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At least 1,315 records · Page 73

Trap-assisted Auger-Meitner recombination in GaN p-i-n diodes

Most properties of semiconductor devices are dominated by shallow impurities. However, deep defects often play an important role, for instance, in recombination processes or high field transport. While a variety of techniques are available to assess the density and energy levels of impurities, other properties, such as the recombination mechanisms of the defects, escape observation. We report on the direct measurement of hot electrons generated by trap-assisted Auger-Meitner recombination (TAAR) in GaN p-i-n diodes. By performing electron emission spectroscopy (EES) on diodes with surfaces activated to negative electron affinity by cesium, we observe the expected overflow electrons of p-i-n diodes under low current injection. However, when operating the devices at higher current densities, as low as ∼25 A/c⁢m 2 , we measure the emission of high-energy electrons. At variance with the observed hot electrons in light-emitting diodes (LEDs) using EES, the hot electrons generated in p-i-n diodes at our tested currents cannot be from eeh Auger-Meitner recombination due to the diodes' significantly lower carrier densities compared to those in LEDs. During our measurements, we observe the emission of accumulated electrons with energies ∼0.42 eV, ∼0.99 eV, ∼1.43 eV, and ∼2.32 eV above the conduction-band minimum (CBM) at various bias conditions, suggesting the existence of conduction-band features in GaN at these energies where electrons can be long-lived, such as satellite-valley minima and inflection points. We also measure incompletely relaxed hot electrons approaching energies 1.97 ± 0.13 eV and 2.94 ± 0.13 eV above the CBM, as the diodes are biased to high currents, suggesting at least some of the TAAR partaking defects have an energy level ≳1.97 eV and ≳2.94 eV away from either the conduction or valence band edges. Additionally, at our highest operating currents, we measure hot electrons with energies 3.28 ± 0.13 eV above the CBM, providing direct evidence of TAAR processes involving shallow impurities. This unexpected observation of TAAR in GaN p-i-n diodes spotlights the importance of further studies of defects in GaN and the necessity to incorporate the multi-phonon emission, radiative, and TAAR capture steps of defect-assisted recombination cycles into device modeling. Furthermore, this experiment demonstrates the applicability of the simplest semiconductor structures, p-i-n diodes, as a test bed to study the rich recombination physics of semiconductor materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Coupling fine-scale root and canopy structure using ground-based remote sensing

Ecosystem physical structure, defined by the quantity and spatial distribution of biomass, influences a range of ecosystem functions. Remote sensing tools permit the non-destructive characterization of canopy and root features, potentially providing opportunities to link above- and belowground structure at fine spatial resolution in functionally meaningful ways. To test this possibility, we employed ground-based portable canopy LiDAR (PCL) and ground penetrating radar (GPR) along co-located transects in forested sites spanning multiple stages of ecosystem development and, consequently, of structural complexity. We examined canopy and root structural data for coherence (i.e., correlation in the frequency of spatial variation) at multiple spatial scales 10 m within each site using wavelet analysis. Forest sites varied substantially in vertical canopy and root structure, with leaf area index and root mass more becoming even vertically as forests aged. In all sites, above- and belowground structure, characterized as mean maximum canopy height and root mass, exhibited significant coherence at a scale of 3.5–4 m, and results suggest that the scale of coherence may increase with stand age. Our findings demonstrate that canopy and root structure are linked at characteristic spatial scales, which provides the basis to optimize scales of observation. Lastly, our study highlights the potential, and limitations, for fusing LiDAR and radar technologies to quantitatively couple above- and belowground ecosystem structure.

09 BIOMASS FUELS↗

Development of ceria-supported metal-oxide (MO x /CeO 2 ) catalysts via a one-pot chemical vapor deposition (OP-CVD) technique: Structure and reverse water gas shift reaction study

Current synthesis techniques for metal oxide (MO x )-supported catalysts have certain limitations of undesired target loading, ineffective dispersion of active species over the surface, uncontrolled particle size of active species, and complicated synthesis steps. Here, we developed a one-pot chemical vapor deposition (OP-CVD) methodology; by using which a solid metal precursor forms a vapor in a controlled condition and gets supported over the surrounding matrix. The theoretical stability followed by experimental validation using TGA is crucial for selecting the metal precursors. Three simple steps viz. premixing, dispersion, and rapid fixation by calcination are involved in the catalyst development via the OP-CVD approach. This study solely focused on the synthesis of 3d transition MO x over ceria support. The physicochemical characterizations of the prepared catalysts were performed by XRD, ICP-OES, SEM-EDX, CO pulse chemisorption, XANES, and EXAFS analyses to understand the crystal structure of involved species, target metal loading, dispersion, and particle size and prove the feasibility and viability of OP-CVD. The prepared catalysts were further tested for reverse water gas shift (RWGS) reaction to link their structural information with activity. The RWGS reaction data showed that the CO activity and CO selectivity were metal - and metal precursor-dependent. Higher CO activity of > 0.1 mol/h g-cat was observed for Cu and Co-based catalysts, with CO selectivity of ~100 %. This study provides an opportunity to produce efficient supported catalysts in a convenient way, providing effective catalytic activity.

36 MATERIALS SCIENCE↗

On the roles of welding residual stresses in determination of fracture toughness in austenitic stainless steel SUS 304 pipeline girth welds

Welding residual stresses especially the high tensile stresses are proved to have negative impacts on the fatigue and fracture behaviors of welded structures. In this study, a virtual fabrication of test specimens from welding process to specimen preparation was carried out by numerical simulation. An austenitic stainless steel multi-pass pipe welding was simulated by transient thermal–mechanical finite element analysis, the residual stresses were then mapped into the test specimen to evaluate fracture toughness. The findings in this study confirmed that, residual stress can be high in a sub-sized compact tensile specimen, which may accelerate or hinder the crack propagation during actual fatigue and fracture tests as reported in recent years. The influence of the cutting location and orientation of the specimen on fracture performance was investigated systematically to provide a fundamental understanding of welding residual stress and necessary insights into the specimen preparation procedure. Considering the limitation of measuring techniques and the complexity of the stress distribution, the developed numerical model can be a very useful tool to elucidate the stress evolution and quantify the effect of remaining welding stress on fracture toughness.

Fracture behavior↗

Sequential Inference of Hospitalization Electronic Health Records Using Probabilistic Models

In the dynamic hospital setting, decision support can be a valuable tool for improving patient outcomes. Data-driven inference of future outcomes is challenging in this dynamic setting, where long sequences such as laboratory tests and medications are updated frequently. This is due in part to heterogeneity of data types and mixed-sequence types contained in variable length sequences. In this work we design a probabilistic unsupervised model for multiple arbitrary-length sequences contained in hospitalization Electronic Health Record (EHR) data. The model uses a latent variable structure and captures complex relationships between medications, diagnoses, laboratory tests, neurological assessments, and medications. It can be trained on original data, without requiring any lossy transformations or time binning. Inference algorithms are derived that use partial data to infer properties of the complete sequences, including their length and presence of specific values. We train this model on data from subjects receiving medical care in the Kaiser Permanente Northern California integrated healthcare delivery system. The results are evaluated against held-out data for predicting the length of sequences and presence of Intensive Care Unit (ICU) in hospitalization bed sequences. Our method outperforms a baseline approach, showing that in these experiments the trained model captures information in the sequences that is informative of their future values.

97 MATHEMATICS AND COMPUTING↗

CIRFT Testing of High-Burnup Used Nuclear Fuel Rods from the Pressurized Water Reactor and Boiling Water Reactor Environments (FY 2015 Status Report)

High burn-up spent nuclear fuel (SNF) cladding has a significant amount of microcracks and hydrides, which will reduce the stress intensity required for crack growth. The potential linking of microcracks during vibration loading could also reduce the fatigue threshold/incubation period significantly, accelerating fatigue failure. In addition to cladding damage, the microstructure of fuel pellets and the characteristics of the interfaces between fuel pellets and between fuel pellets and cladding are likely to be dramatically changed after high burn-up. These modifications can have a direct impact on the structural integrity and vibration response of SNF rods in transportation. As a result, vibration has been included as one of the mandatory testing conditions in the structural evaluation of packages used by the US Nuclear Regulation Commission (NRC) in transporting SNF (10 CFR §71.71). Prior to this program development, no current system is available to test the SNF and evaluate the performance of fuel rods during spent fuel transportation. The objective of this research is to develop a system that can appropriately test the response of high-burnup SNF rods in a simulated loading condition.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Narrow band photoacoustic lamb wave generation for nondestructive testing using candle soot nanoparticle patches

The generation of ultrasonic surface waves with a photoacoustic-laser-source has become useful for the noncontact nondestructive testing and evaluation (NDT&E) of materials and structures. In this work, a hybrid ultrasound based NDT&E method is proposed based on the photoacoustic-laser-source as a noncontact Lamb wave generator by incorporating a line-arrayed patterned candle soot nanoparticle-polydimethylsiloxane (CSNPs-PDMS) patch as the signal amplifier and with a narrow bandwidth. The CSNP-PDMS composite has been investigated as the functional patch for its laser energy absorption efficiency, fast thermal diffusion, and large thermoelastic expansion capabilities. The signal amplitude (in mW) from the CSNP-PDMS patch exhibits 2.3 times higher amplitude than the no patch condition and a narrower bandwidth than other conditions. Furthermore, improvement in the sensitivity is also achieved through the selection of the aluminum nitride sensing system. The overall combination of the Lamb wave generation and receiver-sensing system in this study is found to be very promising for a broad range of noncontact NDT&E applications.

Acoustic transducers↗

Deep Exclusive p 0 Electroproduction Measured in Hall A at Jefferson Lab with the Upgraded CEBAF

Our understanding of the proton's structure in terms of its fundamental degrees of freedom, quarks and gluons, is incomplete. Generalized Parton Distributions (GPDs) can enhance our understanding of the partonic structure of the proton as it includes the correlation between the momentum and transverse position of partons. Exclusive electroproduction of the pion (ep→e'p'π 0 ) is one of the potential channels to access the GPDs. GPDs are defined at the Bjorken limit where the total amplitude can be factorized in a hard scattering of the photon off the quark and a soft part described by the GPDs. At sufficiently high Q 2 , a factorization scheme for exclusive meson production processes exists but only for longitudinally polarized virtual photons. As long as the longitudinally polarized virtual photons dominate the cross-section, we can have factorization and extract the GPDs. But the existing data for π 0 production at low Q 2 and low x B show the dominance of transverse part of the cross-section over the longitudinal one. Some transversity GPD models have found that an effective way to factorize the contribution from transversely polarized virtual photons to explain the dominance of σ T over σ L , shown by existing data. The experiment E12-06-114 ran in experimental Hall A during 2014-2016. The primary goal of this experiment was to measure the DVCS cross-section but the experimental configuration also allows the measurement of deep exclusive π 0 production. Taking advantage of the upgraded CEBAF at Jefferson Lab, we explored the high Bjorken-x (0.60) and high Q 2 regime for the first time. The extracted cross-section terms for π 0 production helps us to test the validity of QCD factorization in our kinematic regime. Our π 0 production results can be used to test and improve the existing models of proton structure. Cross-section results will be presented at two different Q 2 values for fixed x B of 0.60.

Karki, Bishnu↗

Causal Analysis Report for Thunder Range Block VIII Test - Management Concern

From July 24th -27th, 2018, Sandia National Laboratories (SNL) was conducting a series of explosive tests (referred to as Block VIII Tests) at Thunder Range. Thunder Range is an explosive testing range located on Kirtland Air Force Base and operated by SNL. The testing occurred on Range 7, a fragmentation range that is authorized for activities up to a maximum of 2,000 pounds net explosive weight (NEW). The maximum NEW for the Block VIII tests was 114 lbs. The specific management concern is that although the Thunder Range team identified controls to provide protection for essential personnel, those controls were not adequately evaluated before testing occurred. There were several controls in place at Thunder Range when the block VW test was executed. Engineered controls including Fire Control Point (FCP) placement, FCP structure design, and administrative controls involving communications. These controls were in place but not thoroughly evaluated for adequacy in meeting requirements related to sound pressure and fragments before the test was executed. Compliance with the remaining requirements was achieved. The lack of evaluation did not result in harm to personnel, equipment, or structures but was deemed as an opportunity to further understand how compliance with DOE-STD-1212-2012 could be better achieved with defensible evidence. The information provided in the remainder of this report discusses these controls and the deficiencies that contributed to this management concern.

42 ENGINEERING↗

Ensemble models for circuit topology estimation, fault detection and classification in distribution systems

This paper presents a methodology for simultaneous fault detection, classification, and topology estimation for adaptive protection of distribution systems. The methodology estimates the probability of the occurrence of each one of these events by using a hybrid structure that combines three sub-systems, a convolutional neural network for topology estimation, a fault detection based on predictive residual analysis, and a standard support vector machine with probabilistic output for fault classification. The input to all these sub-systems is the local voltage and current measurements. A convolutional neural network uses these local measurements in the form of sequential data to extract features and estimate the topology conditions. The fault detector is constructed with a Bayesian stage (a multitask Gaussian process) that computes a predictive distribution (assumed to be Gaussian) of the residuals using the input. Since the distribution is known, these residuals can be transformed into a Standard distribution, whose values are then introduced into a one-class support vector machine. The structure allows using a one-class support vector machine without parameter cross-validation, so the fault detector is fully unsupervised. Finally, a support vector machine uses the input to perform the classification of the fault types. All three sub-systems can work in a parallel setup for both performance and computation efficiency. In conclusion, we test all three sub-systems included in the structure on a modified IEEE123 bus system, and we compare and evaluate the results with standard approaches.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Uniformity and volume-representativity of consecutive submillimetre wafers of shale for SANS and USANS investigations

(Ultra) Small Angle Neutron Scattering (SANS/USANS) is a non-destructive technique suitable for characterization of porous structures from nano- to micro-pore size (1 nm to 20 μm), which has been widely used to characterize accessible and inaccessible porosity in tight unconventional hydrocarbon reservoirs (e.g., shales). Here, in this study, SANS and USANS are used to examine the degree of nano- to micropore uniformity of the rock body on sub-millimetre to centimetre scale. This study presents a test of the hypothesis of volume representativity of pore structure information measured by SANS and USANS for shale wafers (0.22–1 mm) cut from six North American unconventional shale cores of different maturities (New Albany Shale and Marcellus Shale). Experimental reproducibility of USANS is further investigated for two wafers measured using various acquisition times. All samples show that fluctuations of the relative intensity generally decrease from the USANS Q-range (pore size from around 200 nm to 20 μm) to most of the SANS Q-range (pore size from around 5 nm to 700 nm), and peaks in the SANS large-Q region (for pores smaller than about 5 nm). There is a positive correlation between the spatial fluctuation of the relative SANS intensity and the scattering power of shales. In addition, the scattering intensity and its fluctuations is larger for the less mature shale cores. Shale is known to be highly heterogenous and the hypothesis of uniformity does not apply at sub-millimetre scale even for samples that appear homogeneous at visual inspection. This study presents an approach to minimise the variation through sample selection, data interpretation methodology and instrumental reproducibility tests. The best values of the microstructural spatial uniformity for the apparently homogeneous sections of a core (i.e., the SANS and USANS intensity variation) is less than ±10%.

01 COAL, LIGNITE, AND PEAT↗

Transition of temporal scaling behavior in percolation assisted shear-branching structure during plastic deformation

This study explores the temporal scaling behavior induced shear-branching structure in response to variant temperatures and strain rates during plastic deformation of Zr-based bulk metallic glass (BMG). The data analysis based on the compression tests suggests that there are two states of shear-branching structures: the fractal structure with a long-range order at an intermediate temperature of 223 K and a larger strain rate of 2.5 × 10 –2 s –1 ; the disordered structure dominated at other temperature and strain rate. It can be deduced from the percolation theory that the compressive ductility, ec, can reach the maximum value at the intermediate temperature. Furthermore, a dynamical model involving temperature is given for depicting the shear-sliding process, reflecting the plastic deformation has fractal structure at the temperature of 223 K and strain rate of 2.5 × 10 –2 s –1 .

36 MATERIALS SCIENCE↗

Beyond the Global Brain Differences: Intraindividual Variability Differences in 1q21.1 Distal and 15q11.2 BP1-BP2 Deletion Carriers

Carriers of the 1q21.1 distal and 15q11.2 BP1-BP2 copy number variants exhibit regional and global brain differences compared with noncarriers. However, interpreting regional differences is challenging if a global difference drives the regional brain differences. Intraindividual variability measures can be used to test for regional differences beyond global differences in brain structure. Magnetic resonance imaging data were used to obtain regional brain values for 1q21.1 distal deletion (n = 30) and duplication (n = 27) and 15q11.2 BP1-BP2 deletion (n = 170) and duplication (n = 243) carriers and matched noncarriers (n = 2350). Regional intra-deviation scores, i.e., the standardized difference between an individual’s regional difference and global difference, were used to test for regional differences that diverge from the global difference. For the 1q21.1 distal deletion carriers, cortical surface area for regions in the medial visual cortex, posterior cingulate, and temporal pole differed less and regions in the prefrontal and superior temporal cortex differed more than the global difference in cortical surface area. For the 15q11.2 BP1-BP2 deletion carriers, cortical thickness in regions in the medial visual cortex, auditory cortex, and temporal pole differed less and the prefrontal and somatosensory cortex differed more than the global difference in cortical thickness. We find evidence for regional effects beyond differences in global brain measures in 1q21.1 distal and 15q11.2 BP1-BP2 copy number variants. The results provide new insight into brain profiling of the 1q21.1 distal and 15q11.2 BP1-BP2 copy number variants, with the potential to increase understanding of the mechanisms involved in altered neurodevelopment.

15q11.2 BP1-BP2↗

Structure—hemolytic activity relationship in isobornylphenol derivatives

A structure — hemolytic activity relationship in isobornylphenol derivatives was analysed. The morphological transformation of erythrocytes under the influence of some representatives of this class of compounds was demonstrated by scanning electron microscopy. The hemolytic activity of the test compounds can vary within wide limits, depending on the structure and position of substituents determining the nature of the interaction of the compound with the cell membrane.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

A mechanistic study of impurity segregation at silicon grain boundaries

The segregation behavior of carbon and oxygen atoms at various silicon grain boundaries was studied using a combination of atomistic simulation and analytical modeling. First, quasi-lattice Grand Canonical Monte Carlo simulations were used to compute segregation isotherms as a function of grain boundary type, impurity atom loading level, and temperature. Next, the atomistic results were employed to regress different analytical segregation models and extract thermodynamic and structural properties. The multilayer Brunauer–Emmett–Teller (BET) isotherm was found to quantitatively capture all the simulation conditions probed in this work, while simpler, single layer models such as the Langmuir-McLean model did not. Some of the BET parameters, namely, the binding free energy of the first adsorption layer and the impurity holding capacity of each layer, were tested for correlation with various measures of grain boundary structure and/or mechanical properties. It was found that certain measures of the atomistic stress distribution correlate strongly with the first-layer binding free energy for substitutional carbon atoms, while common grain boundary identifiers such as sigma value and energy density are not useful in this regard. Preliminary analysis of the more complex case of interstitial oxygen segregation showed that similar measures based on atomistic stress also may be useful here, but more systematic correlative studies are needed to develop a comprehensive picture.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Stability of Ensemble Models Predicts Productivity of Enzymatic Systems

Stability in a metabolic system may not be obtained if incorrect amounts of enzymes are used. Without stability, some metabolites may accumulate or deplete leading to the irreversible loss of the desired operating point. Even if initial enzyme amounts achieve a stable steady state, changes in enzyme amount due to stochastic variations or environmental changes may move the system to the unstable region and lose the steady-state or quasi-steady-state flux. This situation is distinct from the phenomenon characterized by typical sensitivity analysis, which focuses on the smooth change before loss of stability. Here we show that metabolic networks differ significantly in their intrinsic ability to attain stability due to the network structure and kinetic forms, and that after achieving stability, some enzymes are prone to cause instability upon changes in enzyme amounts. We use Ensemble Modelling for Robustness Analysis (EMRA) to analyze stability in four cell-free enzymatic systems when enzyme amounts are changed. Loss of stability in continuous systems can lead to lower production even when the system is tested experimentally in batch experiments. The predictions of instability by EMRA are supported by the lower productivity in batch experimental tests. Finally, the EMRA method incorporates properties of network structure, including stoichiometry and kinetic form, but does not require specific parameter values of the enzymes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Pre-Test Feasibility Study Of Reactivity Transient Testing On TRISO Fuel In The TREAT Reactor

Uranium oxycarbide (UCO)-bearing tri-structural isotropic (TRISO) particle fuels are expected to be used in numerous US commercial reactor applications within the next decade. In this work, we reviewed historical particle fuel transient experiments to identify gaps in the TRISO fuel performance transient testing. A BISON--Griffin modeling framework was then developed to conduct preliminary TRISO transient analyses and begin to address these gaps. The framework was demonstrated using limiting-case transient conditions from a prototypic high-temperature gas-cooled reactor. It was then applied to develop a matrix of experiments that could be performed in the Transient Reactor Test Facility (TREAT) to (1) evaluate UCO-fueled particle performance at moderate and high heat rates, (2) assess whether historical testing involving UO$_2$-fueled particles is applicable to modern UCO-fueled particles, (3) deconvolute the impacts of temperature and heat rate on particle transient response, and (4) collect the data needed for fuel performance model validation and/or further development.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

In Silico Guidance for In Vitro Androgen and Glucocorticoid Receptor ToxCast Assays

Molecular initiating events (MIEs) are key events in adverse outcome pathways (AOPs) that link molecular chemistry to target biology. As they are based in chemistry, these interactions are excellent targets for computational chemistry approaches to in silico modelling. In this work, we aim to link ligand chemical structure to MIEs for androgen receptor (AR) and glucocorticoid receptor (GR) binding using ToxCast data. This has been done using an automated computational algorithm to perform maximal common substructure searches on chemical binders for each target from the ToxCast dataset. The models developed show a high level of accuracy, correctly assigning 87.20% of AR binders and 96.81% of GR binders in a 25% test set using holdout cross-validation. The 2D structural alerts developed can be used as in silico models to predict these MIEs, and as guidance for in vitro ToxCast assays to confirm hits. These models can target such experimental work, reducing the number of assays to be performed to gain required toxicological insight. Development of these models has also allowed some structural alerts to be identified as predictors for agonist or antagonist behavior at the receptor target. This work represents a first step in using computational methods to guide and target experimental approaches.

Allen, Timothy H.↗