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The experimental study intends to generate data to validate the theoretical predictions on defect accumulation and recovery, as well as to investigate microstructural evolution and transmutant precipitation in mono- and poly-crystalline tungsten using ion implantation.
Utilizing hydrogen gas as an energy carrier and enabling a hydrogen economy is a promising step towards decarbonization. Water electrolysis is a key process in hydrogen generation, but electrolyzers face a couple technological hurdles before widespread integration could occur. Understanding morphology evolution and transport processes in an operating polymer electrolyte membrane (PEM) electrolyzer is key to reducing cost and increasing efficiency. In this study, combined operando X-ray computed tomography and radiography are used to study transport and degradation in PEM electrolyzers subject to applied current densities. Tomography enables three-dimensional steady-state imaging but does not capture transport subtleties. Radiography is limited to two-dimensions but does capture transient phenomena. The tomography results depict degradation of the catalyst layer on the anode side of the electrolyzer. The rate of degradation was observed to increase as the applied current density increased. The catalyst particle detachment is due to autonomous propulsion during the oxygen evolution reaction. Particles that mechanically rip off the membrane were observed to be redeposited into the porous transport layer. During radiography, sub-second exposure time is required to capture the transient behavior of oxygen evolution, even at the lower current densities (50-200 mAcm -2 ). Various flow regimes were observed in the channel ranging from bubbly to slug flow depending on current density. In conclusion, experimental observations agree with a model that an increase in current density increases oxygen bubble diameter and decreases bubble residence time within the electrolyzer channel.
Understanding the scission of rod-like micelles under mechanical forces is crucial for optimizing their stability and behavior in industrial applications. This study investigates how micelle length, flexibility, and external forces interact, offering insights into the design of micellar systems in processes influenced by mechanical stress. Although significant, direct experimental observations of flow-induced micellar scission using scattering techniques remain scarce. Small angle neutron scattering (SANS) is used to explore the shear response of aqueous cetyltrimethylammonium bromide (CTAB) solutions with sodium nitrate. Rheological tests show shear thinning with no shear banding, ensuring a uniform flow field for reliable interpretation of scattering data. As shear rate increases, the scattering spectra show angular distortion, which is analyzed using spherical harmonic decomposition to characterize flow-induced scission and micelle orientation under shear. Two analysis steps are used: a model-independent spectral eigendecomposition reveals a decrease in micellar length, while regression analysis quantifies the evolution of the length distribution and mean length with shear rate. Additionally, micelle alignment increases with shear, quantified by the orientational distribution function. In conclusion, these findings provide experimental evidence for flow-induced alignment and scission, offering a new framework for understanding shear-induced phenomena in micellar systems.
Here, we have developed a model for the finite deformation thermomechanical response of α-cyclotrimethylene trinitramine (RDX). Our model accounts for nonlinear thermoelastic lattice deformation through a free energy-based equation of state developed by Cawkwell et al. (2016) in combination with temperature and pressure dependent elastic constants, as well as dislocation-mediated plastic slip on a set of slip systems motivated by experimental observation. The kinetics of crystal plasticity are modeled using the Orowan equation relating slip rate to dislocation density and the dislocation velocity developed by Austin and McDowell (2011), which naturally accounts for transition from thermally activated to dislocation drag limited regimes. Evolution of dislocation density is specified in terms of local ordinary differential equations reflecting dislocation–dislocation interactions. This paper presents details of the theory and parameterization of the model, followed by discussion of simulations of flyer plate impact experiments. Impact conditions explored within this combined simulation and experimental effort span shock pressures ranging from 1 to 3 GPa for four crystallographic orientations and multiple specimen thicknesses. Simulation results generated using this model are shown to be in strong agreement with velocimetry measurements from the corresponding plate impact experiments. Finally, simulation results are used to motivate conclusions about the nature of dislocation-mediated plasticity in RDX.
Recent research results by the deep-Earth geoscience and astronomy communities have revealed a wealth of interesting and outstanding fundamental science questions about the interiors of terrestrial planets and exoplanets including the origin of the magnetic field in the iron core and its impact on the evolution of life, the alloying of light elements on physics and chemistry of the planet’s dynamic processes, and the discovery of super-rotation and heterogeneous behavior of the inner core. Resolving these questions requires a first-hand experimental database at relevant pressure-temperature (P-T) conditions, but is technically challenging using static diamond anvil cell (DAC) and dynamic shock wave efforts alone, due to their limited P-T conditions and analytical capabilities. However, the recent advent of new capabilities of Sandia’s Z-Machine, coupled with our recent developments in in-situ ellipsometry at the UT Austin and Sandia National Laboratory and first-principles calculations and geodynamic modelling capabilities at UC Berkeley, motivates the joint collaborative effort presented here. In this collaborative research, we will use the capabilities of Sandia’s Z-Machine to investigate the elastic, thermal transport and melting properties of material relevant to both Earth and exoplanets at their relative P-T conditions. Our long-term research goal is to better understand the physics and dynamics of planetary interiors through interdisciplinary collaborations between physicists, mineral physicists, theorists, geodynamicists, and astrophysicists. The conditions in the Earth and super-Earth can range up to ~300-500 GPa and ~5000-8000 K. We will couple these experiments with a unique set of diagnostics, to include a new ellipsometry capability, in order to sensitively measure conductivity of these materials, and phase changes, including melting. Specifically, the newly demonstrated capability of Z to shock materials to a given P-T along the Hugoniot, and then to apply a pressure ramp taking the material along an isentrope, provides a unique opportunity to obtain P-T conditions not accessible by traditional DAC technology, or through shocks simply along the Hugoniot. Our physics team will perform experiments and analyze results to determine the physics underlying iron alloys as high-energy planetary impactors, classic transition metal alloys, and iron-bearing periclase relevant to the interiors of rocky planets, including exoplanets. The experimental results so analyzed will provide data that our collaborative team of mineral physicists, geodynamics, seismologists, and astrophysicists will apply toward obtaining a fundamental understanding of the physical and chemical states of the terrestrial planets and exoplanets, including their chemical compositions, thermal transport behavior, origin of magnetic fields, and dynamic evolution of the planet.
Understanding, creating, and manipulating spin polarization of two-dimensional electron gases at complex oxide interfaces present an experimental challenge. For example, despite almost a decade long research effort, the microscopic origin of ferromagnetism in LaAlO 3 /SrTiO 3 heterojunctions is still an open question. Here, by using a prototypical two-dimensional electron gas (2DEG) which emerges at the interface between band insulator SrTiO 3 and antiferromagnetic Mott insulator LaTiO 3 , the experiment reveals the evidence for magnetic phase separation in a hole-doped $\textbf{Ti}$ $d^1$ $\textbf{t}_{2_g}$ system, resulting in spin-polarized 2DEG. The details of electronic and magnetic properties of the 2DEG were investigated by temperature-dependent d.c. transport, angle-dependent X-ray photoemission spectroscopy, and temperature-dependent magnetoresistance. The observation of clear hysteresis in magnetotransport at low magnetic fields implies spin-polarization from magnetic islands in the hole rich LaTiO 3 near the interface. We present these findings to emphasize the role of magnetic instabilities in doped Mott insulators, thus providing another path for designing all-oxide structures relevant to spintronic applications.
A temperature difference between electrons and protons produced in a flaring loop was investigated experimentally by adopting a one-fluid, two-temperature model instead of a single-temperature model. Consideration was given to the case in which flare energy is released in the form of heating of electrons located in the top part of the loop. In this case, a large temperature difference appears in the corona in the energy-input phase of the flare. When the material evaporated from the chromosphere fills the corona, the temperature difference in the loop begins to shrink rapidly from below. Eventually, in the loop apex, the proton temperature exceeds the electron temperature mainly due to cooling of the electrons by conduction down the loop and heating of the protons by compression of the ascending material. In the late phase of the flare (about 15 min from the flare onset), the temperature difference becomes less than 2 pct of the mean temperature of electrons and protons at every point in the loop.
Heavy quark suppression in central Au+Au collisions is expected to be smaller than that of light quarks. However experimental data suggest that they are evenly suppressed. We propose considering fluctuations in the medium as they may lead to high-density regions which in turn can cause a considerable quark suppression at the early stages of the collision evolution. To analyse the overall effect of these fluctuations we perform computer simulations of charm and bottom propagating through the quark-gluon plasma and obtain estimates of the nuclear modification factor R{sub AA}. This quantity gives us information about the heavy quark suppression that can be compared to published experimental data from the STAR experiment.
The possibility of creating an x-ray laser with a two-frequency undulator with the help of the phenomenological model of a single-pass free-electron laser (FEL) that takes into account the beam characteristics and the undulator field is studied. The model is used to analyze the FEL dynamics, and the simulation results are compared with the experimental data. The advantages of using a two-frequency undulator in the single-pass FEL and the possibility of generating powerful x-ray radiation in it are demonstrated. The evolution of power of higher-harmonic generation in the FEL and the bunching coefficient at wavelengths of these harmonics are studied. The possibility of their further amplification until saturation in a cascade FEL matched to higher harmonics of the two-frequency undulator is demonstrated.
Fifty years after Anderson’s resonating valence-bond proposal, the spin-1/2 triangular-lattice Heisenberg antiferromagnet (TLHAF) remains the ultimate platform to explore highly entangled quantum spin states in proximity to magnetic order. Yb-based delafossites are ideal candidate TLHAF materials, which allow experimental access to the full range of applied in-plane magnetic fields. We perform a systematic neutron scattering study of CsYbSe 2 , first proving the Heisenberg character of the interactions and quantifying the second-neighbor coupling. We then measure the complex evolution of the excitation spectrum, finding extensive continuum features near the 120°-ordered state, throughout the 1/3-magnetization plateau and beyond this up to saturation. We perform cylinder matrix-product-state (MPS) calculations to obtain an unbiased numerical benchmark for the TLHAF and spectacular agreement with the experimental spectra. The measured and calculated longitudinal spectral functions reflect the role of multi-magnon bound and scattering states. These results provide valuable insight into unconventional field-induced spin excitations in frustrated quantum materials.
Generating hydrogen from local energy resources such as solar or wind would unlock a low-carbon energy carrier that could be used to reduce greenhouse gas emissions in sectors such as industry and transportation. Yet, the allocation of new or existing power generation solely to hydrogen production remains contentious due to disputes regarding emissions accounting. Photocatalytic (PC) hydrogen production technologies offer a unique solution, as hydrogen is produced directly from solar energy and water, without the need for electricity generation. However, cost projections for all photocatalytic designs to date have suggested that they are not cost competitive compared to conventional electrolysis systems manufactured at scale. Herein, we offer the first illustrative benchmark of cost and carbon intensity of hydrogen produced in a type 2 “Z-scheme” photocatalytic reactor design, which employs suspended semiconducting nanoconductor particles organized into two stacked volumes in a raceway design. The “Z-scheme” system utilizes two separate photoabsorber particles, tuned to drive either the hydrogen evolution reaction or the oxygen evolution reaction individually, connected via a reversible, charge transfer redox couple in solution. Furthermore, the results suggest a highly competitive and scalable technology, that justifies further experimental validation and prototyping in the field.
We develop a theory for the experimentally observed formation of multiple quantum dots (QDs) in strained-layer heteroepitaxy based on surface morphological stability analysis of a coherently strained epitaxial thin film on a crystalline substrate. Using a fully nonlinear model of surface morphological evolution that accounts for a wetting potential contribution to the epitaxial film's free energy as well as surface diffusional anisotropy, we demonstrate the formation of multiple QD patterns in self-consistent dynamical simulations of the evolution of the epitaxial film surface perturbed from its planar state. The simulation predictions are supported by weakly nonlinear analysis of the epitaxial film surface morphological stability. We find that, in addition to the Stranski-Krastanow instability, long-wavelength perturbations from the planar film surface morphology can trigger a nonlinear instability, resulting in the splitting of a single QD into multiple QDs of smaller sizes, and predict the critical wavelength of the film surface perturbation for the onset of the nonlinear tip-splitting instability. The theory provides a fundamental interpretation for the observations of “QD pairs” or “double QDs” and other multiple QDs reported in experimental studies of epitaxial growth of semiconductor strained layers and sets the stage for precise engineering of tunable-size nanoscale surface features in strained-layer heteroepitaxy by exploiting film surface nonlinear, pattern forming phenomena.
Advanced Materials and Manufacturing Technologies (AMMT) program under the Department of Energy Office of Nuclear Energy, aims to develop and qualify additively-manufactured materials for nuclear applications. The key challenges to these efforts are the microstructural variabilities observed on the AM products and their impact on the properties and performance of the material in extreme environments. AMMT is using a combination of high-through-put experimental and modeling techniques to accelerate the qualification efforts. Conventionally, in-situ and ex-situ characterizations and testing are performed to correlate different aspects of the AM process to the final product and its performance. However, adopting a trial-and-error approach to experimentally evaluate the vast range of process parameters required to capture the microstructural variabilities is cost-prohibitive. Modeling and simulation provide a comparatively inexpensive way to understand and correlate the microstructural evolution to the processing conditions. The modeling and simulation work-packages within the AMMT program aims to use physics-based and machine learning modeling capabilities to develop a digital twin for AM that can correlate the process conditions to the final product and establish a process-structure-property-performance (PSPP) correlation for AM materials. The melting and subsequent solidification that occurs during the AM process is a complex phenomenon that requires multiscale multiphysics analysis. Idaho National Laboratory’s (INL) Multiphysics Object-Oriented Simulation Environment (MOOSE), specifically the MOOSE Application Library for Advanced Manufacturing UTilitiEs (MALAMUTE) software, provides an ideal platform for developing the multiphysics multiscale model to explore the intricacies of the microstructural evolution during the AM processes within a single framework. Furthermore, given that such full-fidelity simulations can be computationally intensive, reduced order models are necessary to explore the PSPP space for AM materials in an efficient, reliable, and cost-effective way. This work package focuses on understanding the role of process variabilities on the various microstructural characteristics of the AM materials. Microstructures unique to AM materials, such as compositional micro-heterogeneity and dislocation cells, are of particular interest here since they can influence the creep properties and radiation performance. In fiscal year (FY) 24, we significantly advanced upon our work in the last fiscal year, both on physics-based and ML models. The alloy solidification model available in MOOSE has been extended to incorporate the thermodynamic properties and free energy relevant to 316SS. The model demonstrates the Cr segregation that occurs during solidifcation. It is demonstrated that rate of solidification and solute segregation is primarily influence by the cooling rate dictating the level of freezing. This work captures the microstructural variabilities at the subgrain level that are often missing in the part-scale models. With an aim to connect the microstructural evolution model to realistic process conditions, a reduced order model is developed for predicting the thermal conditions around meltpool from high-fidelity process simulations. Furthermore, machine learning approach is used to accelerate the temperature prediction during the AM process. In the following years, MALAMUTE will be used to connect different aspects of the models and quantitatively predict the microstructural evolution. The developed ML-based surrogate model will consider the process conditions as the input to predict the microstructural features in a cost-effective way. The generated microstructures can be used by other work packages under AMMT to evaluate the properties and environmental response of the material at the mesoscale. Thus, this work help identify the key microstructural features at the subgrain level that are significant in property/performance prediction of the AM products. This work will provide inputs to the large-scale process variability models to reevaluate and validate assumptions/simplifications made in the part-scale models. Furthermore, through active learning this work will help identify the data need from both modeling and experimental sides for development of a robust digital twin for AM.
Magnetic skyrmions are topological spin textures that have been observed in bulk magnets and magnetic multilayers. For bulk magnetic materials, their noncollinear spin profiles have often been studied by using Lorentz transmission electron microscopy (TEM). We experimentally utilized Lorentz TEM imaging to study an inversion asymmetric [Pt(1.5nm)/Co(1 nm)/W(1 nm)] 8 heterostructure that exhibits Neel-type skyrmions at zero field. By tracking the evolution of skyrmion diameters as a function of magnetic fields, we determined the strength of the interfacial Dzyaloshinskii-Moriya interaction (DMI). Our results suggest that in situ Lorentz TEM imaging combined with simulations can provide valuable quantitative information about the interfacial DMI strengths, which can be helpful for optimizing skyrmion materials. Furthermore, we show that in theory, Lorentz TEM can identify the spin chirality of Neel-type skyrmions, although an experimental verification is challenging due to the relatively low signal-to-noise ratio.
We investigate properties of carbon–oxygen white dwarfs with respect to the composite uncertainties in the reaction rates using the stellar evolution toolkit, Modules for Experiments in Stellar Astrophysics (MESA) and the probability density functions in the reaction rate library STARLIB. These are the first Monte Carlo stellar evolution studies that use complete stellar models. Focusing on 3 M{sub ⊙} models evolved from the pre main-sequence to the first thermal pulse, we survey the remnant core mass, composition, and structure properties as a function of 26 STARLIB reaction rates covering hydrogen and helium burning using a Principal Component Analysis and Spearman Rank-Order Correlation. Relative to the arithmetic mean value, we find the width of the 95% confidence interval to be ΔM{sub 1TP} ≈ 0.019 M{sub ⊙} for the core mass at the first thermal pulse, Δt{sub 1TP} ≈ 12.50 Myr for the age, Δlog(T{sub c}/K) ≈ 0.013 for the central temperature, Δlog(ρ{sub c}/g cm{sup −3}) ≈ 0.060 for the central density, ΔY{sub e,c} ≈ 2.6 × 10{sup −5} for the central electron fraction, ΔX{sub c}({sup 22}Ne) ≈ 5.8 × 10{sup −4}, ΔX{sub c}({sup 12}C) ≈ 0.392, and ΔX{sub c}({sup 16}O) ≈ 0.392. Uncertainties in the experimental {sup 12}C(α,γ){sup 16}O, triple-α, and {sup 14}N(p,γ){sup 15}O reaction rates dominate these variations. We also consider a grid of 1–6 M{sub ⊙} models evolved from the pre main-sequence to the final white dwarf to probe the sensitivity of the initial–final mass relation to experimental uncertainties in the hydrogen and helium reaction rates.
We continue examining statistical data assimilation (SDA), an inference methodology, to infer solutions to neutrino flavor evolution, for the first time using real - rather than simulated - data. The model represents neutrinos streaming from the Sun's center and undergoing a Mikheyev-Smirnov-Wolfenstein (MSW) resonance in flavor space, due to the radially-varying electron number density. The model neutrino energies are chosen to correspond to experimental bins in the Sudbury Neutrino Observatory (SNO) and Borexino experiments, which measure electron-flavor survival probability at Earth. In conclusion, the procedure successfully finds consistency between the observed fluxes and the model, if the MSW resonance - that is, flavor evolution due to solar electrons - is included in the dynamical equations representing the model.
Highlights: • A CFD two-scale model is formulated to simulate heavy metal vaporization from waste incineration in fluidized beds. • MSW particle is modelled with the macroscopic particle model. • Influence of bed dynamics on HM vaporization is included. • CFD predicted results agree well with experimental data reported in literature. • This approach may be helpful for fluidized bed reactor modelling purposes. - Abstract: Municipal Solid Waste Incineration (MSWI) in fluidized bed is a very interesting technology mainly due to high combustion efficiency, great flexibility for treating several types of waste fuels and reduction in pollutants emitted with the flue gas. However, there is a great concern with respect to the fate of heavy metals (HM) contained in MSW and their environmental impact. In this study, a coupled two-scale CFD model was developed for MSWI in a bubbling fluidized bed. It presents an original scheme that combines a single particle model and a global fluidized bed model in order to represent the HM vaporization during MSW combustion. Two of the most representative HM (Cd and Pb) with bed temperatures ranging between 923 and 1073 K have been considered. This new approach uses ANSYS FLUENT 14.0 as the modelling platform for the simulations along with a complete set of self-developed user-defined functions (UDFs). The simulation results are compared to the experimental data obtained previously by the research group in a lab-scale fluid bed incinerator. The comparison indicates that the proposed CFD model predicts well the evolution of the HM release for the bed temperatures analyzed. It shows that both bed temperature and bed dynamics have influence on the HM vaporization rate. It can be concluded that CFD is a rigorous tool that provides valuable information about HM vaporization and that the original two-scale simulation scheme adopted allows to better represent the actual particle behavior in a fluid bed incinerator.
A novel reactive transport model has been developed to examine the processes that affect fracture evolution in a carbonate-rich shale. An in situ synchrotron X-ray microtomography experiment, flowing CO 2 saturated water through a single fracture mini-core of Niobrara Shale provided the experimental observations for the development and testing of the model. The phenomena observed included the development of a porous altered layer, flow channeling, and increasingly limited calcite dissolution. The experimental observations cannot be explained by models that consider only mineral dissolution and development of an altered layer. The difference between the fracture volume change recorded by the microtomography images and what would be expected from mineral dissolution alone suggest that there is erosion of the altered layer as it develops. The numerical model includes this additional mechanism, with the erosion rate based on the thickness of the altered layer, and successfully captures the evolution of the geochemical reactions and morphology of the fracture. The findings imply that the abundance (with a threshold of approximately 35%) and reactivity of the rapidly reacting mineral control the development and erodibility of the altered layer on the fracture surfaces, and therefore fracture opening.