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At least 325 records · Page 18

Anderson impurity mechanism for a multi-level model in δ-Pu

Abstract Electronic correlations and spin–orbit interactions in plutonium create variations in the bonding behavior of each of its allotropes. In δ -Pu, the 5f electrons lie at the tipping point between itinerant and localized behavior which has made the use of mixed-level models successful in describing its mechanical properties. The mechanism for the emergence of a mixed-level model has not yet been understood. We use a series of density functional theory approximations to understand the interactions that create a mixed-level description of δ -Pu which leads to accurate physical properties. With the intersite interactions present in the hybrid functional, we show that a single 5f electron engages in orbital-selective bonding that can be understood with an Anderson impurity picture. The Anderson model gives us a mechanism to understand how the bonding in δ -Pu evolves as a function of the interactions in the material such that we obtain both the accuracy and physics of the multi-level models from ab initio theory.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗

Control of plasmons in topological insulators via local perturbations

Here, we use a fully quantum mechanical approach to demonstrate control of plasmonic excitations in prototype models of topological insulators by molecule-scale perturbations. Strongly localized surface plasmons are present in the host systems, arising from the topologically nontrivial single-particle edge states. A numerical evaluation of the random phase approximation equations for the perturbed systems reveals how the positions and the internal electronic structure of the added molecules affect the degeneracy of the locally confined collective excitations, i.e., shifting the plasmonic energies of the host system and changing their spatial charge density profile. In particular, we identify conditions under which significant charge transfer from the host system to the added molecules occurs. Furthermore, the induced field energy density in the perturbed topological systems due to external electric fields is determined.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Vertical-Bloch-Line Memory

Vertical-Bloch-line memory is developmental very-large-scale integrated-circuit block-access magnetic memory. Stores data in form of localized pairs of twists (VBL pairs) in magnetic field at edge of ferromagnetic domain in each stripe. Presence or absence of VBL pair at bit position denotes one or zero, respectively. Offers advantages of resistance to ionizing radiation, potential areal storage density approximately less than 1 Gb/cm squared, data rates approximately less than 1 Gb/s, and average access times of order of milliseconds. Furthermore, mass, volume, and demand for power less than other magnetic and electronic memories.

Katti, Romney R.↗

Surface gravity waves at equilibrium with a steady wind

Observations of wave fields' spatial evolution and of gravity wave spectra S(sub omega) are analyzed on the basis of the data reported by several research groups as well as on a 2-year data set of wind and wave measurements by stationary National Oceanic and Atmospheric Administration buoys near the Hawaiian Islands. We seek to clarify the role of the wave energy advection (with the wave group velocity) in the overall energy balance. This advective transfer appears to be no less important than the local (breaking wave induced) dissipation as a factor of wind-wave equilibrium. The advection is found to manifest itself in the shape of wave spectra by reducing the rate at which the spectra density of the wave energy, S(sub omega approximately omega (exp -p), falls off as the frequency increases away from the spectra peak. This and other conclusions are derived by comparing the field observations with theoretical predictions of the weak turbulence theory for a spatially inhomogeneous, statistically stationary, wave field. The observations also indicate that the typical wave age xi = C(sub 0)/U in the open ocean is much greater than the limiting value 1.2 attributed to the 'fully developed sea.' Although the observed spectra can be approximated by a power law with a single 'effective' exponent, this apparent exponent, p, is found to depend on the wave age. At high xi and at frequencies below the generation range, -p tends to -3 rather than the value of -11/3 predicted by the Zakharov-Zaslavskii theory. This deviation is interpreted as pointing to a nonconservative nature of the inverse cascade, the latter including a leakage of energy to low-wavenumber modes. Dependence of the overall effective exponent on xi is shown to be responsible for variation in the coefficients b, B, c, C appearing in empirical fetch laws, such as xi = C bar-x (exp c) and e = B bar-x (exp B), where bar-x and e are the dimensionless fetch and wave energy, respectively.

Glazman, Roman E.↗

Variance Reduction within Implicit Monte Carlo Thermal Radiation Transport using the Local Importance Function Transform [Slides]

System of equations derived by Fleck and Cummings to model time-dependent thermal radiative transfer (TRT) problems: Solution of radiation specific intensity (I), non-linearly coupled to material internal energy (U); Absorption and re-emission approximated by effective scattering events. Useful for high-energy density physics simulations: i.e., astrophysics, inertial confinement fusion (ICF). Whereas deterministic methods are fully discretized and free of statistical noise, Monte Carlo methods allow for dynamic sampling of the phase space at the price of statistical noise; Monte Carlo methods are also characterized by a slow $\frac{1}{√Ν}$ convergence rate.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

On the connection between perturbation theory and new semiclassical expansion in quantum mechanics

Here, it is shown that for the one-dimensional anharmonic oscillator with potential V(x) = ax 2 + bgx 3 + ... = $\frac{1}{g^2}$ $\hat{V}$ (gx), as well as for the radial oscillator V(r) = $\frac{1}{g^2}$ $\hat{V}$ (gr) and for the perturbed Coulomb problem V(r) = $\frac{a}{r}$ + βgr + ... = g $\tilde{V}$ (gr), the Perturbation Theory in powers of the coupling constant g (weak coupling regime) and the semiclassical expansion in powers of $\hbar$ 1/2 for the energies coincide. This is related to the fact that the dynamics developed in two spaces: x (r)-space and gx (gr)-space, lead to the same energy spectra. The equations which govern dynamics in these two spaces, the Riccati-Bloch equation and the Generalized Bloch equation, respectively, are presented. It is shown that the perturbation theory for the logarithmic derivative of the wavefunction in - space leads to (true) semiclassical expansion in powers of $\hbar$ 1/2 ; for the one-dimensional case this corresponds to the flucton calculus for the density matrix in the path integral formalism in Euclidean (imaginary) time proposed by one of the authors. Matching the perturbation theory in powers of g and the semiclassical expansion in powers of $\hbar$ 1/2 for the wavefunction leads to a highly accurate local approximation in the entire coordinate space, its expectation value for the Hamiltonian provides a prescription for the summation of the perturbative (trans)-series.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Optical response and band structure of LiCoO 2 including electron-hole interaction effects

The optical response functions and band structures of LiCoO 2 are studied at different levels of approximation, from density functional theory (DFT) in the generalized gradient approximation (GGA) to quasiparticle self-consistent QSGW (with G for Green's function and W for screened Coulomb interaction) without and with ladder diagrams ($QSG\hat{W}$) and the Bethe Salpeter Equation (BSE) approach. The QSGW method is found to strongly overestimate the band gap and electron-hole or excitonic effects are found to be important. They lower the quasiparticle gap by only about 11~\% but the lowest energy peaks in absorption are found to be excitonic in nature. The contributions from different band to band transitions and the relation of excitons to band-to-band transitions are analyzed. Finally, the excitons are found to be strongly localized. Finally, a comparison to experimental data is presented.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Validation of SOLPS-ITER simulations with kinetic, fluid, and hybrid neutral models for JET-ILW low-confinement mode plasmas

For JET L-mode plasmas in low-recycling conditions (electron temperature at the outer strike point, T e,ot ≳ 30 eV ), SOLPS-ITER simulations agree within the error bars for the experimental profiles at the low-field side (LFS) divertor target. The peak Balmer-α (Dα ) emission in the LFS divertor agrees within the error bars of the KS3 filterscope diagnostic, but is approximately 30% lower than the peak value of the KT1 spectrometer. Simulations have been performed with fluid, kinetic, and hybrid models for the neutrals. The large fluid-kinetic discrepancies of more than a factor 2 are successfully corrected by using a hybrid fluid-kinetic approach, for which kinetic atoms are transferred to the fluid population when the local Knudsen number of the atom becomes smaller than a user-defined transition Knudsen number Kn t . The hybrid-kinetic discrepancies are limited to a few % for Kn t ≤ 100 . When increasing the upstream density to high-recycling conditions, at the onset of detachment ( T e,ot ≈ 5 eV ), the simulations predict more than a factor 2 lower peak ion saturation current to the LFS divertor than the experiments. Also the Dα emission is underpredicted with approximately a factor 2. For these high-recycling conditions, the fluid-kinetic discrepancies are limited to maximum 50%, which are again corrected by using the hybrid approach.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Near-resonant excitation and propagation of eccentric density waves by external forcing

An overview is presented of the astronomical evidence that relatively massive, distended, gaseous disks form as a natural by-product of the process of star formation, and also the numerical evidence that SLING-amplified eccentric modes in the outer parts of such disks can drive one-armed spiral density waves in the inner parts by near-resonant excitation and propagation. An ordinary differential equation (ODE) of the second order that approximately governs the nonlocalized forcing of waves in a disk satisfying Lindblad resonance almost everywhere is derived. When transformed and appended with an extra model term, this ODE implies, for free waves, the usual asymptotic results of the WKBJ dispersion relationship and the propagation Goldreich-Tremaine (1978) formula for the resonant torque exerted on a localized Lindblad resonance. An analytical solution is given for the rate of energy and angular momentum transfer by nonlocalized near-resonant forcing in the case when the disk has power-law dependences on the radius of the surface density and temperature.

Ostriker, Eve C.↗

Emergent hydrodynamic mode on SU(2) plaquette chains and quantum simulation

We search for emergent hydrodynamic modes in real-time Hamiltonian dynamics of 2+1-dimensional SU(2) lattice gauge theory on a quasi-one-dimensional plaquette chain, by numerically computing symmetric correlation functions of energy densities on lattice sizes of about 20 with the local Hilbert space truncated at 𝑗 max = $\frac{1}{2}$. Because of the Umklapp processes, we only find a mode for energy diffusion. The symmetric correlator exhibits transport peak near zero frequency with a width approximately proportional to momentum squared at small momentum, when the system is fully quantum ergodic, as indicated by the eigenenergy level statistics. This transport peak leads to a power-law 𝑡 −$\frac{1}{2}$ decay of the symmetric correlator at late time, also known as the long-time tail, as well as diffusionlike spreading in position space. We also introduce a quantum algorithm for computing the symmetric correlator on a quantum computer and find it gives results consistent with exact diagonalization when tested on the IBM emulator. Finally we discuss the future prospect of searching for the sound modes.

Hamiltonian systems↗

Resolving the Structure of Ionized Helium in the Intergalactic Medium with the Far Ultraviolet Spectroscopic Explorer

The neutral hydrogen and the ionized helium absorption in the spectra of high-redshift quasi-stellar objects (QSOs) are unique probes of structure in the universe at epochs intermediate between the earliest density fluctuations seen in the cosmic background radiation and the distribution of galaxies visible today. We present Far-Ultraviolet Spectroscopic Explorer (FUSE) observations of the line of sight to the QSO HE2347-4342 in the 1000-1187 angstrom band at a resolving power of 15,000. Above redshift z = 2.7, the IGM is largely opaque in He II Ly-alpha (304 angstroms). At lower redshifts, the optical depth gradually decreases to a mean value tau = 1 at z = 2.4. We resolve the He II Ly-alpha absorption as a discrete forest of absorption lines in the z = 2.3 - 2.7 redshift range. Approximately 50% of these spectral features have H I counterparts with column densities N(sub HI) > 10(exp 12.3)/sq cm visible in a Keck spectrum. These account for most of the observed opacity in He II Ly-alpha. The remainder have N(sub HI) < 10(exp 12.3)/sq cm, below the threshold for current observations. A short extrapolation of the power-law distribution of H I column densities to lower values can account for these new absorbers. The He II to H I column density ratio eta averages approximately 80, consistent with photoionization of the IGM by a hard ionizing spectrum resulting from the integrated light of quasars at high redshift, but there is considerable scatter. Values of eta > 100 in many locations indicate that there may be localized contributions from starbursts or heavily filtered QSO radiation.

Kriss, G. A.↗

A far-infrared spectral line survey of 23 infrared-bright Galaxy nuclei

We present results from a KAO survey of fine-structure lines observed in 23 infrared-luminous galaxies. One or more of the following lines was observed and/or detected in each galaxy: (S III) 19, 33 microns, (Ne V) 24 microns, (O IV) 26 microns, (Fe II) 26 microns, (Si II) 35 microns, (O III) 52, 88 microns, (0 I) 63, 146 microns, (N III) 57 micro ns, (N II) 122, 205 microns, (C II) 158 microns. The galaxies span a wide range of morphologies (irregular to grand design), have varying metallicities, and include mergers, AGN's, and starburst systems. The observations were made beginning in 1988 using the facility Cryogenic Grating Spectrometer onboard the KAO at a typical resolution of approximately 60-140 km/s and with a 30-44 deg beam. We interpret the (C II) and (O I) fluxes, along with previous measurements of the IR continuum fluxes, in the context of photo dissociation region (PDR) models (Tielens & Hollenbach 1985; Wolfire et al. 1990). With these models, we obtain estimates of the typical interstellar UV fields incident on the line emitting regions (102-104 times the local interstellar radiation field) and the total masses (10(exp 7)-10(exp 8) Solar Mass), densities (10(exp 3)-10(exp 4)/cu cm), and temperatures (100-250 K) of the warm atomic gas. The (O III) (52/88) and (S III) (33/19) line flux ratios constrain the range of electron densities and pressures found within the ionized regions. The (O III) and (S III) lines also provide estimates of the effective temperature of the ionizing stars and elemental abundances within the ionized regions of these galactic nuclei. Our measurements imply typical gas pressures of nT approximately 5 x 10(exp 6)/cu cm K and typical upper mass cutoffs of 25-35 Solar Mass. The low-metallicity systems show high (C II)/CO and (O I)/CO flux ratios, 3-5 times the Milky Way value, indicating that they contain a larger fraction of photodissociated gas relative to the molecular material.

Lord, Steven D.↗

Study of a Solar X-Ray Telescope

The highly structured nature of the outer solar atmosphere seems to be intimately linked to the presence, at the solar surface, of magnetic fields that have been generated inside the Sun and have emerged to the surface. The corona is brightest (and also hottest) at just those locations where the magnetic field has emerged from inside the Sun. Dynamo theory predicts that strong magnetic fields will be generated deep in the solar interior and that bundles or 'ropes' of magnetic flux will float to the surface. When this happens, a magnetically bipolar region will become visible, extending above the surface in a three-dimensional structure. The field lines penetrate through the surface, showing two magnetic poles, and also exhibit a three-dimensional structure above the surface. The structure created by the field emergence is rooted in the (relatively) cool photosphere and extends through the chromosphere and transition region to the corona. Thus, the magnetic field creates a region, called an active region, which contains portions at temperatures from less than 10(exp 4) K to greater than 10(exp 6) K, and is therefore visible at wavelengths from the infrared through x-rays. The locations where the magnetic field leaves and reenters the visible surface are called the 'footpoints' of the coronal structures associated with the magnetic field. The magnetic fields themselves are not directly visible. However, the hot coronal plasma is, for the most part, constrained to follow the direction of the magnetic field lines in the atmosphere. Now, 100 years after the discovery of x-rays by Wilhelm Roentgen in 1896, we can routinely make observations of the solar corona from outside the Earth's atmosphere in this region of the electromagnetic spectrum. As shown by comparing x-ray images with magnetograms, the bright corona over these bipolar magnetic regions consists of closed structures that seem to follow the orientation of the magnetic field. Although we can see down to the photosphere at x-ray wavelengths when observing the disk of the Sun, this part of the solar atmosphere emits so little that far from the peak of its Planck curve it appears dark in x-ray images. This impression of hot plasma following the magnetic field direction is further strengthened by quantitative studies that calculate coronal magnetic field strength and direction based on photospheric measurements and compare them with the observed brightness and location of the x-ray emitting structures. Such comparisons make it clear that, for the most part, the hot plasma conforms to the geometry of the magnetic field and that the coronal brightness is strongly linked to the strength of the magnetic fields which have erupted to the solar surface from the interior. It is also the case that the larger-scale, fainter corona, as well as coronal holes, are strongly influenced by the large-scale solar magnetic field. We may get a small hint of the reason that the coronal plasma outlines the direction of B by examining the thermal conductivity of a hot plasma in the presence of a magnetic field. This quantity has enormously different values in the directions parallel and perpendicular to the field for a coronal temperature of 10(exp 6) K, a particle density of 10(exp 9)/cu cm and a magnetic field strength of 100 G, the conductivity along the field is approximately 13 orders of magnitude greater than that perpendicular to the field. It is therefore not surprising that a parcel of plasma which is locally heated would conduct that heat preferentially in the direction of the field. We also note that the thermal conductivity parallel to the magnetic field increases with temperature T, while the perpendicular conductivity decreases. To the extent that the loop aspect ratio, i.e., the ratio of loop length to loop width, is determined by the thermal conductivity, we would expect that higher temperature loops are longer and thinner than cooler ones. However, if the loop width becomes smaller than the spatial resolution of the observing instrument, this effect will not be directly observable. For organizational purposes, we provide a listing of some scientific objectives for a Solar-B x-ray telescope, arranged in terms of identifiable features in the corona.

Golub, Leon↗

Acoustic scattering from locally homogeneous turbulence

An equation is derived for acoustic scattering from the velocity and temperature fields of a drifting blob of air turbulence. The equation is solved for scattering from the mean and turbulent portions of both fields, and the time autocorrelation and power spectral density of the received signal are calculated. The mean velocity and temperature fields, as well as the corresponding turbulence intensity distributions, are allowed to be spatially nonuniform. The turbulent fields are required to be only locally homogeneous and locally stationary. It is shown that the common practice of representing antenna patterns by either truncating the flow or tapering the strength of the flow is, at least in the case of the transmitting pattern, not a bad approximation. Spectral broadening of the receiver signal due to convection of the small scattering eddies by macroeddies and by the mean flow in modeled, and the broadening by macroeddy convection is seen to render negligible the broadening which arises from the drift of the target flow through the antenna beam. The analysis reveals that only for target flows having a high degree of spatial uniformity and/or symmetry does the received positive-frequency power spectral density turn out to be symmetrical about a center frequency.

Ramsey, V. W.↗

Formation of Amorphous Carbon Multi‐Walled Nanotubes from Random Initial Configurations

Amorphous carbon nanotubes (a‐CNT) with up to four walls and sizes ranging from 200 to 3200 atoms have been simulated, starting from initial random configurations and using the Gaussian Approximation Potential. The important variables (like density, height, and diameter) required to successfully simulate a‐CNTs were predicted with the machine learning random forest technique. The width of the a‐CNT models ranged between 0.55–2 nm with an average inter‐wall spacing of 0.31 nm. The topological defects in a‐CNTs were analyzed and new defect configurations were observed. The electronic density of states and localization in these phases were discussed and delocalized electrons in the π subspace were identified as an important factor for inter‐layer cohesion. Spatial projection of the electronic conductivity favors axial transport along connecting hexagons, while non‐hexagonal parts of the network either hinder or bifurcate the electronic transport. A vibrational density of states was calculated and is potentially an experimentally comparable fingerprint of the material. The appearance of a low‐frequency radial breathing mode was discussed and the thermal conductivity at 300 K was estimated using the Green‐Kubo formula.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Thermal Neutron Scattering Law Evaluation for Zirconium Carbide and Critical Mass Calculations

Zirconium carbide (ZrC) is a candidate material for use in advanced high temperature reactors, including space nuclear thermal propulsion applications. Thermal neutron scattering laws (TSLs) are generated for carbon bound in ZrC, C(ZrC), and zirconium bound in ZrC, Zr(ZrC), using ab initio lattice dynamics methods. These evaluations are to be submitted for inclusion in ENDF/B-VIII.1 and use the incoherent approximation for inelastic scattering as well as the new mixed elastic scattering treatment. The application of disordered alloy theory is introduced to appropriately capture the isotopic composition of Zr and C in the elastic scattering cross section. Localized higher energy vibrations in the C(ZrC) phonon density of states that are separated from lower energy modes result in quantized oscillations in the inelastic contributions to the TSL with a significant likelihood of large energy down-scattering and up-scattering interactions, where the latter increases in probability with temperature. The quanta of energy transfer during neutron thermalization is substantially greater than classically expected within the thermal neutron energy range. MC21 critical mass calculations of ZrC mixtures with high-enriched uranium demonstrate an impact of the TSLs when compared to free-gas treatment for 235 U concentrations less than 0.2 g/cm 3 . Additional MC21 critical mass calculations with homogenous mixtures of ZrC and reactor-grade graphite also demonstrate sensitivity to the ZrC TSL for thermal spectrum driven fission systems.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Radio emission from the magnetic equator of Uranus

The major observational characteristics of the smooth, narrow bandwidth component of Uranus' radio emissions are well described by sources radiating near the local electron gyrofrequency, confined to the magnetic equatorial plane and encircling the planet at radial distances of approximately 2 to 3 R(U). The most intense emission appears to be generated in association with the epsilon ring at 2.0 R(U) radial distance. A cold electron density of less than or equal to 4/cu cm are inferred in this region.

Kaiser, M. L.↗

Turbulent thermal convection in a differentially rotating channel

Differentially rotating disks of gases and solids occur in several astrophysical systems, in particular in the inner parts of protostellar nebulae, of which our own solar system is thought to be a relic. The objectives of this paper are to: (1) study localized turbulence in circumstances approximating those found in accretion disks using previously existing expertise in performing direct numerical simulation of turbulent, incompressible channel flows with low Reynolds numbers; (2) determine the limitations of such calculations; and (3) extend the type of numerical simulation (e.g., to include density and stratification and compressibility effects and to accommodate higher Reynolds numbers with sub-grid scale modeling) so that the relevant physical effects are realistically captured.

Cabot, W.↗