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DOE OSTI2023

Training material models using gradient descent algorithms

High temperature design requires accurate constitutive models to describe material inelastic deformation and failure behavior. Oftentimes, calibrating accurate models devolves into the problem of fitting the model parameters against experimental test data. Here, we present the pyopmat package, an open source framework for calibrating constitutive models against experiment data subjected to various loading conditions using machine learning techniques. The package calculates the exact gradient of the model response with respect to the parameters using a combination of automatic differentiation and the adjoint method. Given this exact gradient, we compare the performance of several gradient-based optimization techniques in fitting realistic constitutive models against data. Here, we demonstrate the efficiency and accuracy of our package through example problems using both synthetic data, generated using known parameter sets, under monotonic and cyclic loading conditions and also with an example applying the techniques developed here to actual high temperature creep-fatigue test data.

36 MATERIALS SCIENCE↗

DOE OSTI2015

Single Vocal Cord Irradiation: Image Guided Intensity Modulated Hypofractionated Radiation Therapy for T1a Glottic Cancer: Early Clinical Results

Purpose: To report, from a retrospective analysis of prospectively collected data, on the feasibility, outcome, toxicity, and voice-handicap index (VHI) of patients with T1a glottic cancer treated by a novel intensity modulated radiation therapy technique developed at our institution to treat only the involved vocal cord: single vocal cord irradiation (SVCI). Methods and Materials: Thirty patients with T1a glottic cancer were treated by means of SVCI. Dose prescription was set to 16 × 3.63 Gy (total dose 58.08 Gy). The clinical target volume was the entire vocal cord. Setup verification was done by means of an online correction protocol using cone beam computed tomography. Data for voice quality assessment were collected prospectively at baseline, end of treatment, and 4, 6, and 12 weeks and 6, 12, and 18 months after treatment using VHI questionnaires. Results: After a median follow-up of 30 months (range, 7-50 months), the 2-year local control and overall survival rates were 100% and 90% because no single local recurrence was reported and 3 patients died because of comorbidity. All patients have completed the intended treatment schedule; no treatment interruptions and no grade 3 acute toxicity were reported. Grade 2 acute dermatitis or dysphagia was reported in only 5 patients (17%). No serious late toxicity was reported; only 1 patient developed temporary grade 2 laryngeal edema, and responded to a short-course of corticosteroid. The VHI improved significantly, from 33.5 at baseline to 9.5 and 10 at 6 weeks and 18 months, respectively (P<.001). The control group, treated to the whole larynx, had comparable local control rates (92.2% vs 100%, P=.24) but more acute toxicity (66% vs 17%, P<.0001) and higher VHI scores (23.8 and 16.7 at 6 weeks and 18 months, respectively, P<.0001). Conclusion: Single vocal cord irradiation is feasible and resulted in maximal local control rate at 2 years. The deterioration in VHI scores was slight and temporary and subsequently improved to normal levels. Long-term follow-up is needed to consolidate these promising results.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

DOE OSTI2022

Parametric dynamic mode decomposition for reduced order modeling

Dynamic Mode Decomposition (DMD) is a model-order reduction approach, whereby spatial modes of fixed temporal frequencies are extracted from numerical or experimental data sets. The DMD low-rank or reduced operator is typically obtained by singular value decomposition of the temporal data sets. For parameter-dependent models, as found in many multi-query applications such as uncertainty quantification or design optimization, the only parametric DMD technique developed was a stacked approach, with data sets at multiple parameter values were aggregated together, increasing the computational work needed to devise low-rank dynamical reduced-order models. Here in this paper, we present two novel approach to carry out parametric DMD: one based on the interpolation of the reduced-order DMD eigen-pair and the other based on the interpolation of the reduced DMD (Koopman) operator. Numerical results are presented for diffusion-dominated nonlinear dynamical problems, including a multiphysics radiative transfer example. All three parametric DMD approaches are compared.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

A new re-redistribution scheme for weighted state redistribution with adaptive mesh refinement

State redistribution (SRD) is a recently developed technique for stabilizing cut cells that result from finite-volume embedded boundary methods. SRD has been successfully applied to a variety of compressible and incompressible flow problems. When used in conjunction with adaptive mesh refinement (AMR), additional steps are needed to preserve the accuracy and conservation properties of the solution if the embedded boundary is not restricted to a single level of the mesh hierarchy. In this work, we extend the weighted state redistribution algorithm to cases where cut cells live at or near a coarse-fine interface within the domain. Here, we present numerical results that demonstrate that the algorithm is conservative when the coarse-fine interface intersects the embedded boundary. Additionally we compare the numerical solution of the Sod shock tube problem in an inclined cylinder with the analytic solution, and we compare the simulation of a shock hitting a cylindrical obstacle with experimental data. Finally we demonstrate the methodology for simulation of the multicomponent compressible Navier-Stokes equations in a piston-bowl geometry, and discuss the computational efficiency gained by not requiring the entire embedded boundary to be defined at the finest level.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2017

Recent advances in the detection of specific natural organic compounds as carriers for radionuclides in soil and water environments, with examples of radioiodine and plutonium

Among the key environmental factors influencing the fate and transport of radionuclides in the environment is natural organic matter (NOM). While this has been known for decades, there still remains great uncertainty in predicting NOM-radionuclide interactions because of lack of understanding of radionuclide interactions with the specific organic moieties within NOM. Furthermore, radionuclide-NOM studies conducted using modelled organic compounds or elevated radionuclide concentrations provide compromised information related to true environmental conditions. Thus, sensitive techniques are required not only for the detection of radionuclides, and their different species, at ambient and/or far-field concentrations, but also for potential trace organic compounds that are chemically binding these radionuclides. GC-MS and AMS techniques developed in our lab are reviewed in this paper that aim to assess how two radionuclides, iodine and plutonium, form strong bonds with NOM by entirely different mechanisms; iodine tends to bind to aromatic functionalities, whereas plutonium binds to N-containing hydroxamate siderophores at ambient concentrations. While low-level measurements are a prerequisite for assessing iodine and plutonium migration at nuclear waste sites and as environmental tracers, it is necessary to determine their in-situ speciation, which ultimately controls their mobility and transport in natural environments. Finally and more importantly, advanced molecular-level instrumentation (e.g., nuclear magnetic resonance (NMR) and Fourier-transform ion cyclotron resonance coupled with electrospray ionization (ESI-FTICRMS) were applied to resolve either directly or indirectly the molecular environments in which the radionuclides are associated with the NOM.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Fast-rate joining of thermoplastic composites using integrated additive manufacturing and compression molding process

The integration of additive manufacturing (AM) technology with compression molding (CM), has emerged as a high-performance composite manufacturing technology in recent years. In the AM-CM process, quickly deposited AM preform on a mold undergoes a rapid compaction cycle to fabricate structurally robust composite parts due to highly controlled fiber alignment (from AM) and reduced porosity (from CM). Currently, AMCM-based part size is limited by the size of the mold volume, thus posing a challenge to manufacture scalable parts. Here, this work focuses on joining techniques developed to enable fast rate joining of short fiber-reinforced thermoplastic composite parts using the AM-CM process. Acrylonitrile butadiene styrene resin reinforced with 20 wt% short carbon fiber composites was printed onto a flat mold and pressed under a hydraulic press. Fabricated panels were joined by the (a) mechanical impression at the joining interface and (b) over-molded continuous carbon fiber (CCF) sheet. Tensile tests were performed to characterize the joining strength of both mechanical impression-based joints and CCF over molded joints. Among the mechanical impression-based joints, a U-shape channel allowed the fibers to flow between two joint parts, and 280 % increased mechanical properties were observed. The continuous carbon fiber-based over molded joint CCF showed 350 % increase in tensile strength compared to the butt joints.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Functional properties of Yttrium Iron Garnett thin films on graphene-coated Gd 3 Ga 5 O 12 for remote epitaxial transfer

Remote epitaxial growth via a graphene interlayer and subsequent mechanical exfoliation of a free-standing membrane is a recently developed technique used to transfer complex oxide thin films onto non-native substrates to form heterogeneously integrated structures for various device applications. One such oxide is Yttrium Iron Garnet (YIG), a material of choice for a wide range of magnetoelectric and spintronic devices owing to its strong magnetic properties and low microwave losses. YIG is predominantly grown on lattice matched Gadolinium Gallium Garnet (GGG) substrates, but by utilizing the remote epitaxy technique, high quality YIG films can be transferred from GGG onto another substrate such as piezoelectric Lithium Niobate (LN). Mechanical strain coupling between the layers and magnetostrictive nature of YIG would allow for the investigation of the interplay in YIG/LN structures leading to the design of novel frequency agile magneto-acoustic devices. In this study functional properties of a YIG film grown using PLD on graphene-coated GGG substrate were investigated and compared to traditional YIG on GGG. Both materials were characterized in terms of crystal structure, surface morphology, FMR and Gilbert damping, and Raman and XAS spectroscopy. Further, it was found that YIG on graphene-coated GGG exhibits significantly higher microwave losses than standard YIG on GGG (FMR linewidth 30.9 vs 2.1 Oe at 10 GHz, and Gilbert damping coefficient 15.4x10 -4 vs 3.4x10 -4 respectively), which was attributed to increased concentration of Fe 2+ cations in YIG/Graphene/GGG. While the damping is higher in these studied films compared to YIG grown directly on GGG, the resulting properties are still very favorable compared to many other competing materials which can be grown without the need for lattice matched substrates, such as metallic ferromagnets.

36 MATERIALS SCIENCE↗

DOE OSTI2018

Ultrasound assisted sonochemically engineered effective red luminescent labeling agent for high resolution visualization of latent fingerprints

Highlights: • BaTiO{sub 3}:Eu{sup 3+} NPs were prepared by facile bio-template assisted sonochemical route. • The obtained samples displayed superstructures of various regular morphological shapes. • The optimized product was used for forensic and anti-counterfeiting applications. • CIE, CCT studies indicate the present phosphor was highly useful in LED’s. - Abstract: Nanoscience and technology finds wide range of benefits in the area of surface based science due to its nano size and high surface area. This offers new potentials in surface-based science comprising latent fingerprint (LFP) and to develop luminescent ink for anti-counterfeiting applications. Due to high backward hindrance, low sensitivity, complicated setup, and poor universality of traditionally developed techniques were main drawbacks for the visualization of LFPs. To overcome these problems, we explored the superstructures (SS) of europium ions doped BaTiO{sub 3} nanophosphors (NPs) prepared via sonochemical route with bio-template as surfactant for the detection of LFPs and as an anti-counterfeiting ink. The morphologies of SS were highly dependent on the concentration of Aloe vera (A.V.) gel as well as ultrasound irradiation time. The obtained SS displayed pure red emission which corresponds to the {sup 5}D{sub 0} → {sup 7}F{sub J} transitions of Eu{sup 3+} ions under UV light. The results clearly evident that the optimized BaTiO{sub 3}:Eu{sup 3+} NPs will create a new prospect for research in LFPs visualization and anti-counterfeiting technology.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

DOE OSTI2024

A structural underpinning of the lower critical solution temperature (LCST) behavior behind temperature-switchable liquids

In this work, we use state-of-the-art X-ray scattering and molecular dynamics to analyze amine-water mixtures that show the unusual lower critical solution temperature (LCST) behavior. The goal is to provide direct experimental evidence for the entropy-lowering molecular cluster formation hypothesized as necessary for LCST behavior. Differential wide-angle X-ray scattering and pair distribution analysis and small-angle X-ray scattering measurements were combined with molecular modeling and liquid-liquid equilibrium measurements, revealing direct experimental evidence for the hypothesis. However, the response of the amine phase to accommodating water is even more subtle than the simple hypothesis suggests, with the formation of robust nanoscale reverse micelles. The techniques developed in this paper can be expected to yield insights in the use of temperature-switchable liquids in solvent extraction and other separations, and the stabilization of organelles in living cells that do not have physical membranes but do require compositional gradients to operate.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Cold air quench control of local crystallization environment in fully air-processed carbon-based perovskite solar cells

Carbon-based perovskite solar cells (C-PSCs) present a low-cost route to efficient photovoltaic technology. Gas quenching is an essential process commonly used for solvent extraction in scalable module fabrication using solution processes, but film quality remains highly sensitive to the localized environmental processing temperature, especially during intermediate phase transitions before perovskite film high temperature annealing. In this study, we introduce a cold air quench strategy to precisely control the local crystallization temperature that simultaneously promotes uniform crystallization and facilitates strain relaxation in fully air-processed C-PSCs. It is found that implementing dry air at 10 °C as the quenching gas yields a champion power conversion efficiency (PCE) of 20.52 %, with preferential (110) orientation and reduced, homogenized in-plane strain. This newly developed technique of a cost-effective low temperature air quenching process also enhances carrier lifetime, reduces interface recombination, and improves charge extraction. Furthermore, this work presents cold air quenching as a scalable, economic method to control perovskite crystallization and strain in C-PSC fabrication, advancing the industrial viability of high-performance perovskite modules.

14 SOLAR ENERGY↗

DOE OSTI2017

High energy neutron transmission analysis of dry cask storage

Since the U.S. currently only approves of storing used nuclear fuel in pools or dry casks, the demand for dry cask storage is on the rise due to the continuous operation of currently existing nuclear plants which are reaching or have reached the capacity of their used fuel pools. With the rising demand comes additional pressure to ensure the integrity of dry cask systems. Visual inspection is costly and man-power intensive, so alternative nondestructive testing techniques are desired to insure the continued safe and effective storage of fuel. One such approach being investigated by the University of Florida is neutron based computed tomography. Simulations in MCNP are preformed where D-T energy neutrons are transmitted through the dry cask and measured on the opposite side. If the transmitted signal is clear enough, the interior of the cask can be reconstructed from the measurement of the alterations of neutron signal intensity using standard mathematical techniques developed for medical imaging. Preliminary efforts show a correlation between energy and number of scatters (which is an indication of retention of position information). Work is ongoing to quantify if the correlation is strong enough that an energy discriminator may be used as a filter in future image reconstruction. The calculated transmission probability suggests that an image could be reconstructed with a week of scanning.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2022

Improvement of the AC orbit bump method of local kick factor measurement using reference bunches

Here we have improved the AC orbit bump technique of local kick factor measurement. This technique, developed at NSLS-II a few years ago, is based on local sine-wave excitation of the electron beam by four fast correctors adjacent to the impedance location. By implementing reference bunches and the time gate function of beam position monitors, we are now able to measure the AC orbits of bunches with different intensities simultaneously. This improvement allows us to obtain the impedance-driven orbit distortion in a single measurement, significantly improving the measurement accuracy and reducing the measurement time.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Collimated phase measuring deflectometry II: Re-design of the optical layout for high-curvature surfaces

Collimated phase measuring deflectometry (CPMD) is an optical metrology technique developed to improve upon traditional phase measuring deflectometry (PMD). CPMD utilizes telecentric imaging and collimated structured light illumination to eliminate the height-slope ambiguity present in traditional PMD measurements. After the publication of the first CPMD paper, efforts began to optimize the optical layout of the CPMD system. The first proposed change, and the one detailed in this work, was to move the Fourier transform (FT) lens closer to the surface under test (SUT). Moving the FT lens closer to the SUT meant that for a given FT lens diameter, a larger range of surface slopes on the SUT could be measured. This change to the optical layout was not trivial and introduced at least two concerns that had to be addressed: telecentricity in the imaging path and possible ghost reflections from the re-located FT lens. Here, in this work, we examine how these concerns were addressed and present results showing that the revised optical layout is capable of measurement results at least as good as the original CPMD optical layout. We also demonstrate the increased slope measuring range of the revised optical layout.

47 OTHER INSTRUMENTATION↗

DOE OSTI2019

Saddle point approaches in strong field physics and generation of attosecond pulses

Attoscience is the emerging field that accesses the fastest electronic processes occurring at the atomic and molecular length scales with attosecond (1 as = 10 –18 s) time resolution having wide ranging physical, chemical, material science and biological applications. The quintessential and one of the most fundamental processes in this domain is the generation of phase locked XUV attosecond pulses. The theoretical approach to understand the process incorporates a fully quantum or semi classical or relativistic description of coherent charge dynamics in intense ultrashort electromagnetic fields driving a quantum system (an atom, a molecule, solid band gap materials or surface plasmas). Modelling of such physical and dynamical systems in science and also in many other branches often leads to equations represented in terms of complex multi-dimensional integrals. These integrals can often be solved using the stationary phase approximation, which leads to a series of equations identifying the points in the multi-dimensional space, having most significant contributions in their evaluation. These points are usually indicated as saddle points. The description of the dynamics of quantum mechanical or relativistic systems that results from such an approach enables near to classical physics intuitive perceptions of the processes under investigation. Thus, the saddle point methods are very powerful and valuable general theoretical tools to obtain asymptotic expressions of such solutions and help also to gain physical insights on the underlying phenomena. Such techniques developed in the past have been adapted to study the emission of as pulses by different physical systems and have been widely employed in calculating and estimating the response of matter to intense electromagnetic pulses on ultrafast time scales. Here we provide an extensive disposition of the saddle point approaches unifying their ubiquitous applications within the domain of attoscience valid for simple atomic to more complex condensed matter systems undergoing ultrafast dynamics and present current trends and advancements in the field. In this review we would delineate the methodology, present a synthesis of seminal works and describe the state of the art applications. Finally we also address ultrashort time dynamics of novel materials that have gained much attention recently, namely lower dimensional material systems and micro-plasma systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2017

Identification and Analysis of Partial Shading Breakdown Sites in CuIn x Ga (1-x) Se 2 Modules

In this paper, CuIn x Ga (1-x) (CIGS) mini-modules are stressed under reverse bias, resembling partial shading conditions, to predict and characterize where failures occur. Partial shading can cause permanent damage in the form of 'wormlike' defects on thin-film modules due to thermal runaway. This results in module-scale power losses. We have used dark lock-in thermography (DLIT) to spatially observe localized heating when reverse-bias breakdown occurs on various CIGS mini-modules. For better understanding of how and where these defects originated and propagated, we have developed techniques where the current is limited during reverse-bias stressing. This allows for DLIT-based detection and detailed studying of the region where breakdown is initiated before thermal runaway leads to permanent damage. Statistics of breakdown sites using current-limited conditions has allowed for reasonable identification of the as-grown defects where permanent breakdown will likely originate. Scanning electron microscope results and wormlike defect analysis show that breakdown originates in defects such as small pits, craters, or cracks in the CIGS layer, and the wormlike defects propagate near the top CIGS interface.

14 SOLAR ENERGY↗

DOE OSTI2019

Homonuclear dipolar recoupling of arbitrary pairs in multi-spin systems under magic angle spinning: A double-frequency-selective ZQ-SEASHORE experiment

We introduce a useful method for measuring the internuclear distances within arbitrarily selected pairs of like nuclei in dipolar-coupled multi-spin systems. The approach uses a combination of the zero-quantum shift-evolution-assisted selective homonuclear recoupling (ZQ-SEASHORE) technique developed by Hu and Tycko [ J. Chem. Phys. 2009, 131, 045101] and double-frequency-selective radio-frequency pulse. The double-frequency-selective pulse inverts polarizations of two spins simultaneously, and thus applications of the method presented here are only limited by the spectral resolution, and not by the number of interacting spins. Our experiments demonstrate the validity of the method and present analytical expressions for the dephasing curve.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2016

Current status and future directions for in situ transmission electron microscopy

This review article discusses the current and future possibilities for the application of in situ transmission electron microscopy to reveal synthesis pathways and functional mechanisms in complex and nanoscale materials. The findings of a group of scientists, representing academia, government labs and private sector entities (predominantly commercial vendors) during a workshop, held at the Center for Nanoscale Science and Technology-National Institute of Science and Technology (CNST-NIST), are discussed. We provide a comprehensive review of the scientific needs and future instrument and technique developments required to meet them.

Taheri, Mitra L.↗

DOE OSTI2021

Toward quantum computing for high-energy excited states in molecular systems: quantum phase estimations of core-level states

This paper explores the utility of the quantum phase estimation (QPE) in calculating high-energy excited states characterized by promotions of electrons occupying inner energy shells. These states have been intensively studied over the last few decades especially in supporting the experimental effort at light sources. Results obtained with the QPE are compared with various high-accuracy many-body techniques developed to describe core-level states. The feasibility of the quantum phase estimator in identifying classes of challenging shake-up states characterized by the presence of higher-order excitation effects is also discussed.

Bauman, Nicholas P.↗