropriate microscope for biological samples as thick as 10 μm or more with a nanoscale resolution, considering the effect of electron energy, beam broadening, and low-dose limit on resolution. The best resolution is inversely related to the sample thickness and changes from 6 nm to 24 nm when the sample thickness increases from 1 μm to 10 μm. To achieve such a resolution in STEM, the imaging electrons must be focused on the specimen with a nm size and an mrad semi-convergence angle. This requires an electron beam emittance of a few picometers, which is ~1000 times smaller than the presently achieved nm emittance, in conjunction with less than 10 -4 energy spread and 1 nA current. We numerically simulated two different approaches that are potentially applicable to build a compact MeV-STEM instrument: (1) DC (Direct Current) gun, aperture, superconducting radio-frequency (SRF) cavities, and STEM column; (2) SRF gun, aperture, SRF cavities, and STEM column. Beam dynamic simulations show promising results, which meet the needs of an MeV-STEM, a few-picometer emittance, less than 10 -4 energy spread, and 0.1–1 nA current from both options. Also, we designed a compact STEM column based on permanent quadrupole quintuplet, not only to demagnify the beam size from 1 μm at the source point to 2 nm at the specimen but also to provide the freedom of changing the magnifications at the specimen and a scanning system to raster the electron beam across the sample with a step size of 2 nm and the repetition rate of 1 MHz. This makes it possible to build a compact MeV-STEM and use it to study thick, large-volume samples in cell biology.

36 MATERIALS SCIENCE↗

Direct strain correlations at the single-atom level in three-dimensional core-shell interface structures

Abstract Nanomaterials with core-shell architectures are prominent examples of strain-engineered materials. The lattice mismatch between the core and shell materials can cause strong interface strain, which affects the surface structures. Therefore, surface functional properties such as catalytic activities can be designed by fine-tuning the misfit strain at the interface. To precisely control the core-shell effect, it is essential to understand how the surface and interface strains are related at the atomic scale. Here, we elucidate the surface-interface strain relations by determining the full 3D atomic structure of Pd@Pt core-shell nanoparticles at the single-atom level via atomic electron tomography. Full 3D displacement fields and strain profiles of core-shell nanoparticles were obtained, which revealed a direct correlation between the surface and interface strain. The strain distributions show a strong shape-dependent anisotropy, whose nature was further corroborated by molecular statics simulations. From the observed surface strains, the surface oxygen reduction reaction activities were predicted. These findings give a deep understanding of structure-property relationships in strain-engineerable core-shell systems, which can lead to direct control over the resulting catalytic properties.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Molecular-resolution imaging of ice crystallized from liquid water by cryogenic liquid-cell TEM

Despite the ubiquity of ice, a molecular-resolution image of nanoscopic defects or microstructures in ice crystallized from liquid water has never been obtained. This is mainly due to the difficulties in preparing and preserving crystalline ice samples that can survive under high-resolution imaging conditions. Here, we report the stabilization and Å-resolution electron imaging of ice Ih crystallized from liquid water by developing cryogenic liquid-cell transmission electron microscopy (CRYOLIC-TEM). We combine lattice mapping with molecular dynamics simulations to reveal that ice formation is highly tolerant to nanoscale defects such as misoriented subdomains and trapped gas bubbles, which are stabilized by molecular-scale structural motifs. Importantly, bubble surfaces adopt low-energy nanofacets and create negligible strain fields in the surrounding crystal. These bubbles can dynamically nucleate, grow, migrate, dissolve, and coalesce under electron irradiation and be monitored in situ near a steady state. This work improves our understanding of water crystallization behaviors at a molecular spatial resolution.

Materials science↗