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Using lifetime of point defects for dislocation bias in bcc Fe
The interaction between dislocations and point defects is key to deformation processes and microstructural evolution of structural materials. In this work, we compute the lifetime of point defects to describe their interaction with dislocations. This approach can accurately account for the effects of the dislocation core and anisotropic defect dynamics to accumulatively determine the capture efficiency, sink strength, and dislocation bias at different temperatures and dislocation densities. Particularly, the absorption of point defects by straight screw and edge dislocations in a model bcc iron system is studied. The maximum swelling rates based on the obtained bias factors are in close agreement with a variety of experimental measurements, including both neutron and ion-irradiation data, especially when considering the survival fraction for point defects from displacement cascades. Further, this approach applies to many other processes and sinks, such as dislocation loops and interfaces, providing a powerful means to develop fundamental insights critical for improving radiation resistance and mechanical properties of structural materials through controlling defect interaction and evolution.
Evaluation of material accountancy techniques for 233 Pa from thorium nuclear fuels
Thorium is a promising alternative to uranium as nuclear fuel with advantages such as higher abundance, lower production of long-lived transuranic elements, and potentially better proliferation resistance. However, thorium presents a potential pathway for proliferation where produced 233 Pa can be diverted for the clandestine production of safeguarded 233 U. To prevent this, the ability to detect and measure 233 Pa must be assessed. This paper reviews several nuclear material accountancy techniques to determine their suitability for detecting 233 Pa extracted from irradiated thorium fuel. Hybrid K-edge densitometry and passive gamma spectroscopy have been found to be the best options based on technology maturity, cost, accuracy, and acquisition time. Thorium can be used in various reactor designs such as pressurized water reactors (PWRs), Canada deuterium uranium (CANDU) reactors, and molten salt reactors (MSRs). Therefore, thorium-uranium oxide fueling was modeled for three representative reactors (PWR, CANDU, MSR), burning the fuel to 47 GWd/MTHM for PWR, 19 GWd/MTHM for CANDU, and at a steady power of 52.711 MW/MTHM for MSR. Within each model, the protactinium element in the used fuel was extracted and its isotopic content analyzed. Simulated results indicated that 233 Pa can be detected using passive gamma spectroscopy in each fuel type at all decay times (0–300 days) following separation.
Imaging Catalytic Activation of CO 2 on Cu 2 O (110): A First-Principles Study
Balancing global energy needs against increasing greenhouse gas emissions requires new methods for efficient CO 2 reduction. While photoreduction of CO 2 is a viable approach for fuel generation, the rational design of photocatalysts hinges on precise characterization of the surface catalytic reactions. Cu 2 O is a promising next-generation photocatalyst, but the atomic-scale description of the interaction between CO 2 and the Cu 2 O surface is largely unknown, and detailed experimental measurements are lacking. In this study, density-functional-theory (DFT) calculations have been performed to identify the Cu 2 O (110) surface stoichiometry that favors CO 2 reduction. To facilitate interpretation of scanning tunneling microscopy (STM) and X-ray absorption near-edge structures (XANES) measurements, which are useful for characterizing catalytic reactions, we present simulations based on DFT-derived surface morphologies with various adsorbate types. STM and XANES simulations were performed using the Tersoff Hamann approximation and Bethe-Salpeter equation (BSE) approach, respectively. The results provide guidance for observation of CO 2 reduction reaction on, and rational surface engineering of, Cu 2 O (110). In conclusion, they also demonstrate the effectiveness of computational image and spectroscopy modeling as a predictive tool for surface catalysis characterization.
Operando XAS Study of the Surface Oxidation State on a Monolayer IrO x on RuO x and Ru Oxide Based Nanoparticles for Oxygen Evolution in Acidic Media
Here in this paper we present surface sensitive operando XAS L-edge measurements on IrO x /RuO 2 thin films as well as mass-selected RuO x and Ru nanoparticles. We observed shifts of the white line XAS peak toward higher energies with applied electrochemical potential. Apart from the case of the metallic Ru nanoparticles, the observed potential dependencies were purely core-level shifts caused by a change in oxidation state, which indicates no structural changes. These findings can be explained by different binding energies of oxygenated species on the surface of IrO x and RuO x . Simulated XAS spectra show that the average Ir oxidation state change is strongly affected by the coverage of atomic O. The observed shifts in oxidation state suggest that the surface has a high coverage of O at potentials just below the potential where oxygen evolution is exergonic in free energy. In conclusion, this observation is consistent with the notion that the metal–oxygen bond is stronger than ideal.
How the Size and Density of Charge-Transfer Excitons Depend on Heterojunction’s Architecture
We have characterized the size, intensity, density, and distribution of charge-transfer (CT) excitons as a function of the acceptor–donor architecture of prototypical organic interfaces. This characterization was done by computational analysis of 17 models of varying numbers, positions, and orientations of the donor and acceptor molecules. The models’ building blocks were phenyl-C61-butyric acid methyl ester (PCBM) fullerene acceptors and dual-band donor polymers composed of thiophene, benzothiadiazole, and benzotriazole subunits. The electronic structure of the donor–acceptor complexes was computed with the time-dependent long-range-corrected density-functional tight-binding method and analyzed with the fragment-based one-electron transition density matrix. In all models, the complexes with edge-on orientation have denser spectra of low-energy CT states lying below the absorption bands compared to the complexes with face-on orientation. This CT-state distribution in edge-on complexes provides a gate to efficiently populate cold CT excitons. Moreover, the cold CT excitons have a higher degree of charge separation in the edge-on than in the face-on complexes. The CT amount and the CT exciton size generally increase with the energy of the CT states, although the electron remains localized on a single molecule in cold CT states. Delocalization over two PCBM molecules was observed for high-energy CT states. The exciton size also depends on the orientation. Larger excitons are produced by the delocalization of the electrons perpendicularly to the interface. When the delocalization is parallel, the smaller electron–hole distances yield moderately sized CT excitons.
Achieving Flat-on Primary Crystals by Nanoconfined Crystallization in High-Temperature Polycarbonate/Poly(vinylidene fluoride) Multilayer Films and Its Effect on Dielectric Insulation
To meet the stringent requirements of next-generation film capacitors for power electronics, multilayer films (MLFs) are fabricated with the advantage of achieving high temperature rating, high energy density, and reasonably low loss simultaneously. In this study, a high permittivity polar polymer, poly(vinylidene fluoride) (PVDF), is multilayered with a linear, low loss dielectric polymer such as high-temperature polycarbonate (HTPC). However, the dielectric loss of these MLFs was still high as compared with current state-of-the-art biaxially oriented polypropylene (BOPP) films. The goal of this work is to decrease the dielectric loss and enhance dielectric insulation by achieving flat-on primary PVDF crystals in MLFs via nanoconfined melt-recrystallization. Based on simultaneous small- and wide-angle X-ray scattering experiments, edge-on lamellar crystals were observed for all as-extruded MLFs, regardless of different PVDF layer thicknesses. However, after melting at 180 °C followed by recrystallization, flat-on primary crystals were successfully achieved when the PVDF layer thickness was below 39 nm. Above 78 nm for the PVDF layer, major edge-on primary crystals with minor flat-on secondary crystals were observed. Furthermore, from leakage current, breakdown, lifetime, and electric displacement-electric field loop studies, MLFs with the flat-on primary crystals exhibited reduced loss and enhanced dielectric insulation as compared to as-extruded MLFs and those with edge-on primary/flat-on secondary crystals. This was attributed to the effective blockage of charge carriers by the flat-on PVDF primary crystals and their reduced ferroelectric switching.
π covalency in the halogen bond
Halogen bonds are a highly directional class of intermolecular interactions widely employed in chemistry and chemical biology. This linear interaction is commonly viewed to be analogous to the hydrogen bond because hydrogen bonding models also intuitively describe the σ-symmetric component of halogen bonding. The possibility of π-covalency in a halogen bond is not contemplated in any known models. Here we present evidence of π-covalency being operative in halogen bonds formed between chloride and halogenated triphenylamine-based radical cations. We reach this conclusion through computational analysis of chlorine K-edge X-ray absorption spectra recorded on these halogen bonded pairs. In light of this result, we contend that halogen bonding is better described by analogy to metal coordination bonds rather than hydrogen bonds. Our revised description of the halogen bond suggests that these interactions could be employed to influence the electronic properties of conjugated molecules in unique ways.
Electron spin magnetism of zigzag graphene nanoribbon edge states
The electron spin states of zigzag graphene nanoribbon (ZGNR) edge play a pivotal role in the applications of graphene nanoribbons. However, the exact arrangements of the electron spins remain unclear to date. In this report, the electronic spin states of the ZGNR edge have been elucidated through a combination of quantum chemical investigation and previous electron spin resonance experiment observations. An alternating α and β spin configuration of the unpaired electrons along the ZGNR edge is established in ambient condition without any external magnetic field, and the origin of the spin magnetism of the ZGNR edge is revealed. It paves a pathway for the understanding and design of graphene based electronic and spintronic devices.
Lateral current generation in n-AlGaAs/GaAs heterojunction channels by Schottky-barrier gate illumination
We observe lateral currents induced in an n-AlGaAs/GaAs heterojunction channel of Hall bar geometry, when an asymmetric position of the Schottky metal gate is locally irradiated by a near-infrared laser beam. When the left side of the Schottky gate is illuminated with the laser, the lateral current flows from left to right in the two dimensional electron gas (2DEG) channel. In contrast, the right side illumination leads to the current from right to left. The magnitude of the lateral current is almost linearly dependent on the beam position, the current reaching its maximum for the beam at the edge of the Schottky gate. The experimental findings are well explained by a theory based on the current-continuity equation, where the lateral current in the 2DEG channel is driven by the photocurrent which vertically flows from the 2DEG to the Schottky gate.
PHOTOIONIZATION MODELING OF OXYGEN K ABSORPTION IN THE INTERSTELLAR MEDIUM: THE CHANDRA GRATING SPECTRA OF XTE J1817-330
We present detailed analyses of oxygen K absorption in the interstellar medium (ISM) using four high-resolution Chandra spectra toward the X-ray low-mass binary XTE J1817-330. The 11-25 A broadband is described with a simple absorption model that takes into account the pile-up effect and results in an estimate of the hydrogen column density. The oxygen K-edge region (21-25 A) is fitted with the physical warmabs model, which is based on a photoionization model grid generated with the XSTAR code with the most up-to-date atomic database. This approach allows a benchmark of the atomic data which involves wavelength shifts of both the K lines and photoionization cross sections in order to fit the observed spectra accurately. As a result we obtain a column density of N{sub H} = 1.38 {+-} 0.01 Multiplication-Sign 10{sup 21} cm{sup -2}; an ionization parameter of log {xi} = -2.70 {+-} 0.023; an oxygen abundance of A{sub O}= 0.689{sup +0.015}{sub -0.010}; and ionization fractions of O I/O = 0.911, O II/O = 0.077, and O III/O = 0.012 that are in good agreement with results from previous studies. Since the oxygen abundance in warmabs is given relative to the solar standard of Grevesse and Sauval, a rescaling with the revision by Asplund et al. yields A{sub O}=0.952{sup +0.020}{sub -0.013}, a value close to solar that reinforces the new standard. We identify several atomic absorption lines-K{alpha}, K{beta}, and K{gamma} in O I and O II and K{alpha} in O III, O VI, and O VII-the last two probably residing in the neighborhood of the source rather than in the ISM. This is the first firm detection of oxygen K resonances with principal quantum numbers n > 2 associated with ISM cold absorption.
Nonlinear fluid simulation of particle and heat fluxes during burst of ELMs on DIII-D with BOUT++ code [Fluid Simulation of Particle and Heat Fluxes during Burst of ELMs on DIID with BOUT++ code]
In order to study the distribution and evolution of the transient particle and heat fluxes during edge-localized mode (ELM) bursts, a BOUT++ six-field two-fluid model based on the Braginskii equations with non-ideal physics effects is used to simulate pedestal collapse in divertor geometry. We used the profiles from the DIII-D H-mode discharge #144382 with fast target heat flux measurements as the initial conditions for the simulations. Moreover, a flux-limited parallel thermal conduction is used with three values of the flux-limiting coefficient ${{\alpha}_{j}}$ , free streaming model with ${{\alpha}_{j}}=1$ , sheath-limit with ${{\alpha}_{j}}=0.05$ , and one value in between. The studies show that a 20 times increase in ${{\alpha}_{j}}$ leads to ~6 times increase in the heat flux amplitude to both the inner and outer targets, and the widths of the fluxes are also expanded. The sheath-limit model of flux-limiting coefficient is found to be the most appropriate one, which shows ELM sizes close to the measurements. The evolution of the density profile during the burst of ELMs of DIII-D discharge #144382 is simulated, and the collapse in width and depth of ${{n}_{\text{e}}}$ are reproduced at different time steps. The growing process of the profiles for the heat flux at divertor targets during the burst of ELMs measured by IRTV (infrared television) is also reproduced by this model. The widths of heat fluxes towards targets are a little narrower, and the peak amplitudes are twice the measurements possibly due to the lack of a model of divertor radiation which can effectively reduce the heat fluxes. The magnetic flutter combined with parallel thermal conduction is found to be able to increase the total heat loss by around 33% since the magnetic flutter terms provide the additional conductive heat transport in the radial direction. Finally, the heat flux profile at both the inner and outer targets is obviously broadened by magnetic flutter. The lobe structures near the X-point at LFS are both broadened and elongated due to the magnetic flutter.
Multimodal X-ray nano-spectromicroscopy analysis of chemically heterogeneous systems
Abstract Understanding the nanoscale chemical speciation of heterogeneous systems in their native environment is critical for several disciplines such as life and environmental sciences, biogeochemistry, and materials science. Synchrotron-based X-ray spectromicroscopy tools are widely used to understand the chemistry and morphology of complex material systems owing to their high penetration depth and sensitivity. The multidimensional (4D+) structure of spectromicroscopy data poses visualization and data-reduction challenges. This paper reports the strategies for the visualization and analysis of spectromicroscopy data. We created a new graphical user interface and data analysis platform named XMIDAS (X-ray multimodal image data analysis software) to visualize spectromicroscopy data from both image and spectrum representations. The interactive data analysis toolkit combined conventional analysis methods with well-established machine learning classification algorithms (e.g. nonnegative matrix factorization) for data reduction. The data visualization and analysis methodologies were then defined and optimized using a model particle aggregate with known chemical composition. Nanoprobe-based X-ray fluorescence (nano-XRF) and X-ray absorption near edge structure (nano-XANES) spectromicroscopy techniques were used to probe elemental and chemical state information of the aggregate sample. We illustrated the complete chemical speciation methodology of the model particle by using XMIDAS. Next, we demonstrated the application of this approach in detecting and characterizing nanoparticles associated with alveolar macrophages. Our multimodal approach combining nano-XRF, nano-XANES, and differential phase-contrast imaging efficiently visualizes the chemistry of localized nanostructure with the morphology. We believe that the optimized data-reduction strategies and tool development will facilitate the analysis of complex biological and environmental samples using X-ray spectromicroscopy techniques.
A Novel Multithreaded Algorithm For Extracting Maximal Chordal Subgraphs
Chordal graphs are triangulated graphs where any cycle larger than three is bisected by a chord. Many combinatorial optimization problems such as computing the minimum fill-in, the size of the maximum clique and the chromatic number are NP-hard on general graphs but have polynomial time solutions on chordal graphs. In this paper, we present a novel multithreaded algorithm to extract a maximal chordal subgraph from a general graph. Our algorithm is based on an iterative approach where each thread can asynchronously update a subset of edges that are dynamically assigned to it. We implement our algorithm on two different multithreaded architectures – Cray XMT, a massively multithreaded platform, and AMD Magny-Cours, a shared memory multicore platform. In addition to the proof of correctness, we present the performance of our algorithm using a testset of carefully generated synthetical graphs with up to half-a-billion edges and real world networks from gene correlation studies. We demonstrate that our algorithm achieves high scalability for all inputs on both types of architectures.
TU-F-18A-04: Use of An Image-Based Material-Decomposition Algorithm for Multi-Energy CT to Determine Basis Material Densities
Purpose: Published methods for image-based material decomposition with multi-energy CT images have required the assumption of volume conservation or accurate knowledge of the x-ray spectra and detector response. The purpose of this work was to develop an image-based material-decomposition algorithm that can overcome these limitations. Methods: An image-based material decomposition algorithm was developed that requires only mass conservation (rather than volume conservation). With this method, using multi-energy CT measurements made with n=4 energy bins, the mass density of each basis material and of the mixture can be determined without knowledge of the tube spectra and detector response. A digital phantom containing 12 samples of mixtures from water, calcium, iron, and iodine was used in the simulation (Siemens DRASIM). The calibration was performed by using pure materials at each energy bin. The accuracy of the technique was evaluated in noise-free and noisy data under the assumption of an ideal photon-counting detector. Results: Basis material densities can be estimated accurately by either theoretic calculation or calibration with known pure materials. The calibration approach requires no prior information about the spectra and detector response. Regression analysis of theoretical values versus estimated values results in excellent agreement for both noise-free and noisy data. For the calibration approach, the R-square values are 0.9960+/−0.0025 and 0.9476+/−0.0363 for noise-free and noisy data, respectively. Conclusion: From multi-energy CT images with n=4 energy bins, the developed image-based material decomposition method accurately estimated 4 basis material density (3 without k-edge and 1 with in the range of the simulated energy bins) even without any prior information about spectra and detector response. This method is applicable to mixtures of solutions and dissolvable materials, where volume conservation assumptions do not apply. CHM receives research support from NIH and Siemens Healthcare.
Ureter tracking and segmentation in CT urography (CTU) using COMPASS
Purpose: The authors are developing a computerized system for automated segmentation of ureters in CTU, referred to as combined model-guided path-finding analysis and segmentation system (COMPASS). Ureter segmentation is a critical component for computer-aided diagnosis of ureter cancer. Methods: COMPASS consists of three stages: (1) rule-based adaptive thresholding and region growing, (2) path-finding and propagation, and (3) edge profile extraction and feature analysis. With institutional review board approval, 79 CTU scans performed with intravenous (IV) contrast material enhancement were collected retrospectively from 79 patient files. One hundred twenty-four ureters were selected from the 79 CTU volumes. On average, the ureters spanned 283 computed tomography slices (range: 116–399, median: 301). More than half of the ureters contained malignant or benign lesions and some had ureter wall thickening due to malignancy. A starting point for each of the 124 ureters was identified manually to initialize the tracking by COMPASS. In addition, the centerline of each ureter was manually marked and used as reference standard for evaluation of tracking performance. The performance of COMPASS was quantitatively assessed by estimating the percentage of the length that was successfully tracked and segmented for each ureter and by estimating the average distance and the average maximum distance between the computer and the manually tracked centerlines. Results: Of the 124 ureters, 120 (97%) were segmented completely (100%), 121 (98%) were segmented through at least 70%, and 123 (99%) were segmented through at least 50% of its length. In comparison, using our previous method, 85 (69%) ureters were segmented completely (100%), 100 (81%) were segmented through at least 70%, and 107 (86%) were segmented at least 50% of its length. With COMPASS, the average distance between the computer and the manually generated centerlines is 0.54 mm, and the average maximum distance is 2.02 mm. With our previous method, the average distance between the centerlines was 0.80 mm, and the average maximum distance was 3.38 mm. The improvements in the ureteral tracking length and both distance measures were statistically significant (p < 0.0001). Conclusions: COMPASS improved significantly the ureter tracking, including regions across ureter lesions, wall thickening, and the narrowing of the lumen.
TH-AB-BRA-01: A Novel Doubly-Focused Multileaf Collimator Design for MR-Guided Radiation Therapy
Purpose: To describe the physical and dosimetric properties of a novel double-stack multileaf collimator (MLC). Methods: One of the compromises made in the MLC design has been to employ linear-motion singly-divergent shapes. Because the MLC leading edge moves linearly, it is rounded to provide a consistent, albeit compromised penumbra. The MLC employed in the new linac-based MR-IGRT unit is designed to be doubly focused in that each leaf moves in an arc centered at the source, and the sides of the leaves are machined such that they lie parallel to a line between the leaf edge and the source. The curvature of the MLC keeps motors and encoders in lower magnetic field. However, high spatial-resolution leaves are difficult to manufacture to sufficiently tight tolerances and difficult to move due to restricted space on the gantry. Wider leaves alleviate this problem with less moving parts but the coarse resolution disallows treating very small lesions. This compromise has been overcome by splitting the MLC leaf bank into two sets, stacked one upon the other and offset half of a leaf width. The dosimetry has been simulated using Monte-Carlo and a 6 MV linac in a 0.35 T magnetic field. Results: The combined MLC leaf set has a spatial resolution of effectively half of the leaf width, 4mm here. The dosimetry resolution and conformality are consistent with 4mm wide MLC assisted by inverse fluence modulation. Also, because each leaf junction is backed up by the stacked leaf that lies over the junction, the problem of tongue-and-groove dosimetry has been greatly reduced. The novel MLC design allows the use of more powerful leaf motors than would be otherwise possible if a single MLC bank is employed. Conclusions: The stacked MLC will provide highly conformal dose distributions suitable for stereotactic radiation therapy of small lesions. The research was funded by ViewRay, Inc.
Control of Interface- and Mesoscopic Structure in High Performance Organic Solar Cells: Towards a Predictive Device Paradigm [and earlier project titles]. Final Technical Report for DE-FG02-98ER45737
This document represents the cumulative, final technical report for Grant No. DE-FG02-98ER45737, the title of which has changed with each funding period, but the research pursued is within a coherent overall theme of methods and technique developments that exploit contrast at the carbon absorption edge to characterize complex organic materials and the use of these synchrotron radiation-based methods for important research challenges in polymer physics and Materials Science. The last three funding periods focused on organic devices and in particular organic solar cells (OSCs), owing to their extra-ordinarily complex morphology, yet high potential as a cheap and printable power-conversion technology.