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DOE OSTI2016

In-line three-dimensional holography of nanocrystalline objects at atomic resolution

We report that resolution and sensitivity of the latest generation aberration-corrected transmission electron microscopes allow the vast majority of single atoms to be imaged with sub-Ångstrom resolution and their locations determined in an image plane with a precision that exceeds the 1.9-pm wavelength of 300 kV electrons. Such unprecedented performance allows expansion of electron microscopic investigations with atomic resolution into the third dimension. Here we show a general tomographic method to recover the three-dimensional shape of a crystalline particle from high-resolution images of a single projection without the need for sample rotation. The method is compatible with low dose rate electron microscopy, which improves on signal quality, while minimizing electron beam-induced structure modifications even for small particles or surfaces. Lastly, we apply it to germanium, gold and magnesium oxide particles, and achieve a depth resolution of 1–2 Å, which is smaller than inter-atomic distances.

36 MATERIALS SCIENCE↗

DOE OSTI2019

A Kriging-Based Approach to Autonomous Experimentation with Applications to X-Ray Scattering

Abstract Modern scientific instruments are acquiring data at ever-increasing rates, leading to an exponential increase in the size of data sets. Taking full advantage of these acquisition rates will require corresponding advancements in the speed and efficiency of data analytics and experimental control. A significant step forward would come from automatic decision-making methods that enable scientific instruments to autonomously explore scientific problems—that is, to intelligently explore parameter spaces without human intervention, selecting high-value measurements to perform based on the continually growing experimental data set. Here, we develop such an autonomous decision-making algorithm that is physics-agnostic, generalizable, and operates in an abstract multi-dimensional parameter space. Our approach relies on constructing a surrogate model that fits and interpolates the available experimental data, and is continuously refined as more data is gathered. The distribution and correlation of the data is used to generate a corresponding uncertainty across the surrogate model. By suggesting follow-up measurements in regions of greatest uncertainty, the algorithm maximally increases knowledge with each added measurement. This procedure is applied repeatedly, with the algorithm iteratively reducing model error and thus efficiently sampling the parameter space with each new measurement that it requests. We validate the method using synthetic data, demonstrating that it converges to faithful replica of test functions more rapidly than competing methods, and demonstrate the viability of the approach in an experimental context by using it to direct autonomous small-angle (SAXS) and grazing-incidence small-angle (GISAXS) x-ray scattering experiments.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Sparse optimization of two-dimensional terahertz spectroscopy

Two-dimensional terahertz spectroscopy (2DTS) is a low-frequency analog of two-dimensional optical spectroscopy that is rapidly maturing as a probe of a wide variety of condensed matter systems. However, a persistent problem with 2DTS is the long experimental acquisition times, which prevent its broader adoption. A potential solution, requiring no increase in experimental complexity, is signal reconstruction via compressive sensing. In this work, we apply the sparse exponential mode analysis (SEMA) technique to 2DTS of a cuprate superconductor. We benchmark the performance of the algorithm in reconstructing terahertz nonlinearities and find that SEMA reproduces the asymmetric photon echo line shapes at sampling rates as low as 10%, reaching the reconstruction noise floor at sampling rates beyond 20%–30%. The success of SEMA in reproducing such subtle, asymmetric line shapes confirms compressive sensing as a general method to accelerate 2DTS and multidimensional spectroscopies more broadly.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2018

Secondary Active Rectifier Control Scheme for a Wireless Power Transfer System with Double-Sided LCC Compensation Topology

This paper proposes a secondary control method using an active rectifier for a double-sided LCC tuned wireless power transfer system (WPT) to reduce the communication requirements of the system. As the active rectifier regulates the output power with a constant primary coil current, the secondary circulating time interval is adjusted while maintaining a unity power factor. First, circuit modelling and sensitivity analyses for the voltage gain, input impedance, coil current rating and power transfer are investigated with a design example of 20kW WPT. Subsequently, the control scheme is developed by considering the four operation modes with the phase difference as the control variable. To prove the effectiveness of the proposed control method, a simulation model is built, and the results demonstrate good dynamic performance with high accuracy for voltage regulation. Compared with the conventional secondary control, it improves the performance of the system along with a well-developed converter gain by maintaining the equivalent load resistive and reduced circulating time intervals, which further improves the system efficiency. The proposed system also eliminates the need for an additional de/de converter on the secondary side.

Zou, Shenli↗

DOE OSTI2022

Modeling mesoscale fission gas behavior in UO2 by directly coupling the phase field method to spatially resolved cluster dynamics

Abstract Fission gas release within uranium dioxide nuclear fuel occurs as gas atoms diffuse through grains and arrive at grain boundary (GB) bubbles; these GB bubbles grow and interconnect with grain edge bubbles; and grain edge tunnels grow and connect to free surfaces. In this study, a hybrid multi-scale/multi-physics simulation approach is presented to investigate these mechanisms of fission gas release at the mesoscale. In this approach, fission gas production, diffusion, clustering to form intragranular bubbles, and re-solution within grains are included using spatially resolved cluster dynamics in the Xolotl code. GB migration and intergranular bubble growth and coalescence are included using the phase field method in the MARMOT code. This hybrid model couples Xolotl to MARMOT using the MultiApp and Transfer systems in the MOOSE framework, with Xolotl passing the arrival rate of gas atoms at GBs and intergranular bubble surfaces to MARMOT and MARMOT passing evolved GBs and bubble surface positions to Xolotl. The coupled approach performs well on the two-dimensional simulations performed in this work, producing similar results to the standard phase field model when Xolotl does not include fission gas clustering or re-solution. The hybrid model performs well computationally, with a negligible cost of coupling Xolotl and MARMOT and good parallel scalability. The hybrid model predicts that intragranular fission gas clustering and bubble formation results in up to 70% of the fission gas being trapped within grains, causing the increase in the intergranular bubble fraction to slow by a factor of six. Re-solution has a small impact on the fission gas behavior at 1800 K but it has a much larger impact at 1000 K, resulting in a twenty-times increase in the concentration of single gas atoms within grains. Due to the low diffusion rate, this increase in mobile gas atoms only results in a small acceleration in the growth of the intergranular bubble fraction. Finally, the hybrid model accounts for migrating GBs sweeping up gas atoms. This results in faster intergranular bubble growth with smaller initial grain sizes, since the additional GB migration results in more immobile gas clusters reaching GBs.

Kim, Dong-Uk↗

DOE OSTI2014

Experimental Design for a Macrofoam-Swab Study Relating the Recovery Efficiency and False Negative Rate to Low Concentrations of Two Bacillus anthracis Surrogates on Four Surface Materials

This report describes the experimental design for a laboratory study to quantify the recovery efficiencies and false negative rates of a validated, macrofoam-swab sampling method for low concentrations of Bacillus anthracis Sterne (BAS) and Bacillus atrophaeus (BG) spores on four surface materials (stainless steel, glass, vinyl tile, plastic light cover panel). Two analytical methods (culture and polymerase chain reaction) will be used. Only one previous study has investigated how the false negative rate depends on test factors. The surrogates BAS and BG have not been tested together in the same study previously. Hence, this study will provide for completing gaps in the available information on the performance of macrofoam-swab sampling at low concentrations.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Summary of the CeC Experiment in RHIC Run 21

The coherent electron cooling (CeC) experiment at RHIC is crucial for determining the feasibility of this technique for cooling the hadron beam in the electron-ion collider (EIC) and reaching the luminosity of 10 34 cm -1 s -1 . During RHIC Run 21, various progresses have been made including successfully commissioning the time resolved diagnostic beam line (TRDBL), achieving the key performance parameters (KPP) of the system and the development of novel methods for accurate alignment of the electron beam with the ion beam. While the longitudinal cooling of the ion beam with cooling time of 100 hours was observed during Run 21, it was related to the traditional electron cooling since the cooling rate was not as sensitive to the energy of the electron beam as what one would expect from the CeC. In Run 21, we were not able to observe the longitudinal cooling of the ion beam caused by CeC and the main challenges are identified as the insufficient stability of the electrons' energy. The sources of the energy jitter have been identified and we are making improvements to the stability of the CeC system for Run 22.

43 PARTICLE ACCELERATORS↗

DOE OSTI2022

Electric Vehicle Managed Charging: Forward-Looking Estimates of Bulk Power System Value

When and where electric vehicle charging occurs has significant implications for power systems supporting widespread electric vehicle deployment with high shares of wind and solar generation. Numerous studies have estimated the value of scheduling or otherwise managing electric vehicle charging in such power systems. This study improves on those earlier works by leveraging detailed simulation models for electric vehicle adoption, electric vehicle use, electric vehicle charging, and bulk power system operations; and linking them with methods for describing charging flexibility at both the individual vehicle and aggregate levels. This study closely analyzes electric vehicle managed charging (EVMC) performance along the dimensions of flexibility type (within-charging session or within-week scheduling), dispatch mechanism (direct load control or one of several price-based mechanisms), and participation rate, under the assumptions of ubiquitous chargers and all trips completed on time. The study is located in a passenger light-duty vehicle adoption scenario with 100% electric vehicle sales by 2035, and in an envisioned 2038 New England power system for which within-region generation is 84% clean.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2018

Methods of growing CdTe-based materials at high rates

Systems and methods for growing high-quality CdTe-based materials at high growth rates are provided. According to an aspect of the invention, a method includes depositing a first CdTe-based layer on a CdTe-based template at a rate of greater than 1 .mu.m/min. Each of the first CdTe-based layer and the CdTe-based template has a single-crystal structure and/or a large-grain polycrystalline structure. The depositing is performed by physical vapor deposition.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Risk Ratio and Risk Difference Estimation in Case-cohort Studies

Background: In case-cohort studies with binary outcomes, ordinary logistic regression analyses have been widely used because of their computational simplicity. However, the resultant odds ratio estimates cannot be interpreted as relative risk measures unless the event rate is low. The risk ratio and risk difference are more favorable outcome measures that are directly interpreted as effect measures without the rare disease assumption. Methods: We provide pseudo-Poisson and pseudo-normal linear regression methods for estimating risk ratios and risk differences in analyses of case-cohort studies. These multivariate regression models are fitted by weighting the inverses of sampling probabilities. Also, the precisions of the risk ratio and risk difference estimators can be improved using auxiliary variable information, specifically by adapting the calibrated or estimated weights, which are readily measured on all samples from the whole cohort. Finally, we provide computational code in R (R Foundation for Statistical Computing, Vienna, Austria) that can easily perform these methods. Results: Through numerical analyses of artificially simulated data and the National Wilms Tumor Study data, accurate risk ratio and risk difference estimates were obtained using the pseudo-Poisson and pseudo-normal linear regression methods. Also, using the auxiliary variable information from the whole cohort, precisions of these estimators were markedly improved. Conclusion: The ordinary logistic regression analyses may provide uninterpretable effect measure estimates, and the risk ratio and risk difference estimation methods are effective alternative approaches for case-cohort studies. These methods are especially recommended under situations in which the event rate is not low.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2017

Choosing a reliability inspection plan for interval censored data

Reliability test plans are important for producing precise and accurate assessment of reliability characteristics. This paper explores different strategies for choosing between possible inspection plans for interval censored data given a fixed testing timeframe and budget. A new general cost structure is proposed for guiding precise quantification of total cost in inspection test plan. Multiple summaries of reliability are considered and compared as the criteria for choosing the best plans using an easily adapted method. Different cost structures and representative true underlying reliability curves demonstrate how to assess different strategies given the logistical constraints and nature of the problem. Results show several general patterns exist across a wide variety of scenarios. Given the fixed total cost, plans that inspect more units with less frequency based on equally spaced time points are favored due to the ease of implementation and consistent good performance across a large number of case study scenarios. Plans with inspection times chosen based on equally spaced probabilities offer improved reliability estimates for the shape of the distribution, mean lifetime, and failure time for a small fraction of population only for applications with high infant mortality rates. The paper uses a Monte Carlo simulation based approach in addition to the common evaluation based on the asymptotic variance and offers comparison and recommendation for different applications with different objectives. Additionally, the paper outlines a variety of different reliability metrics to use as criteria for optimization, presents a general method for evaluating different alternatives, as well as provides case study results for different common scenarios.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2012

Nonrigid registration-based coronary artery motion correction for cardiac computed tomography

Purpose: X-ray computed tomography angiography (CTA) is the modality of choice to noninvasively monitor and diagnose heart disease with coronary artery health and stenosis detection being of particular interest. Reliable, clinically relevant coronary artery imaging mandates high spatiotemporal resolution. However, advances in intrinsic scanner spatial resolution (CT scanners are available which combine nearly 900 detector columns with focal spot oversampling) can be tempered by motion blurring, particularly in patients with unstable heartbeats. As a result, recently numerous methods have been devised to improve coronary CTA imaging. Solutions involving hardware, multisector algorithms, or {beta}-blockers are limited by cost, oversimplifying assumptions about cardiac motion, and populations showing contraindications to drugs, respectively. This work introduces an inexpensive algorithmic solution that retrospectively improves the temporal resolution of coronary CTA without significantly affecting spatial resolution. Methods: Given the goal of ruling out coronary stenosis, the method focuses on 'deblurring' the coronary arteries. The approach makes no assumptions about cardiac motion, can be used on exams acquired at high heart rates (even over 75 beats/min), and draws on a fast and accurate three-dimensional (3D) nonrigid bidirectional labeled point matching approach to estimate the trajectories of the coronary arteries during image acquisition. Motion compensation is achieved by employing a 3D warping of a series of partial reconstructions based on the estimated motion fields. Each of these partial reconstructions is created from data acquired over a short time interval. For brevity, the algorithm 'Subphasic Warp and Add' (SWA) reconstruction. Results: The performance of the new motion estimation-compensation approach was evaluated by a systematic observer study conducted using nine human cardiac CTA exams acquired over a range of average heart rates between 68 and 86 beats/min. Algorithm performance was based-lined against exams reconstructed using standard filtered-backprojection (FBP). The study was performed by three experienced reviewers using the American Heart Association's 15-segment model. All vessel segments were evaluated to quantify their viability to allow a clinical diagnosis before and after motion estimation-compensation using SWA. To the best of the authors' knowledge this is the first such observer study to show that an image processing-based software approach can improve the clinical diagnostic value of CTA for coronary artery evaluation. Conclusions: Results from the observer study show that the SWA method described here can dramatically reduce coronary artery motion and preserve real pathology, without affecting spatial resolution. In particular, the method successfully mitigated motion artifacts in 75% of all initially nondiagnostic coronary artery segments, and in over 45% of the cases this improvement was enough to make a previously nondiagnostic vessel segment clinically diagnostic.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2016

Absolute calibration of neutron detectors on the C-2U advanced beam-driven FRC

In the C-2U fusion energy experiment, high power neutral beam injection creates a large fast ion population that sustains a field-reversed configuration (FRC) plasma. The diagnosis of the fast ion pressure in these high-performance plasmas is therefore critical, and the measurement of the flux of neutrons from the deuterium-deuterium (D-D) fusion reaction is well suited to the task. Here we describe the absolute, in situ calibration of scintillation neutron detectors via two independent methods: firing deuterium beams into a high density gas target and calibration with a 2 × 10{sup 7} n/s AmBe source. The practical issues of each method are discussed and the resulting calibration factors are shown to be in good agreement. Finally, the calibration factor is applied to C-2U experimental data where the measured neutron rate is found to exceed the classical expectation.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2021

NanoSIP: NanoSIMS Applications for Microbial Biology

High-resolution imaging with secondary ion mass spectrometry (nanoSIMS) has become a standard method in systems biology and environmental biogeochemistry and is broadly used to decipher ecophysiological traits of environmental microorganisms, metabolic processes in plant and animal tissues, and cross-kingdom symbioses. When combined with stable isotope-labeling—an approach we refer to as nanoSIP—nanoSIMS imaging offers a distinctive means to quantify net assimilation rates and stoichiometry of individual cell-sized particles in both low- and high-complexity environments. While the majority of nanoSIP studies in environmental and microbial biology have focused on nitrogen and carbon metabolism (using 15 N and 13 C tracers), multiple advances have pushed the capabilities of this approach in the past decade. The development of a high-brightness oxygen ion source has enabled high-resolution metal analyses that are easier to perform, allowing quantification of metal distribution in cells and environmental particles. New preparation methods, tools for automated data extraction from large data sets, and analytical approaches that push the limits of sensitivity and spatial resolution have allowed for more robust characterization of populations ranging from marine archaea to fungi and viruses. Further, NanoSIMS studies continue to be enhanced by correlation with orthogonal imaging and ‘omics approaches; when linked to molecular visualization methods, such as in situ hybridization and antibody labeling, these techniques enable in situ function to be linked to microbial identity and gene expression. Here we present an updated description of the primary materials, methods, and calculations used for nanoSIP, with an emphasis on recent advances in nanoSIMS applications, key methodological steps, and potential pitfalls.

07 ISOTOPE AND RADIATION SOURCES↗

DOE OSTI2025

Long-Term Photovoltaic System Performance in Cold, Snowy Climates

As countries around the world transition towards renewable energy, there is increasing interest in using photovoltaic (PV) technologies to help decarbonize northern and alpine communities due to their scalability and affordability. However, a barrier to large-scale adoption of PV in cold climates is long-term performance uncertainty under snowfall, freeze-thaw cycles, low temperatures, and high winds. In this work, we provide a comprehensive review of published silicon degradation rates in cold Koppen-Geiger climate classifications of Dfb (humid continental), Dfc (subarctic), and ET (tundra). We first analyze the system degradation rates of three subarctic ground-mounted photovoltaic sites in North America using the RdTools year-on-year method: an Al-BSF double-axis tracking site in Fairbanks, Alaska (65degrees N); a PERC and silicon heterojunction bifacial vertical and south-tilted site in Fairbanks, Alaska; and a PERC south-facing fixed-tilt site in Fort Simpson, Northwest Territories (62degrees N). Degradation rates of these newly analyzed sites vary between -0.4%/year and -1.5%/year. Combining these data with previously reported cold climate degradation rates, we show that the distribution of cold climate degradation peaks at -0.1%/year to -0.2%/year but has a large tail with rates above -0.5%/year. The average reported cold climate degradation rate is -0.45%/year, whereas the median value is -0.33%/year. These results suggest that despite frequent freeze-thaw cycles and potential exposure to high wind and snow loads, PV systems in cold climates tend to degrade slower than PV systems in warmer climates. The limited sample size of reported degradation rates in cold climates (27) motivates the need for further data acquisition and monitoring efforts as new technologies are deployed.

14 SOLAR ENERGY↗

DOE OSTI2014

Genetic algorithm applied to the optimization of quantum cascade lasers with second harmonic generation

A computational model for the optimization of the second order optical nonlinearities in GaInAs/AlInAs quantum cascade laser structures is presented. The set of structure parameters that lead to improved device performance was obtained through the implementation of the Genetic Algorithm. In the following step, the linear and second harmonic generation power were calculated by self-consistently solving the system of rate equations for carriers and photons. This rate equation system included both stimulated and simultaneous double photon absorption processes that occur between the levels relevant for second harmonic generation, and material-dependent effective mass, as well as band nonparabolicity, were taken into account. The developed method is general, in the sense that it can be applied to any higher order effect, which requires the photon density equation to be included. Specifically, we have addressed the optimization of the active region of a double quantum well In{sub 0.53}Ga{sub 0.47}As/Al{sub 0.48}In{sub 0.52}As structure and presented its output characteristics.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2018

Concerted cycloaddition reactions: a study using the parabolic model and quantum chemical modeling

Concerted cycloaddition reactions were studied by the method of intersecting parabolas (M3IP) and quantum chemical calculations. Experimental data were processed within the framework of the M3IP method and an algorithm for calculating the activation energies (E) and rate constants (k) for reactions from the enthalpies of reactions was developed. The parameters E and k for twelve cycloaddition reactions not studied previously were calculated. Factors affecting the activation energies were established and evaluated; these include the enthalpy of reaction, substituents, and the molecular structure of reactants. Quantum chemical modeling and topological analysis of transition states (TS) of six concerted cycloaddition reactions were performed. Depending on structure of the starting olefins, the TS of reactions can have either a symmetric or asymmetric geometry. This influences their electronic structures, the energies of chemical bonds, and the activation energies of reactions. A comparison of the activation energy values obtained from the M3IP and DFT(B3lyp/6-311++G** ) calculations revealed good agreement between them.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

PowderJet: Spherical metal powder production via multi-orifice droplet-on-demand metal jetting

Leading metal additive manufacturing techniques, such as laser powder bed fusion and directed energy deposition, rely on high-quality spherical metal powders. However, traditional powder production methods like gas atomization face limitations, including low in-spec yield, asphericity, and internal porosity. We introduce PowderJet, a powder production platform that uses electromagnetic pulses to eject liquid metal droplets from a multi-orifice nozzle. Unlike stochastic methods, PowderJet tightly controls powder size, distribution, and purity through a droplet-on-demand approach. We detail the system’s design, operation, and performance using a combined experimental and computational fluid dynamics (CFD) framework. Initial results with Al4008 and Cu110 alloys demonstrate successful production, yielding unsieved aluminum powder batches with a mean diameter of 200 µm and a narrow size distribution (15 µm standard deviation). The produced powders are highly spherical, achieving a roundness > 0.95. PowderJet operates with a small melt volume (3 mL) and supports continuous refilling, enabling production rates between 30 and 140 cm³/hr depending on jetting frequency, number of orifices and particle size. CFD simulations show that future systems could achieve rates exceeding 1000 cm³/hr for particle sizes as small as 40 µm. PowderJet’s high yield of in-spec powder makes it ideal for producing precious or hazardous materials that are inefficient to manufacture using conventional methods. This platform offers a scalable, precise, and efficient solution for producing high-quality powders tailored for advanced manufacturing applications.

Atomization↗