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All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Picosecond carrier dynamics in InAs and GaAs revealed by ultrafast electron microscopy

Understanding the limits of spatiotemporal carrier dynamics, especially in III-V semiconductors, is key to designing ultrafast and ultrasmall optoelectronic components. However, identifying such limits and the properties controlling them has been elusive. Here, using scanning ultrafast electron microscopy, in bulk n-GaAs and p-InAs, we simultaneously measure picosecond carrier dynamics along with three related quantities: subsurface band bending, above-surface vacuum potentials, and surface trap densities. We make two unexpected observations. First, we uncover a negative-time contrast in secondary electrons resulting from an interplay among these quantities. Second, despite dopant concentrations and surface state densities differing by many orders of magnitude between the two materials, their carrier dynamics, measured by photoexcited band bending and filling of surface states, occur at a seemingly common timescale of about 100 ps. This observation may indicate fundamental kinetic limits tied to a multitude of material and surface properties of optoelectronic III-V semiconductors and highlights the need for techniques that simultaneously measure electro-optical kinetic properties.

42 ENGINEERING↗
DOE OSTI2021

Mechanism and dynamics of fatty acid photodecarboxylase

Photoenzymes are rare biocatalysts driven by absorption of a photon at each catalytic cycle; they inspire development of artificial photoenzymes with valuable activities. Fatty acid photodecarboxylase (FAP) is a natural photoenzyme that has potential applications in the bio-based production of hydrocarbons, yet its mechanism is far from fully understood. RATIONALE To elucidate the mechanism of FAP, we studied the wild-type (WT) enzyme from Chlorella variabilis (CvFAP) and variants with altered active-site residues using a wealth of techniques, including static and time-resolved crystallography and spectroscopy, as well as biochemical and computational approaches. RESULTS A 1.8-Å-resolution CvFAP x-ray crystal structure revealed a dense hydrogen-bonding network positioning the fatty acid carboxyl group in the vicinity of the flavin adenine dinucleotide (FAD) cofactor. Structures solved from free electron laser and low-dose synchrotron x-ray crystal data further highlighted an unusual bent shape of the oxidized flavin chromophore, and showed that the bending angle (14°) did not change upon photon absorption (step 1) or throughout the photocycle. Calculations showed that bending substantially affected the energy levels of the flavin. Structural and spectroscopic analysis of WT and mutant proteins targeting two conserved active-site residues, R451 and C432, demonstrated that both residues were crucial for proper positioning of the substrate and water molecules and for oxidation of the fatty acid carboxylate by 1 FAD* (~300 ps in WT FAP) to form FAD ∙– (step 2). Time-resolved infrared spectroscopy demonstrated that decarboxylation occured quasi-instantaneously upon this forward electron transfer, consistent with barrierless bond cleavage predicted by quantum chemistry calculations and with snapshots obtained by time-resolved crystallography. Transient absorption spectroscopy in H 2 O and D 2 O buffers indicated that back electron transfer from FAD ∙– was coupled to and limited by transfer of an exchangeable proton or hydrogen atom (step 3). Unexpectedly, concomitant with FAD ∙– reoxidation (to a red-shifted form FAD RS ) in 100 ns, most of the CO 2 product was converted, most likely into bicarbonate (as inferred from FTIR spectra of the cryotrapped FAD RS intermediate). Calculations indicated that this catalytic transformation involved an active-site water molecule. Cryo-Fourier transform infrared spectroscopy studies suggested that bicarbonate formation (step 4) was preceded by deprotonation of an arginine residue (step 3). At room temperature, the remaining CO 2 left the protein in 1.5 μs (step 4'). The observation of residual electron density close to C432 in electron density maps derived from time-resolved and cryocrystallography data suggests that this residue may play a role in stabilizing CO 2 and/or bicarbonate. Three routes for alkane formation were identified by quantum chemistry calculations; the one shown in the figure is favored by the ensemble of experimental data. CONCLUSION Finally, we provide a detailed and comprehensive characterization of light-driven hydrocarbon formation by FAP, which uses a remarkably complex mechanism including unique catalytic steps. We anticipate that our results will help to expand the green chemistry toolkit.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Lateral pressure profile in lipid membranes with curvature: Analytical calculation

An analytical expression is obtained for the lateral pressure profile in the hydrophobic part of a lipid bilayer of finite curvature. Calculations are carried out within a microscopic model of a lipid bilayer, according to which the energy of a lipid chain represents the energy of a flexible string of finite thickness and the interaction between lipid chains is considered as a steric (entropic) repulsion. This microscopic model allows one to obtain an expression for the distribution of lateral pressure in membranes with given curvature if one considers the bending of a membrane as a small deviation from a flat conformation and applies perturbation theory in the small parameter L{sub 0}J, where L{sub 0} is the hydrophobic thickness of a monolayer and J is the mean curvature of the lipid bilayer. The resulting pressure profile depends on the microscopic parameters of the lipid chain: the bending modulus of the lipid chain, incompressible area per lipid chain, and the thickness of a flat monolayer. The coefficient of entropic repulsion between lipids is calculated self-consistently. The analytical results obtained for the lateral pressure distribution are in qualitative agreement with molecular dynamic simulations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Computational Aerodynamic Analysis of Offshore Upwind and Downwind Turbines

Aerodynamic interactions of the model NREL 5 MW offshore horizontal axis wind turbines (HAWT) are investigated using a high-fidelity computational fluid dynamics (CFD) analysis. Four wind turbine configurations are considered; three-bladed upwind and downwind and two-bladed upwind and downwind configurations, which operate at two different rotor speeds of 12.1 and 16 RPM. In the present study, both steady and unsteady aerodynamic loads, such as the rotor torque, blade hub bending moment, and base the tower bending moment of the tower, are evaluated in detail to provide overall assessment of different wind turbine configurations. Aerodynamic interactions between the rotor and tower are analyzed, including the rotor wake development downstream. The computational analysis provides insight into aerodynamic performance of the upwind and downwind, two- and three-bladed horizontal axis wind turbines.

Zhao, Qiuying↗
DOE OSTI2025

SOHIP Abel Transform and Onion Peeling Model Module

This software provides tools for analyzing and modeling physical systems using mathematical transforms and layered models. It includes (1) functions for performing the Abel transform, which is used to relate measurements of bending angles to properties such as refractive index and radius in a medium. The code can compute bending angles from input profiles and also reconstruct these profiles from observed data; (2) the functions for modeling systems with multiple layers using an onion-peeling approach, allowing users to simulate and analyze the behavior of layered materials or structures. These capabilities are useful for researchers and engineers working in fields such as optics, atmospheric science, and materials analysis, enabling them to interpret and model data from experiments or simulations relates to refraction in spherical symmetric medium.

Xu, Shuang [Lawrence Livermore National Laboratory↗
DOE OSTI2016

High quality factor subwavelength grating waveguide micro-ring resonator based on trapezoidal silicon pillars

Subwavelength grating waveguide-based micro-ring resonators (SWGMRs) are a promising platform for research in light–matter interaction. However, it is extremely difficult to achieve small radius SWGMR devices (e.g., 5 μm) with satisfying quality factors (e.g., ~10,000). One major issue is the large bend loss of small radius SWGMRs. In this work, we report the use of trapezoidal silicon pillars instead of conventional rectangular silicon pillars as building blocks of SWGMRs. We found that an asymmetric effective refractive index profile created by trapezoidal silicon pillars can significantly reduce the bend loss and therefore increase the quality factors of SWGMRs. For the first time to the best of our knowledge, we have experimentally demonstrated a 5 μm radius SWGMR made of trapezoidal silicon pillars (T-SWGMR) with an applicable quality factor as high as 11,500, 4.6 times of that (~2800) offered by a conventional SWGMR made of rectangular silicon pillars, which indicates an 81.4% reduction of the propagation loss. This approach can also be readily employed to enhance SWGMRs with larger radii. Furthermore, we have also experimentally demonstrated a 10 μm radius T-SWGMR with a quality factor as high as 45,000, which indicates a propagation loss as low as 6.07 dB/cm.

42 ENGINEERING↗
DOE OSTI2021

Efficient and compact thermo-optic phase shifter in silicon-rich silicon nitride

The design, fabrication, and characterization of low-loss ultra-compact bends in high-index (${n} = {3.1}$ at $\lambda = {1550}\;{\rm nm}$) plasma-enhanced chemical vapor deposition silicon-rich silicon nitride (SRN) were demonstrated and utilized to realize efficient, small footprint thermo-optic phase shifter. Compact bends were structured into a folded waveguide geometry to form a rectangular spiral within an area of ${65} \times {65}\;\unicode{x00B5}{{\rm m}^2}$, having a total active waveguide length of 1.2 mm. The device featured a phase-shifting efficiency of $8\;{\rm mW}/\pi$ and a 3 dB switching bandwidth of 15 KHz. Here, we propose SRN as a promising thermo-optic platform that combines the properties of silicon and stoichiometric silicon nitride.

Nejadriahi, Hani↗
DOE OSTI2013

Structural Inventory of Great Basin Geothermal Systems and Definition of Favorable Structural Settings

Structural controls of 426 geothermal systems in the Great Basin region including western Nevada, central Nevada, northwestern Nevada, northeastern Nevada, east-central Nevada, eastern California, southern Oregon, and western Utah were analyzed with literature research, air photos, Google Earth imagery, and/or field reviews. Of the systems analyzed, we were able to determine the structural settings of more than 240 sites. The structural catalogue is stored in a master spreadsheet included in this submission. Data components include structural setting, primary fault orientation, presence or absence of Quaternary faulting, reservoir lithology, geothermometry, presence or absence of recent magmatism, and distinguishing blind systems from those that have surface expressions. Systems were cataloged into the following eight major groups, based on the dominant pattern of faulting: - Major normal fault segments (i.e., near displacement maxima). - Fault bends. - Fault terminations or tips. - Step-overs or relay ramps in normal faults. - Fault intersections. - Accommodation zones (i.e., belts of intermeshing oppositely dipping normal faults), - Displacement transfer zones whereby strike-slip faults terminate in arrays of normal faults. - Transtensional pull-aparts. These settings form a hierarchal pattern with respect to fault complexity. - Major normal faults and fault bends are the simplest. - Fault terminations are typically more complex than mid-segments, as faults commonly break up into multiple strands or horsetail near their ends. - A fault intersection is generally more complex, as it generally contains both multiple fault strands and can include discrete dilational quadrants. - A step-over consists of two overlapping fault terminations and thus involves additional complexity, especially where the relay ramp is breached by multiple fault splays between the main overlapping faults and thus contains multiple fault intersections. - Accommodation zones involve further complexity, as they contain multiple fault terminations and fault intersections.

15 GEOTHERMAL ENERGY↗
DOE OSTI2024

Flattening the field during injection in the Fermilab booster using dipole corrector magnets

The FNAL Booster is a fast cycling 15 Hz resonant circuit synchrotron accelerating proton beam from 400 MeV to 8 GeV. The linac pulse injected into the Booster is ~32 μsec long and fills the ring by multi-turn charge-exchange injection. As part of the PIP-II project, the Booster injection energy and repetition rate will be increased to 800 MeV and 20 Hz respectively. Due to much reduced average current in the new superconducting PIP-II linac, the injection time will increase to 550 μs. A shorter machine cycle coupled to a longer injection time make flattening the injection porch B-field during injection important requirement for successful PIP-II operation. We aim to achieve: (1) flattening of the net bending during injection using dipole correctors, and (2) using a new system based on an Altera FPGA board, reduction of the cycle-to-cycle bending field variation caused by current jitter in the Gradient Magnet Power Supply (GMPS). While the flat injection scheme is essential to future PIP-II operations, it should also noticeably improve efficiency for present HEP operations.

43 PARTICLE ACCELERATORS↗
DOE OSTI2017

APS-U LATTICE DESIGN FOR OFF-AXIS ACCUMULATION

A 67-pm hybrid-seven-bend achromat (H7BA) lattice is being proposed for a future Advanced Photon Source (APS) multi-bend-achromat (MBA) upgrade project. This lattice design pushes for smaller emittance and requires use of a swap-out (on-axis) injection scheme due to limited dynamic acceptance. Alternate lattice design work has also been performed for the APS upgrade to achieve better beam dynamics performance than the nominal APS MBA lattice, in order to allow off-axis accumulation. Two such alternate H7BA lattice designs, which target a still-low emittance of 90 pm, are discussed in detail in this paper. Although the single-particle-dynamics performance is good, simulations of collective effects indicate that surprising difficulty would be expected accumulating high single-bunch charge in this lattice. The brightness of the 90-pm lattice is also a factor of two lower than the 67-pm H7BA lattice.

APS-U↗
DOE OSTI2013

Effect of Aging on Fracture Toughness: Using Digital Image Correlation on DAP and Seabreeze [Slides]

The primary reason for this investigation was to determine the most accurate means of measuring the effect of aging in these materials. Initial characterization was pursued to find the most sensitive, repeatable test that would have the least amount of scatter in the test results. Preliminary investigations let to the conclusion that the fracture toughness would likely be the property to show the greatest change in behavior for any intrinsic material property. Test configurations that were initially considered were tensile tests, 3 and 4 point bend tests, Brazil tests, Brazil tests with initial damage and finally a test geometry that is being called a ‘compression- fracture" test. The tensile test will continue to be done because it will be used to generate information about the Poisson's ratio, which can be used in simulations that would verify the test results presented in this report. The bend bar and Brazil test configurations were tried and determined to be unsuitable because they allowed for unstable crack growth in the materials. The result of these investigations on un-pedigreed materials leading to the selection and use of a test geometry that has subsequently been used on pedigreed materials is the focus of this presentation.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Effect of energy interlock on possible beam losses in the Booster to Storage Ring transfer line

Under normal operational conditions in NSLS-II the energy of the beam extracted from the Booster and transferred to and injected into the Storage Ring (SR) is 3 GeV. It was determined that for the commissioning purposes energy range of the beam reaching the SR is allowed to be 2 GeV - 3.15 GeV. While the upper limit of the beam energy is defined by the maximum possible settings of Booster dipoles at the top of the ramp, the lower energy limit has to be provided by magnet interlocks. Dynamic interlocks of the Booster dipoles would be an ideal solution, yet the constraints of time and resources do not allow providing such interlocks for commissioning stage of NSLS-II. Therefore, the static interlock of two bends in the Booster to SR transfer line (BSR) will be used - the bends B1 and B2 will be interlocked within 5% of their nominal values. The possible energy of the beam reaching each BSR magnet strongly depends on the details of interlock scheme. Thus, the possible beam losses in the BSR transfer line have to be calculated taking into account the particular energy interlock. The purpose of this exercise is to determine the potential beam loss locations, for further identification of the radiation risks they impose outside the existing bulk shielding, and specification of the supplemental shielding design necessary to mitigate those risks. We will present the beam systems description along with their planned operating ranges, which forms the basis of our analysis. Next, we will find the range of beam energy that can possibly be experienced by each BSR magnet. Finally, we will describe the method used to determine potential beam loss locations and we will present the results of our studies in a form of convenient to use table which includes all the information necessary for analysis of radiation risks induced by the determined beam losses. In the following analysis we assume, unless the opposite is indicated in the clearest possible terms, that the accelerator is configured in any feasible way that its design allows.

43 PARTICLE ACCELERATORS↗
DOE OSTI2014

Using Finite Model Analysis and Out of Hot Cell Surrogate Rod Testing to Analyze High Burnup Used Nuclear Fuel Mechanical Properties

Based on a series of FEA simulations, the discussions and the conclusions concerning the impact of the interface bonding efficiency to SNF vibration integrity are provided in this report; this includes the moment carrying capacity distribution between pellets and clad, and the impact of cohesion bonding on the flexural rigidity of the surrogate rod system. As progressive de-bonding occurs at the pellet-pellet interfaces and at the pellet-clad interface, the load ratio of the bending moment carrying capacity gradually shifts from the pellets to the clad; the clad starts to carry a significant portion of the bending moment resistance until reaching the full de-bonding state at the pellet-pellet interface regions. This results in localized plastic deformation of the clad at the pellet-pellet-clad interface region; the associated plastic deformations of SS clad leads to a significant degradation in the stiffness of the surrogate rod. For instance, the flexural rigidity was reduced by 39% from the perfect bond state to the de-bonded state at the pellet-pellet interfaces.

fuel-pellet interface↗
DOE OSTI2014

Gearbox Reliability Collaborative High-Speed Shaft Calibration

Instrumentation has been added to the high-speed shaft, pinion, and tapered roller bearing pair of the Gearbox Reliability Collaborative gearbox to measure loads and temperatures. The new shaft bending moment and torque instrumentation was calibrated and the purpose of this document is to describe this calibration process and results, such that the raw shaft bending and torque signals can be converted to the proper engineering units and coordinate system reference for comparison to design loads and simulation model predictions.

17 WIND ENERGY↗
DOE OSTI2015

Predictive Engineering Tools for Injection-Molded Long-Carbon-Fiber Thermoplastic Composites - Second FY 2015 Quarterly Report

During the second quarter of FY 2015, the following technical progress has been made toward project milestones: 1) Autodesk reviewed 3D fiber orientation distribution (FOD) comparisons and provided support on improving accuracy. 2) Autodesk reviewed fiber length distribution (FLD) data comparisons and provided suggestions, assisted PNNL in FOD and FLD parameter settings optimization, and advised PNNL on appropriate through thickness thermal conductivity for improved frozen layer effect on FOD predictions. Autodesk also participated in project review meetings including preparations and discussions towards passing the go/no-go decision point. 3) Autodesk implemented an improved FOD inlet profile specification method through the part thickness for 3D meshes and provided an updated ASMI research version to PNNL. 4) The University of Illinois (Prof. C.L. Tucker) provided Autodesk with ideas to improve fiber orientation modeling 5) Purdue University re-measured fiber orientation for the fast-fill 50wt% LCF/PA66 edge-gated plaque, and delivered the fiber orientation data for this plaque at the selected locations (named A, B, and C, Figure 1) to PNNL. Purdue also re-measured fiber orientation for locations A on the fast-fill 30wt% LCF/PP and 50wt% LCF/PA66 center-gated plaques, which exhibited anomalous fiber orientation behavior. 6) Purdue University conducted fiber length measurements and delivered the length data to PNNL for the purge materials (slow-fill 30wt% LCF/PP and 30wt% LCF/PA66 purge materials) and PlastiComp plaques selected on the go/no-go list for fiber length model validation (i.e., slow-fill edge-gated 30wt% LCF/PP and 30wt% LCF/PA66 plaques, Locations A, B, and C). 7) PNNL developed a method to recover intact carbon fibers from LCF/PA66 materials. Isolated fibers were shipped to Purdue for length distribution analysis. 8) PNNL completed ASMI mid-plane analyses for all the PlastiComp plaques defined on the go/no-go list for fiber orientation (FO) model validation and compared the predicted fiber orientations with the measured data provided by Purdue at Locations A, B, and C on these plaques. The 15% accuracy criterion based on evaluation of tensile and bending stiffness was used to assess the accuracy in fiber orientation predictions. 9) PNNL completed ASMI mid-plane analyses for all the PlastiComp plaques defined on the go/no-go list for fiber length distribution (FLD) model validation and compared the predicted length distributions with the measured data provided by Purdue at Locations A, B, and C on these plaques. The 15% accuracy criterion based on evaluation of tensile and bending stiffness was used to assess the accuracy in fiber orientation predictions. 10) PNNL tested the new ASMI version received from Autodesk in March 2015, examined and discussed 3D fiber orientation predictions for PlastiComp plaques. 11) PlastiComp, Inc. (PlastiComp), Toyota Research Institute North America (Toyota) and Magna Exteriors and Interiors Corporation (Magna) participated in discussions with team members on the go/no-go plan. Toyota continued the discussion with Magna on tool modification for molding the complex part in order to achieve the target fiber length in the part.

42 ENGINEERING↗
DOE OSTI2015

Post-Service Examination of PWR Baffle Bolts, Part I. Examination and Test Plan

In support of extended service and current operations of the US nuclear reactor plants, the Oak Ridge National Laboratory (ORNL), through the Department of Energy (DOE), Light Water Reactor Sustainability (LWRS) Program, is coordinating with Ginna Nuclear Power Plant, The Westinghouse Electric Company, LLC, and ATI Consulting, the selective procurement of baffle bolts that were withdrawn from service in 2011 and currently stored on site at Ginna. The goal of this program is to perform detailed microstructural and mechanical property characterization of baffle former bolts following in-service exposures. This report outlines the selection criteria of the bolts and the techniques to be used in this study. The bolts available are the original alloy 347 steel fasteners used in holding the baffle plates to the baffle former structures within the lower portion of the pressurized water reactor vessel. Of the eleven possible bolts made available for this work, none were identified to have specific damage. The bolts, however, did show varying levels of breakaway torque required in their removal. The bolts available for this study varied in peak fluence (highest dose within the head of the bolt) between 9.9 and 27.8x10 21 n/cm 2 (E>1MeV). As no evidence for crack initiation was determined for the available bolts from preliminary visual examination, two bolts with the higher fluence values were selected for further post-irradiation examination. The two bolts showed different breakaway torque levels necessary in their removal. The information from these bolts will be integral to the LWRS program initiatives in evaluating end of life microstructure and properties. Furthermore, valuable data will be obtained that can be incorporated into model predictions of long-term irradiation behavior and compared to results obtained in high flux experimental reactor conditions. The two bolts selected for the ORNL study will be shipped to Westinghouse with bolts of interest to their collaborative efforts with the Electric Power Research Institute. Westinghouse will section the ORNL bolts into samples specified in this report and return them to ORNL. Samples will include bend bars for fracture toughness and crack propagation studies along with thin sections from which specimens for bend testing, subscale tensile and microstructural analysis can be obtained. Additional material from the high stress concentration region at the transition between the bolt head and shank will also be preserved to allow for further investigation of possible crack initiation sites.

42 ENGINEERING↗
DOE OSTI2015

Phase Field Fracture Mechanics.

For this assignment, a newer technique of fracture mechanics using a phase field approach, will be examined and compared with experimental data for a bend test and a tension test. The software being used is Sierra Solid Mechanics, an implicit/explicit finite element code developed at Sandia National Labs in Albuquerque, New Mexico. The bend test experimental data was also obtained at Sandia Labs while the tension test data was found in a report online from Purdue University.

Robertson, Brett Anthony↗
DOE OSTI2015

Non-Constant Learning Rates in Retrospective Experience Curve Analyses and their Correlation to Deployment Programs

A key challenge for policy-makers and technology market forecasters is to estimate future technology costs and in particular the rate of cost reduction versus production volume. A related, critical question is what role should state and federal governments have in advancing energy efficient and renewable energy technologies? This work provides retrospective experience curves and learning rates for several energy-related technologies, each of which have a known history of federal and state deployment programs. We derive learning rates for eight technologies including energy efficient lighting technologies, stationary fuel cell systems, and residential solar photovoltaics, and provide an overview and timeline of historical deployment programs such as state and federal standards and state and national incentive programs for each technology. Piecewise linear regimes are observed in a range of technology experience curves, and public investments or deployment programs are found to be strongly correlated to an increase in learning rate across multiple technologies. A downward bend in the experience curve is found in 5 out of the 8 energy-related technologies presented here (electronic ballasts, magnetic ballasts, compact fluorescent lighting, general service fluorescent lighting, and the installed cost of solar PV). In each of the five downward-bending experience curves, we believe that an increase in the learning rate can be linked to deployment programs to some degree. This work sheds light on the endogenous versus exogenous contributions to technological innovation and highlights the impact of exogenous government sponsored deployment programs. This work can inform future policy investment direction and can shed light on market transformation and technology learning behavior.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

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