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At least 1,477 records · Page 82

Gravitational Effects on Near Field Flow Structure of Low Density Gas Jets

Experiments were conducted in Earth gravity and microgravity to acquire quantitative data on near field flow structure of helium jets injected into air. Microgravity conditions were simulated in the 2.2-second drop tower at NASA Glenn Research Center. The jet flow was observed by quantitative rainbow schlieren deflectometry, a non-intrusive line of site measurement technique for the whole field. The flow structure was characterized by distributions of angular deflection and helium mole percentage obtained from color schlieren images taken at 60 Hz. Results show that the jet flow was significantly influenced by the gravity. The jet in microgravity was up to 70 percent wider than that in Earth gravity. The jet flow oscillations observed in Earth gravity were absent in microgravity, providing direct experimental evidence that the flow instability in the low density jet was buoyancy induced. The paper provides quantitative details of temporal flow evolution as the experiment undergoes a change in gravity in the drop tower.

Yep, Tze-Wing↗

Precursor Selection for Property Optimization in Biomorphic SiC Ceramics

Biomorphic SiC ceramics have been fabricated using different wood precursors. The evolution of volume, density and microstructure of the woods, carbon performs, and final SiC products are systematically studied in order to establish experimental guidelines that allow materials selection. The wood density is a critical characteristic, which results in a particular final SiC density, and the level of anisotropy in mechanical properties in directions parallel (axial) and perpendicular (radial) to the growth of the wood. The purpose of this work is to explore experimental laws that can help choose a type of wood as precursor for a final SiC product, with a given microstructure, density and level of anisotropy. Preliminary studies of physical properties suggest that not only mechanical properties are strongly anisotropic, but also electrical conductivity and gas permeability, which have great technological importance.

Varela-Feria, F. M.↗

Gravitational Effects on Near Field Flow Structure of Low Density Gas Jets

Experiments were conducted in Earth gravity and microgravity to acquire quantitative data on near field flow structure of helium jets injected into air. Microgravity conditions were simulated in the 2.2- second drop tower at NASA Glenn Research Center. The jet flow was observed by quantitative rainbow schlieren deflectometry, a non-intrusive line of site measurement technique for the whole field. The flow structure was characterized by distributions of angular deflection and helium mole percentage obtained from color schlieren images taken at 60 Hz. Results show that the jet in microgravity was up to 70 percent wider than that in Earth gravity. The global jet flow oscillations observed in Earth gravity were absent in microgravity, providing direct experimental evidence that the flow instability in the low density jet was buoyancy induced. The paper provides quantitative details of temporal flow evolution as the experiment undergoes change in gravity in the drop tower.

Griffin, D. W.↗

Numerical Predictions of Damage and Failure in Carbon Fiber Reinforced Laminates Using a Thermodynamically-Based Work Potential Theory

A thermodynamically-based work potential theory for modeling progressive damage and failure in fiber-reinforced laminates is presented. The current, multiple-internal state variable (ISV) formulation, referred to as enhanced Schapery theory (EST), utilizes separate ISVs for modeling the effects of damage and failure. Consistent characteristic lengths are introduced into the formulation to govern the evolution of the failure ISVs. Using the stationarity of the total work potential with respect to each ISV, a set of thermodynamically consistent evolution equations for the ISVs are derived. The theory is implemented into a commercial finite element code. The model is verified against experimental results from two laminated, T800/3900-2 panels containing a central notch and different fiber-orientation stacking sequences. Global load versus displacement, global load versus local strain gage data, and macroscopic failure paths obtained from the models are compared against the experimental results.

composite materials↗

AMORE-Isoprene v1.0: A New Reduced Mechanism for Gas-Phase Isoprene Oxidation

Gas-phase oxidation of isoprene by ozone (O 3 ) and the hydroxyl (OH) and nitrate (NO 3 ) radicals significantly impacts tropospheric oxidant levels and secondary organic aerosol formation. The most comprehensive and up-to-date chemical mechanism for isoprene oxidation consists of several hundred species and over 800 reactions. Therefore, the computational expense of including the entire mechanism in large-scale atmospheric chemical transport models is usually prohibitive, and most models employ reduced isoprene mechanisms ranging in size from ∼ 10 to ∼ 200 species. We have developed a new reduced isoprene oxidation mechanism using a directed-graph path-based automated model reduction approach, with minimal manual adjustment of the output mechanism. The approach takes as inputs a full isoprene oxidation mechanism, the environmental parameter space, and a list of priority species which are protected from elimination during the reduction process. Our reduced mechanism, AMORE-Isoprene (where AMORE stands for Automated Model Reduction), consists of 12 species which are unique to the isoprene mechanism as well as 22 reactions. We demonstrate its performance in a box model in comparison with experimental data from the literature and other current isoprene oxidation mechanisms. AMORE-Isoprene's performance with respect to predicting the time evolution of isoprene oxidation products, including isoprene epoxydiols (IEPOX) and formaldehyde, is favorable compared with other similarly sized mechanisms. When AMORE-Isoprene is included in the Community Regional Atmospheric Chemistry Multiphase Mechanism 1.0 (CRACMM1AMORE) in the Community Multiscale Air Quality Model (CMAQ, v5.3.3), O 3 and formaldehyde agreement with Environmental Protection Agency (EPA) Air Quality System observations is improved. O 3 bias is reduced by 3.4 ppb under daytime conditions for O 3 concentrations over 50 ppb. Formaldehyde bias is reduced by 0.26 ppb on average for all formaldehyde measurements compared with the base CRACMM1. There was no significant change in computation time between CRACMM1AMORE and the base CRACMM. AMORE-Isoprene shows a 35 % improvement in agreement between simulated IEPOX concentrations and chamber data over the base CRACMM1 mechanism when compared in the Framework for 0-D Atmospheric Modeling (F0AM) box model framework. This work demonstrates a new highly reduced isoprene mechanism and shows the potential value of automated model reduction for complex reaction systems.

Automated Model Reduction↗

PROGRESS IN THE STUDY OF ION IRRADIATION IN TUNGSTEN

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.

Environmental Molecular Sciences Laboratory↗

Operando X-ray tomography and sub-second radiography for characterizing transport in polymer electrolyte membrane electrolyzer

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.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Scattering insights into shear-induced scission of rod-like micelles

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.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

A dislocation density-based continuum model of the anisotropic shock response of single crystal α-cyclotrimethylene trinitramine

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.

36 MATERIALS SCIENCE↗

ZFSP Proposal: Understanding the Physics and Chemistry of Iron Alloys relevant to the Conditions of Planetary Cores

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.

58 GEOSCIENCES↗

Evolution of ferromagnetism in two-dimensional electron gas of LaTiO 3 /SrTiO 3

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.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Evolution of electron and proton temperatures in a flaring loop. I - A case of thermal heating of electrons

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.

Nagai, F.↗

Generation of X-Ray Radiation in Free-Electron Lasers with Two-Frequency Undulators

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.

43 PARTICLE ACCELERATORS↗

Complete field-induced spectral response of the spin-1/2 triangular-lattice antiferromagnet CsYbSe 2

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.

36 MATERIALS SCIENCE↗

Levelized cost and carbon intensity of solar hydrogen production via water splitting using a scalable and intrinsically safe photocatalytic Z-scheme raceway system

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.

Carbon↗

Theory of multiple quantum dot formation in strained-layer heteroepitaxy

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.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Multiscale and Machine Learning Modeling for Process-informed Microstructure Prediction in Additively Manufactured Materials Using MALAMUTE

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.

36 MATERIALS SCIENCE↗

Quantifying chiral exchange interaction for Néel-type skyrmions via Lorentz transmission electron microscopy

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.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗