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At least 307 records · Page 17

Low-frequency Raman spectrum of 2D layered perovskites: Local atomistic motion or superlattice modes?

We report the low-frequency Raman spectrum (ω = 10 cm -1 –150 cm -1 ) of a wide variety of alkylammonium iodide based 2D lead halide perovskites (2D LHPs) as a function of A-site cation (MA = methylammonium and FA = formamidinium), octahedral layer thickness (n = 2–4), organic spacer chain length (butyl-, pentyl-, hexyl-), and sample temperature (T = 77 K–293 K). Using density functional theory calculations under the harmonic approximation for n = 2 BA:MAPbI, we assign several longitudinal/transverse optical phonon modes between 30 cm -1 and 100 cm -1 , the eigen displacements of which are analogous to that observed previously for octahedral twists/distortions in bulk MAPbI. Additionally, we propose an alternative assignment for low-frequency modes below this band (<30 cm -1 ) as zone-folded longitudinal acoustic phonons corresponding to the periodicity of the entire layered structure. Furthermore, we compare measured spectra to predictions of the Rytov elastic continuum model for zone-folded dispersion in layered structures. Our results are consistent across the various 2D LHPs studied herein, with energetic shifts of optical phonons corresponding to microscopic structural differences between materials and energetic shifts of acoustic phonons according to changes in the periodicity and elastic properties of the perovskite/organic subphases. This study highlights the importance of both the local atomic order and the superlattice structure on the vibrational properties of layered 2D materials.

2D materials↗

Role of mechanical stress localizations on the radiation hardness of AlGaN/GaN high electron mobility transistors

Multi-material, multi-layered systems such as AlGaN/GaN high electron mobility transistors (HEMTs) contain residual mechanical stresses that arise from sharp contrasts in device geometry and materials parameters. These stresses, which can be either tensile or compressive, are difficult to detect and eliminate because of their highly localized nature. We propose that their high-stored internal energy makes potential sites for defect nucleation sites under radiation, particularly if their locations coincide with the electrically sensitive regions of a transistor. In this study, we validate this hypothesis with molecular dynamic simulation and experiments exposing both pristine and annealed HEMTS to 2.8 MeV Au +3 irradiation. Our unique annealing process uses mechanical momentum of electrons, also known as the electron wind force (EWF) to mitigate the residual stress at room temperature. High-resolution transmission electron microscopy and cathodoluminescence spectra reveal the reduction of point defects and dislocations near the two-dimensional electron gas region of EWF-treated devices compared to pristine devices. The EWF-treated HEMTs showed relatively higher resilience with approximately 10% less degradation of drain saturation current and ON-resistance and 5% less degradation of peak transconductance. Both mobility and carrier concentration of the EWF-treated devices were less impacted compared to the pristine devices. Our results suggest that the lower density of nanoscale stress localization contributed to the improved radiation tolerance of the EWF-treated devices. Intriguingly, the EWF is found to modulate the defect distribution by moving the defects to electrically less sensitive regions in the form of dislocation networks, which act as sinks for the radiation induced defects and this assisted faster dynamic annealing.

AlGaN/GaN HEMTs↗

A powerful local shear instability in weakly magnetized disks. III - Long-term evolution in a shearing sheet. IV - Nonaxisymmetric perturbations

The nonlinear evolution of the recently identified accretion disk magnetic shear instability is investigated through a series of numerical simulations. Finite-difference computations of the equations of compressible MHD are carried out on an axisymmetric shearing sheet system with periodic boundary conditions designed to approximate a local region within an accretion disk. Initial field configurations that include some net vertical component evolve into a nonlinear, exponentially growing solution with large poloidal velocities and magnetic fields with energies comparable to the thermal energy density. The stability of a purely azimuthal field configuration is examined, and it is found that nonaxisymmetric instability is present, but with a growth time measured in tens of orbital periods. In general, the most rapid growth occurs for very small radial and azimuthal wavenumbers, leading to coherent magnetic field structure in planes parallel to the disk. It is suggested that this instability is a key ingredient for the generation of magnetic fields in disks.

Hawley, John F.↗

Comparison between Liouville's theorem and observed latitudinal distributions of trapped ions in the plasmapause region

The presence of anisotropic plasma distributions, trapped at the Earth's magnetic equator, has consequences for the electric field structure which must exist in equilibrium along the magnetic field line. Data from SCATHA and Dynamics Explorer 1 indicate that the core ion distributions at the magnetic equator can be well described as bi-Maxwellian distributions, with a perpendicular temperature an order of magnitude larger than the parallel temperature. A collisionless model is developed for the variation in plasma parameters, following the forms developed by Whipple (1977). If the core electron anisotropy is low, the resulting electric field of approximately 0.1 microV/m is pointed away from the equator. Under these conditions the self-consistent electric field will not overcome the effects of magnetic trapping. The resulting potential distribution results in a local maximum in total plasma density at the equator. Only when the electron distribution is primarily field-aligned can there be a density minimum at the equator. Comparisons are made between this model and the observed variations in DE 1 plasma parameters with latitude.

Olsen, R. C.↗

Reconstructing the Sky Location of Gravitational-Wave Detected Compact Binary Systems: Methodology for Testing and Comparison

The problem of reconstructing the sky position of compact binary coalescences detected via gravitational waves is a central one for future observations with the ground-based network of gravitational-wave laser interferometers, such as Advanced LIGO and Advanced Virgo. Different techniques for sky localization have been independently developed. They can be divided in two broad categories: fully coherent Bayesian techniques, which are high latency and aimed at in-depth studies of all the parameters of a source, including sky position, and "triangulation-based" techniques, which exploit the data products from the search stage of the analysis to provide an almost real-time approximation of the posterior probability density function of the sky location of a detection candidate. These techniques have previously been applied to data collected during the last science runs of gravitational-wave detectors operating in the so-called initial configuration. Here, we develop and analyze methods for assessing the self consistency of parameter estimation methods and carrying out fair comparisons between different algorithms, addressing issues of efficiency and optimality. These methods are general, and can be applied to parameter estimation problems other than sky localization. We apply these methods to two existing sky localization techniques representing the two above-mentioned categories, using a set of simulated inspiralonly signals from compact binary systems with a total mass of equal to or less than 20M solar mass and nonspinning components. We compare the relative advantages and costs of the two techniques and show that sky location uncertainties are on average a factor approx. equals 20 smaller for fully coherent techniques than for the specific variant of the triangulation-based technique used during the last science runs, at the expense of a factor approx. equals 1000 longer processing time.

technique used↗

Magnetization dynamics with time-dependent spin-density functional theory: Significance of exchange-correlation torques

In spin-density functional theory (SDFT) for noncollinear magnetic materials, the Kohn-Sham system features exchange-correlation (xc) scalar potentials and magnetic fields. The significance of the xc magnetic fields is not very well explored; in particular, they can give rise to local torques on the magnetization, which are absent in standard local and semilocal approximations. Here, exact benchmark solutions for a five-site extended Hubbard lattice at half filling and in the presence of spin-orbit coupling are compared with SDFT results obtained using orbital-dependent exchange-only approximations. The magnetization dynamics following short-pulse excitations is found to be reasonably well described in the exchange-only approximation for weak to moderate interactions. For stronger interactions and near transitions between magnetically ordered and frustrated phases, exchange and correlation torques tend to compensate each other and must both be accounted for.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Evaluating Short-warning Mitigation via Intentional Robust Disruption of a Hypothetical Impact of Asteroid 2023 NT1

We investigate various short-warning mitigation scenarios via fragmentation for a hypothetical impact of asteroid 2023 NT1, a near-Earth object (NEO) that was discovered on 2023 July 15, two days after its closest approach to Earth on July 13. The asteroid passed by Earth within ∼0.25 lunar distances, with a closest approach of ∼1 × 10 5 km and a velocity of 11.27 km s −1 . Its size remains largely uncertain, with an estimated diameter range of 26–58 m and a most probable estimate of 34 m (JPL Sentry, 2023 September 15; weighted by the NEO size frequency distribution). If 2023 NT1 had collided with Earth, it could have caused significant local damage. Assuming a spherical asteroid with a diameter of 34 m, uniform density of 2.6 g cm −3 , and impact velocity of 15.59 km s −1 , a collision would have yielded an estimated impact energy of ∼1.5 Mt, approximately 3 times the energy of the Chelyabinsk airburst in 2013. We analyze the effectiveness of mitigation via intentional robust disruption for objects similar to 2023 NT1. We utilize Pulverize It (PI), a NASA Innovative Advanced Concepts study of planetary defense via fragmentation, to model potential mitigation scenarios through simulations of hypervelocity asteroid disruption and atmospheric ground effects in the case of a terminal defense mode. Simulations suggest that PI is an effective multimodal approach for planetary defense that can operate in extremely short interdiction modes, in addition to long interdiction timescales with extended warning. Our simulations support the proposition that threats like 2023 NT1 can be effectively mitigated with intercepts of 1 day (or less) prior to impact, yielding minimal to no ground damage.

Asteroids↗

Implicit treatment of the unsteady full potential equation in conservation form

An implicit, conservative treatment for the unsteady full potential equation in two-dimensions is presented. The method employs a local time linearization for density, and introduces flux biasing concepts based on sonic conditions for the generation of artificial viscosity to capture shocks without any overshoots. The boundary condition is treated implicitly using a splitting procedure consistent with the approximate factorization scheme. This allows for extremely large Courant numbers, even for nonorthogonal grid at the body. The method has application not only to unsteady problems, but also to generate the starting blunt body solution for a supersonic full potential marching code. Results are presented for flows over cylinders, spheres and airfoils. Comparisons are made with available Euler and full potential results, and are in excellent agreement.

Shankar, V.↗

Dose Rate Analysis of the WCS Consolidated Interim Storage Facility

This report describes a confirmatory calculation for a proposed consolidated interim storage facility (CISF) to support the US Nuclear Regulatory Commission’s review of the license application submitted by the Interim Storage Partners. The scope of this report is limited to an assessment of the annual dose from direct radiation associated with Phase 1 of the Waste Control Specialists (WCS) CISF and the determination of the minimum controlled area boundary based on the 10 CFR 72.104 limit of 25 mrem annual dose to the whole body. The confirmatory dose rate calculations used the source term and shielding calculation capabilities of the SCALE 6.2.3 computer code system. The calculation method employed in the confirmatory calculations uses a detailed Monte Carlo radiation transport simulation from source to dose rate. This method differs from the two-step method used in the safety analysis report (SAR), which requires determination of the photon and neutron energy and angular distributions on the cask external surface and then the use of this surface source in a new radiation transport calculation to determine dose rate as a function of distance from the storage facility. A simulation was made using the complete site geometry (all casks present) but with only one cask containing source, and a total of 467 independent calculations were performed to obtain the dose rate maps produced by each storage cask. Basic input data and assumptions used in the SAR (e.g., cask design parameters and design basis assembly characteristics) were used in this confirmatory calculation for consistency with the SAR. Local atmospheric conditions for skyshine calculations were simulated using US standard atmosphere data, which describe average air temperature, pressure, and density as a function of altitude. The determined minimum required distances from the WCS Phase 1 CISF to a contour defined by the 25 mrem annual dose limit were approximately 623 m (0.387 miles) in the N-NE direction, 594 m (0.369 miles) in the SSW direction, and 533 m (0.331 miles) in the E-SE direction and the W-NW direction. The annual dose results of the confirmatory calculation are in relatively good agreement with the annual dose values presented in the WCS SAR. The annual dose produced by the Phase 1 CISF at the nearest site boundary, 0.75 miles away from the CISF, was estimated by this study to be approximately 6.02E-02 ± 2.0E-04 mrem, which is significantly smaller than the 25 mrem annual dose limit provided in 10 CFR 72.104. The SAR annual dose rate value for the nearest site boundary was 7.52E-2 mrem, which included 7.73E-03 mrem due to postulated leakage of the FO-, FC-, and FF-canisters. A comparison with the dose rate values reported in the SAR for 16 detector locations, D1 through D16, on the protected area boundary is also included in this report. This comparison shows that the SAR determined higher annual dose values for detectors D1 through D14 by 12% to 45% and lower annual dose values for detectors D15 and D16 by 18% and 8%, respectively, as compared with this ORNL confirmatory calculation. Sensitivity studies have been performed to support a comprehensive review of the application. In these studies, the effects on dose rate of the modeled air volume, density, and humidity were analyzed. The sensitivity calculations showed that the air volume used in the Monte Carlo simulations was adequate and that a larger air volume would not further increase the dose rate due to skyshine contributions. The sensitivity analysis showed that simulation of local atmospheric conditions is important for the accuracy of dose rate estimates at large distances from the facility. Air humidity was demonstrated to have negligible effects on dose rate values for the simulated local atmospheric conditions.

61 RADIATION PROTECTION AND DOSIMETRY↗

Modelling CLPX IOP3 Radiometric Data by Means of the Dense Media Theory: Preliminary Results for the LSOS Test Site

The capabilities of the Dense Media Radiative Transfer model using the Quasi Crystalline Approximation with Coherent Potential (QCA-CP) to reproduce measured radiometric data were tested using the University of Tokyo Ground Based Microwave Radiometer (GBMR-7) during the third Intensive Observation Period (IOP3) of the NASA Cold-land Processes Field Experiment (CLPX). The data were collected at the Local-Scale Observation Site (LSOS), a 0.8-ha study site consisting of two open meadows separated by trees. Intensive measurements were also made of snow depth and temperature, density, and grain size profiles. A DMRT model is needed to describe radiative transfer in a medium such as snow because the assumption of independent scattering used in classical radiative transfer theory (CRT) is not valid. Validation of the DMRT approach requires a relationship between measured snow grain size and the DMRT approximation of snow grain radius as spherical particles with a mean radius of the log-normal particle-size distribution. This relationship is very important for a better understanding of snow modelling and for practical applications. DMRT simulations were compared with observations of microwave brightnesses at 18.7, 36.5 and 89-GHz (V and H polarizations) collected on February-1 9-25, 2003. Observation angles ranged from 30\deg to 70\deg. Model inputs included measured snow parameters except mean grain size. The average snow temperature, fractional volume and depth were held constant, together with the ice and soil permittivities. The minimum and maximum measured mean grain sizes were used to test the capabilities of the DMRT to reproduce the brightnesses as upper and lower limits. The sensitivity to the largest and smallest measured grain size in the three classes of minimum, medium and maximum observed grain sizes was also investigated. DMRT particle sizes yielding a best-fit to the experimental data for each date were computed. Results show that the measured brightnesses fall within the range of simulated brightnesses using the smallest and largest measured grain size values. The DMRT best-fit radii are comparable to the average radii for the medium observed grain sizes.

Tedesco, Marco↗

Statics of the nightside Jovian plasma sheet

Data are analyzed from the low energy charged particle (LECP) and magnetic field (MAG) experiments on the Voyager 2 spacecraft that demonstrate that the configuration of the Jovian plasma sheet at distances of about .80 to about 120 Jupiter radii is determined by ions (protons and heavier nuclei) of energies greater than approximately 30 keV. The energy densities of these ions are sufficient to provide the diamagnetic depressions in the magnetic field strengths observed as the spacecraft crossed the Jovian plasma sheet. The particle bulk direction of motion is predominantly across the local magnetic field, consistent with that expected from corotation of the planetary magnetic field.

Lanzerotti, L. J.↗

Plasma observations at Venus with Galileo

Plasma measurements were obtained with the Galileo spacecraft during an approximately 3.5-hour interval in the vicinity of Venus on February 10, 1990. Several crossings of the bow shock in the local dawn sector were recorded before the spacecraft passed into the solar wind upstream from this planet. Solar wind densities and bulk speeds were determined from the electron velocity distributions. A magnetic field-aligned distribution of hotter electrons or 'strahl' was also found in the solar wind. Ions streaming into the solar wind from the bow shock were detected. Electron heating at the bow shock, about 20 percent, was notably small, with substantial density increases by factors of 2 to 3 at the day side of the shock that decrease for shock crossings further downstream from the planet. A search for pickup ions from the hot hydrogen and oxygen planetary coronas yielded an upper limit for these densities in the range of 0.001 ion/cu cm, which is consistent with densities expected from current models of neutral gas densities.

Frank, L. A.↗

Detection of the 158 Micrometers[CII] Transition at z=1.3: Evidence for a Galaxy-Wide Starburst

We report the detection of 158 micrometer [C II] fine-structure line emission from MIPS J 142824.0+3526l9, a hyperluminous (L(sub IR) approx. 10(exp 13) Solar Luminosity starburst galaxy at z = 1.3. The line is bright, corresponding to a fraction L[C II]/L(sub FIR) approx. equals 2 x l0(exp -3) of the far-IR(FIR) continuum. The [C II], CO, and FIR continuum emission may be modeled as arising from photodissociation regions (PDRs) that have a characteristic gas density of n approx. 10(exp 4.2)/cu cm., and that are illuminated by a far-UV radiation field approx. 10(exp 3.2) times more intense than the local interstellar radiation field. The mass in these PDRs accounts for approximately half of the molecular gas mass in this galaxy. The L[C II]/L(sub F1R) ratio is higher than observed in local ultraluminous infrared galaxies or in the few high-redshift QSOs detected in [C II], but the L[CII]/L(sub FIR) and L(sub CO)/L(sub FIR) ratios are similar to the values seen in nearby starburst galaxies

Hailey-Dunsheath, S.↗

Efficient Implementation of an Optimal Interpolator for Large Spatial Data Sets

Scattered data interpolation is a problem of interest in numerous areas such as electronic imaging, smooth surface modeling, and computational geometry. Our motivation arises from applications in geology and mining, which often involve large scattered data sets and a demand for high accuracy. The method of choice is ordinary kriging. This is because it is a best unbiased estimator. Unfortunately, this interpolant is computationally very expensive to compute exactly. For n scattered data points, computing the value of a single interpolant involves solving a dense linear system of size roughly n x n. This is infeasible for large n. In practice, kriging is solved approximately by local approaches that are based on considering only a relatively small'number of points that lie close to the query point. There are many problems with this local approach, however. The first is that determining the proper neighborhood size is tricky, and is usually solved by ad hoc methods such as selecting a fixed number of nearest neighbors or all the points lying within a fixed radius. Such fixed neighborhood sizes may not work well for all query points, depending on local density of the point distribution. Local methods also suffer from the problem that the resulting interpolant is not continuous. Meyer showed that while kriging produces smooth continues surfaces, it has zero order continuity along its borders. Thus, at interface boundaries where the neighborhood changes, the interpolant behaves discontinuously. Therefore, it is important to consider and solve the global system for each interpolant. However, solving such large dense systems for each query point is impractical. Recently a more principled approach to approximating kriging has been proposed based on a technique called covariance tapering. The problems arise from the fact that the covariance functions that are used in kriging have global support. Our implementations combine, utilize, and enhance a number of different approaches that have been introduced in literature for solving large linear systems for interpolation of scattered data points. For very large systems, exact methods such as Gaussian elimination are impractical since they require 0(n(exp 3)) time and 0(n(exp 2)) storage. As Billings et al. suggested, we use an iterative approach. In particular, we use the SYMMLQ method, for solving the large but sparse ordinary kriging systems that result from tapering. The main technical issue that need to be overcome in our algorithmic solution is that the points' covariance matrix for kriging should be symmetric positive definite. The goal of tapering is to obtain a sparse approximate representation of the covariance matrix while maintaining its positive definiteness. Furrer et al. used tapering to obtain a sparse linear system of the form Ax = b, where A is the tapered symmetric positive definite covariance matrix. Thus, Cholesky factorization could be used to solve their linear systems. They implemented an efficient sparse Cholesky decomposition method. They also showed if these tapers are used for a limited class of covariance models, the solution of the system converges to the solution of the original system. Matrix A in the ordinary kriging system, while symmetric, is not positive definite. Thus, their approach is not applicable to the ordinary kriging system. Therefore, we use tapering only to obtain a sparse linear system. Then, we use SYMMLQ to solve the ordinary kriging system. We show that solving large kriging systems becomes practical via tapering and iterative methods, and results in lower estimation errors compared to traditional local approaches, and significant memory savings compared to the original global system. We also developed a more efficient variant of the sparse SYMMLQ method for large ordinary kriging systems. This approach adaptively finds the correct local neighborhood for each query point in the interpolation process.

Memarsadeghi, Nargess↗

Quasi-steady plasma acceleration.

A coaxial plasma accelerator driven by protracted pulses of current in the range of 10,000 to 100,000 A and synchronized mass flows from 1.0 to 36 g/sec argon attains, after some tens of microseconds, a stable magnetoplasmadynamic acceleration mode. This 'quasi-steady' discharge form is characterized by constant terminal voltage and current, a diffuse, fixed current distribution within the discharge, and a steady plasma efflux at velocities of approximately 20 km/sec. Measured potential distributions reveal that the bulk of the arc voltage gradient, exclusive of the electrode falls, occurs within two diameters of the cathode, and is normal to it. The anode fall voltage varies inversely with local current density, implying substantially lower anode losses at higher power arc operation. Spectroscopic, potential, and velocity measurements indicate the existence of a characteristic mass flow rate for a given current, below which arc operation becomes erratic.

Jahn, R. G.↗

Measurement of 200-400 nm solar UV fluxes on the STRATCOM 8A balloon flight

A filter wheel UV Spectroirradiometer was used to measure solar UV fluxes in 10 bandpasses in the 200-400 nm region at altitudes up to 40 km on Stratcom 8A. Ozone layer thicknesses were derived from the balloon ascent measurements and an ozone density profile obtained. Measurements at the 39-40 km float altitude before and after local noon give a solar flux in the (220 + or - 5) nm O2-O3 transmission window of 4.53 x .000001 W/(cm squared-nm) at approximately 1 A U on 29 September 1977, when the sunspot number was about 63.

Hanser, F. A.↗

Spectral scheme for atomic structure calculations in density functional theory

In this study, we present a spectral scheme for atomic structure calculations in pseudopotential Kohn-Sham density functional theory. In particular, after applying an exponential transformation of the radial coordinates, we employ global polynomial interpolation on a Chebyshev grid, with derivative operators approximated using the Chebyshev differentiation matrix, and integrations using Clenshaw-Curtis quadrature. We demonstrate the accuracy and efficiency of the scheme through spin-polarized and unpolarized calculations for representative atoms, while considering local, semilocal, and hybrid exchange-correlation functionals. In particular, we find that $\mathcal{O}$(200) grid points are sufficient to achieve an accuracy of 1 microhartree in the eigenvalues for optimized norm conserving Vanderbilt pseudopotentials spanning the periodic table from atomic number Ζ = 1 to 83.

74 ATOMIC AND MOLECULAR PHYSICS↗

Impact of Disorder and Defects on Bond Energies in Highly Fluorinated Graphene

Fluorinated graphite materials are of interest for an assortment of applications and can be synthesized under a variety of synthetic conditions from many different types of carbon. Due to such variations, structural disorders in the form of defects and polymorphism are often present. Here, we investigate the impact of local structural variations on the C–F bond dissociation energies (BDEs) in carbon-based fluoride materials using density functional theory (DFT) computational methods. Employing fluorographene (FG) cluster models, we determine the impact of different C–F bonding configurations in the core of each platelet on the equilibrium BDEs for each C–F bond. The introduction of structural disorder decreases the first C–F BDE by approximately 1 eV compared to the canonical arrangement of axial C–F bonds ordered as in a network of cyclohexane “chairs”. Variability of calculated BDEs among the different polymorphs decreases upon subsequent F removal. Common structural tendencies of the adiabatic defluorination pathways for each polymorph are identified. In conclusion, our analysis suggests that at F/C ratios near 1.0, disorder in the local structure can play a significant role in the energetics of the initial carbon fluoride defluorination and that the influence of this configurational disorder diminishes with decreasing F/C ratios.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗