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DOE OSTI2023

Population of Merging Compact Binaries Inferred Using Gravitational Waves through GWTC-3

We report on the population properties of compact binary mergers inferred from gravitational-wave observations of these systems during the first three LIGO-Virgo observing runs. The Gravitational-Wave Transient Catalog 3 (GWTC-3) contains signals consistent with three classes of binary mergers: binary black hole, binary neutron star, and neutron star–black hole mergers. We infer the binary neutron star merger rate to be between 10 and 1700 Gpc − 3 yr − 1 and the neutron star–black hole merger rate to be between 7.8 and 140 Gpc − 3 yr − 1 , assuming a constant rate density in the comoving frame and taking the union of 90% credible intervals for methods used in this work. We infer the binary black hole merger rate, allowing for evolution with redshift, to be between 17.9 and 44 Gpc − 3 yr − 1 at a fiducial redshift ( z = 0.2 ). The rate of binary black hole mergers is observed to increase with redshift at a rate proportional to ( 1 + z ) κ with κ = 2. 9 − 1.8 + 1.7 for z ≲ 1 . Using both binary neutron star and neutron star–black hole binaries, we obtain a broad, relatively flat neutron star mass distribution extending from 1.2 − 0.2 + 0.1 to 2.0 − 0.3 + 0.3 M ⊙ . We confidently determine that the merger rate as a function of mass sharply declines after the expected maximum neutron star mass, but cannot yet confirm or rule out the existence of a lower mass gap between neutron stars and black holes. We also find the binary black hole mass distribution has localized over- and underdensities relative to a power-law distribution, with peaks emerging at chirp masses of 8.3 − 0.5 + 0.3 and 27.9 − 1.8 + 1.9 M ⊙ . While we continue to find that the mass distribution of a binary’s more massive component strongly decreases as a function of primary mass, we observe no evidence of a strongly suppressed merger rate above approximately 60 M ⊙ , which would indicate the presence of a upper mass gap. Observed black hole spins are small, with half of spin magnitudes below χ i ≈ 0.25 . While the majority of spins are preferentially aligned with the orbital angular momentum, we infer evidence of antialigned spins among the binary population. We observe an increase in spin magnitude for systems with more unequal-mass ratio. We also observe evidence of misalignment of spins relative to the orbital angular momentum. Published by the American Physical Society 2023

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

NASA NTRS1990

A new continuum model for suspensions of gyrotactic micro-organisms

A new continuum model is formulated for dilute suspensions of swimming micro-organisms with asymmetric mass distributions. Account is taken of randomness in a cell's swimming direction, p, by postulating that the probability density function for p satisfies a Fokker-Planck equation analogous to that obtained for colloid suspensions in the presence of rotational Brownian motion. The deterministic torques on a cell, viscous and gravitational, are balanced by diffusion, represented by an isotropic rotary diffusivity Dr, which is unknown a priori, but presumably reflects stochastic influences on the cell's internal workings. When the Fokker-Planck equation is solved, macroscopic quantities such as the average cell velocity Vc, the particle diffusivity tensor D and the effective stress tensor sigma can be computed; Vc and D are required in the cell conservation equation, and sigma in the momentum equation. The Fokker-Planck equation contains two dimensionless parameters, lambda and epsilon; lambda is the ratio of the rotary diffusion time Dr-1 to the torque relaxation time B (balancing gravitational and viscous torques), while epsilon is a scale for the local vorticity or strain rate made dimensionless with B. In this paper we solve the Fokker-Planck equation exactly for epsilon = 0 (lambda arbitrary) and also obtain the first-order solution for small epsilon. Using experimental data on Vc and D obtained with the swimming alga, Chlamydomonas nivalis, in the absence of bulk flow, the epsilon = 0 results can be used to estimate the value of lambda for that species (lambda approximately 2.2; Dr approximately 0.13 s-1). The continuum model for small epsilon is then used to reanalyse the instability of a uniform suspension, previously investigated by Pedley, Hill & Kessler (1988). The only qualitatively different result is that there no longer seem to be circumstances in which disturbances with a non-zero vertical wavenumber are more unstable than purely horizontal disturbances. On the way, it is demonstrated that the only significant contribution to sigma, other than the basic Newtonian stress, is that derived from the stresslets associated with the cells' intrinsic swimming motions.

NASA Discipline Number 28-20↗

NASA NTRS2004

Measuring the Mass Distribution in Z is Approximately 0.2 Cluster Lenses with XMM, HST and CFHT

Being the most massive gravitationally bound objects in the Universe, clusters of galaxies are prime targets for studies of structure formation and evolution. Specifically the comoving space density of virialized clusters of a given mass (or X-ray temperature), but also the frequency and degree of substructure, as well as the shape of the cluster mass profile are quantities whose current values and evolution as a function of lookback time can provide important constraints on the cosmological and physical parameters of structure formation theories. The project funded by NASA grant NAG 5-10041 intended to take such studies to a new level by combining observations of a well-selected cluster sample by three state-of-the-art telescopes: HST, to accurately measure the mass distribution in the cluster core (approx. 0.5 h(sup -1)(sub 50) Mpc) via strong gravitational lensing; CFHT, to measure the large scale mass distribution out to approx. 3 Mpc via weak lensing; and XMM, to measure the gas density and temperature distribution accurately on intermediate scales < 1.5 Mpc. XMM plays a pivotal role in this context as the calibration of X-ray mass measurements through accurate, spatially resolved X-ray temperature measurements (particularly in the cosmologically most sensitive range of kT> 5 keV) is central to the questions outlined above. This set of observations promised to yield the best cluster mass measurements obtained so far for a representative sample, thus allowing us to: 1) Measure the high-mass end of the local cluster mass function; 2) Test predictions of a universal cluster mass profile; 3) calibrate the mass-temperature and temperature-luminosity relations for clusters and the scatter around these relations, which is vital for studies of cluster evolution using the X-ray temperature and X-ray luminosity functions.

Source record↗

DOE OSTI2020

Hybridization effect on the x-ray absorption spectra for actinide materials: Application to PuB 4

Studying the local moment and 5 f -electron occupations sheds insight into the electronic behavior in actinide materials. X-ray absorption spectroscopy (XAS) has been a powerful tool to reveal the valence electronic structure when assisted with theoretical calculations. However, the analysis currently taken in the community on the branching ratio of the XAS spectra generally does not account for the hybridization effects between local f orbitals and conduction states. In this paper, we discuss an approach which employs the density functional theory plus Gutzwiller rotationally invariant slave boson method to obtain a local Hamiltonian for the single-impurity Anderson model, and calculates the XAS spectra by the exact diagonalization (ED) method. A customized numerical routine was implemented for the ED XAS part of the calculation. By applying this technique to the recently discovered 5 f -electron topological Kondo insulator Pu B 4 , we determined the signature of 5 f -electronic correlation effects in the theoretical x-ray spectra. Furthermore, we found that the Pu 5 f - 6 d hybridization effect provides an extra channel to mix the j = 5 / 2 and 7 / 2 orbitals in the 5 f valence. As a consequence, the resulting electron occupation number and spin-orbit coupling strength deviate from the intermediate-coupling regime.

36 MATERIALS SCIENCE↗

NASA NTRS2016

Survey of the Frequency Dependent Latitudinal Distribution of the Fast Magnetosonic Wave Mode from Van Allen Probes Electric and Magnetic Field Instrument and Integrated Science Waveform Receiver Plasma Wave Analysis

We present a statistical survey of the latitudinal structure of the fast magnetosonic wave mode detected by the Van Allen Probes spanning the time interval of 21 September 2012 to 1 August 2014. We show that statistically, the latitudinal occurrence of the wave frequency (f) normalized by the local proton cyclotron frequency (f(sub cP)) has a distinct funnel-shaped appearance in latitude about the magnetic equator similar to that found in case studies. By comparing the observed E/B ratios with the model E/B ratio, using the observed plasma density and background magnetic field magnitude as input to the model E/B ratio, we show that this mode is consistent with the extra-ordinary (whistler) mode at wave normal angles (theta(sub k)) near 90 deg. Performing polarization analysis on synthetic waveforms composed from a superposition of extra-ordinary mode plane waves with theta(sub k) randomly chosen between 87 and 90 deg, we show that the uncertainty in the derived wave normal is substantially broadened, with a tail extending down to theta(sub k) of 60 deg, suggesting that another approach is necessary to estimate the true distribution of theta(sub k). We find that the histograms of the synthetically derived ellipticities and theta(sub k) are consistent with the observations of ellipticities and theta(sub k) derived using polarization analysis.We make estimates of the median equatorial theta(sub k) by comparing observed and model ray tracing frequency-dependent probability occurrence with latitude and give preliminary frequency dependent estimates of the equatorial theta(sub k) distribution around noon and 4 R(sub E), with the median of approximately 4 to 7 deg from 90 deg at f/f(sub cP) = 2 and dropping to approximately 0.5 deg from 90 deg at f/f(sub cP) = 30. The occurrence of waves in this mode peaks around noon near the equator at all radial distances, and we find that the overall intensity of these waves increases with AE*, similar to findings of other studies.

Boardsen, Scott A.↗

NASA NTRS2013

The Herschel* PEP-HERMES Luminosity Function- I. Probing the Evolution of PACS Selected Galaxies to z approx. equal to 4

We exploit the deep and extended far-IR data sets (at 70, 100 and 160 μm) of the Herschel Guaranteed Time Observation (GTO) PACS Evolutionary Probe (PEP) Survey, in combination with the Herschel Multi-tiered Extragalactic Survey data at 250, 350 and 500 μm, to derive the evolution of the rest-frame 35-, 60-, 90- and total infrared (IR) luminosity functions (LFs) up to z ∼ 4.We detect very strong luminosity evolution for the total IR LF (LIR ∝ (1 + z)(sup 3.55 +/- 0.10) up to z ∼ 2, and ∝ (1 + z)(sup 1.62 +/- 0.51) at 2 less than z less than approximately 4) combined with a density evolution (∝ (1 + z)(sup −0.57 +/- 0.22) up to z ∼ 1 and ∝ (1 + z)(sup −3.92 +/- 0.34) at 1 less than z less than approximately 4). In agreement with previous findings, the IR luminosity density (ρIR) increases steeply to z ∼ 1, then flattens between z ∼ 1 and z ∼ 3 to decrease at z greater than approximately 3. Galaxies with different spectral energy distributions, masses and specific star formation rates (SFRs) evolve in very different ways and this large and deep statistical sample is the first one allowing us to separately study the different evolutionary behaviours of the individual IR populations contributing to ρIR. Galaxies occupying the well-established SFR-stellar mass main sequence (MS) are found to dominate both the total IR LF and ρIR at all redshifts, with the contribution from off-MS sources (≥0.6 dex above MS) being nearly constant (∼20 per cent of the total ρIR) and showing no significant signs of increase with increasing z over the whole 0.8 < z <2.2 range. Sources with mass in the range 10 ≤ log(M/solar mass) ≤ 11 are found to dominate the total IR LF, with more massive galaxies prevailing at the bright end of the high-z (greater than approximately 2) LF. A two-fold evolutionary scheme for IR galaxies is envisaged: on the one hand, a starburst-dominated phase in which the Super Massive Black Holes (SMBH) grows and is obscured by dust (possibly triggered by a major merging event), is followed by an AGN-dominated phase, then evolving towards a local elliptical. On the other hand, moderately star-forming galaxies containing a low-luminosity AGN have various properties suggesting they are good candidates for systems in a transition phase preceding the formation of steady spiral galaxies.

Herschel↗

DOE OSTI2026

Disorder-induced magnetoelastic behaviors of MnTexSbyBi1-x-y alloys

This dataset contains input and output files from density functional theory (DFT) simulations used to study the disorder-induced magnetoelastic behaviors of MnTexSbyBi1-x-y (0 ≤ x + y ≤ 1) alloys and their binary end members MnTe, MnSb, and MnBi. The alloys adopt the hexagonal NiAs-type (nickeline) structure and span ternary (MnTexSb1-x, MnTexBi1-x, MnBixSb1-x), and quaternary compositions across the full MnTe–MnSb–MnBi composition triangle. For each alloy composition, the dataset provides DFT calculations in three magnetic configurations: A-type antiferromagnetic (AFM), C-type AFM, and ferromagnetic (FM). Every magnetic configuration folder contains the fully relaxed crystal structure (CONTCAR), VASP input parameters (INCAR), and the main VASP output file (OUTCAR), from which total electronic energies, Mn magnetic moments, lattice parameters, and percent volume changes between magnetic states are extracted. These data are used to construct compositional phase diagrams, evaluate thermodynamic stability (formability), and map magnetoelastic responses across the alloy space. For A-type AFM and FM configurations, additional data are provided as follows: (i) FORCE_CONSTANTS and thermal_properties.yaml files at the top level of A-type_AFM/ and FM/ folders — present only for compositions marked with an asterisk (*) in Table I of the main text. These are derived from Phonopy finite-displacement calculations on full disordered 128-atom supercells and provide vibrational free energy, entropy (Svib)contribution from explicit disorder calculations. (Table I of the associated main manuscript) (ii) A VCA/ subfolder within A-type_AFM/ and FM/, containing FORCE_CONSTANTS and thermal_properties.yaml from Virtual Crystal Approximation phonon calculations (without spin-orbit coupling). VCA data are available for all compositions and are used to estimate vibrational contributions to the Gibbs free energy across the full composition space. (iii) A SOC/ subfolder containing CONTCAR, INCAR, and OUTCAR from spin-orbit coupling calculations, providing relativistic corrections to electronic energies and lattice parameters (Tables S2–S3 of the SM, and Table I of the main manuscript). (iv) A SOC/VCA/ subfolder containing FORCE_CONSTANTS and thermal_properties.yaml from VCA phonon calculations performed within the SOC framework, combining relativistic and vibrational thermodynamic corrections. The computed properties are used to map the AFM–FM magnetic crossover near MnTe0.75Sb0.25, demonstrate disorder- and spin-induced phonon broadening, identify a semiconductor-to-metal crossover, and quantify the pronounced magnetoelastic volume response near the magnetic phase boundary.

36 MATERIALS SCIENCE↗

NASA NTRS1994

Physical state of the western U.S. upper mantle

Using observed P wave images of the western U.S. upper mantle, which show lateral variations of up to 8%, and existing scaling relations, we infer that the low-velocity mantle is hot and partially molten to depths of 100-200 km, and that the high-velocity upper mantle is subsolidus. Most the high-velocity upper mantle within a few hundred kilometers of the coastline appears to be relatively dense, suggesting that it is relatively cool (i.e., a thermal lithosphere). This is expected for features associated with the subducting Juan de Fuca and Gorda slabs, and the high velocity upper mantle beneath the Transverse Ranges has been attributed to the sinking of negatively buoyant mantle lithosphere. Other high-velocity mantle structures near the continental margin are consistent with this interpretation. In contrast, the generally high elevations of the continental interior imply a buoyant upper mantle there, an inference that holds for both the high- and the low-velocity upper mantle. The only resonable way to produce the high-velocity low-density upper mantle is through basalt depletion, thereby creating mantle of increased solidus temperature and decreased density. We distinguish a marginal domain, within approximately 250 km of the Pacific coast, from an interior domain. This is based on the inferred upper mantle compositional difference and regional associations: beneath the marginal domain, upper mantle structures trend parallel to the surface physiography and young tectonic structures, whereas upper mantle structures beneath the continental interior trend northeasterly. This northeast orientation is discordant with the young tectonic structures, but aligns with young volcanic activity. The high lateral gradients in observed upper mantle seismic structure found throughout the western United States imply high lateral gradients in the associated temperature or partial melt fields. Because these fields diffuse on time scales of less than a few tens of millions of years, the imaged upper mantle structure is young. The following upper mantle processes are hypothesized to account for these findings and inferences. Away from the plate margin, small-scale upper mantle convection driven by partial melt-induced buoyancy of hot upper mantle leads to the production and segregation of melt and the creation of compositional variations. The heterogeneous upper mantle P wave structure of the elevated continental interior is largely a consequence of partial melt variations that are modulated by the compositional variations, and throughout this region we infer high temperatures and low densities. Near the plate margin, relative plate motions force upper mantle flow, although upper mantle flow driven by the positive buoyancy of melt and the negative bouyancy lithosphere is important locally.

Humphreys, Eugene D.↗

NASA NTRS1992

A quasioptical resonant-tunneling-diode oscillator operating above 200 GHz

We have fabricated and characterized a quasioptically stabilized resonant-tunneling-diode (RTD) oscillator having attractive performance characteristics for application as a radiometric local oscillator. The fundamental frequency of the oscillator is tunable from about 200 to 215 GHz, the instantaneous linewidth is between 10 and 20 kHz, and the output power across the tuning band is about 50 micro-W. The narrow linewidth and fine tuning of the frequency are made possible by a scanning semiconfocal open cavity which acts as the high-Q resonator for the oscillator. The cavity is compact, portable, and insensitive to vibration and temperature variation. The total dc power consumption (RTD plus bias supply) is only 10 mW. The present oscillator provides the highest power obtained to date from an RTD above 200 GHz. We attribute this partly to the use of the quasioptical resonator, but primarily to the quality of the RTD. It is fabricated from the In(0.53)Ga(0.47)As/AlAs materials system, which historically has yielded the best overall resonant-tunneling characteristics of any material system. The RTD active area is 4 sq microns, and the room-temperature peak current density and peak-to-valley current ratio are 2.5x10(exp 5) A cm(exp -2) and 9, respectively. The RTD is mounted in a WR-3 standard-height rectangular waveguide and is contacted across the waveguide by a fine wire that protrudes through a via hole in a Si3N4 'honeycomb' overlayer. We estimate that the theoretical maximum frequency of oscillation of this RTD is approximately 1.1 THz, and that scaled-down versions of the same quasioptical oscillator design should operate in a fundamental mode up to frequencies of at least 500 GHz.

Brown, E. R.↗

NASA NTRS2001

Feasibility of Actively Cooled Silicon Nitride Airfoil for Turbine Applications Demonstrated

Nickel-base superalloys currently limit gas turbine engine performance. Active cooling has extended the temperature range of service of nickel-base superalloys in current gas turbine engines, but the margin for further improvement appears modest. Therefore, significant advancements in materials technology are needed to raise turbine inlet temperatures above 2400 F to increase engine specific thrust and operating efficiency. Because of their low density and high-temperature strength and thermal conductivity, in situ toughened silicon nitride ceramics have received a great deal of attention for cooled structures. However, the high processing costs and low impact resistance of silicon nitride ceramics have proven to be major obstacles for widespread applications. Advanced rapid prototyping technology in combination with conventional gel casting and sintering can reduce high processing costs and may offer an affordable manufacturing approach. Researchers at the NASA Glenn Research Center, in cooperation with a local university and an aerospace company, are developing actively cooled and functionally graded ceramic structures. The objective of this program is to develop cost-effective manufacturing technology and experimental and analytical capabilities for environmentally stable, aerodynamically efficient, foreign-object-damage-resistant, in situ toughened silicon nitride turbine nozzle vanes, and to test these vanes under simulated engine conditions. Starting with computer aided design (CAD) files of an airfoil and a flat plate with internal cooling passages, the permanent and removable mold components for gel casting ceramic slips were made by stereolithography and Sanders machines, respectively. The gel-cast part was dried and sintered to final shape. Several in situ toughened silicon nitride generic airfoils with internal cooling passages have been fabricated. The uncoated and thermal barrier coated airfoils and flat plates were burner rig tested for 30 min without and with air cooling. Without cooling, the surface temperature of the flat plate reached approximately 2350 F. Starting with computer aided design (CAD) files of an airfoil and a flat plate with internal cooling passages, the permanent and removable mold components for gel casting ceramic slips were made by stereolithography and Sanders machines, respectively. The gel-cast part was dried and sintered to final shape. Several in situ toughened silicon nitride generic airfoils with internal cooling passages have been fabricated. The uncoated and thermal barrier coated airfoils and flat plates were burner rig tested for 30 min without and with air cooling. Without cooling, the surface temperature of the flat plate reached approximately 2350 F. With cooling, the surface temperature decreased to approximately 1910 F--a drop of approximately 440 F. This preliminary study demonstrates that a near-net-shape silicon nitride airfoil can be fabricated and that silicon nitride can sustain severe thermal shock and the thermal gradients induced by cooling and, thus, is a viable candidate for cooled components.

Bhatt, Ramakrishna T.↗

DOE OSTI2023

Robustness of electronic screening effects in electron spectroscopies: Example of V 2 O 5

In bulk and low-dimensional extended systems, the screening of excitations by the electron cloud is a key feature governing spectroscopic properties. Widely used computational approaches, especially in the framework of many-body perturbation theory, such as the GW approximation and the resulting approximate Bethe-Salpeter equation, are explicitly formulated in terms of the screened Coulomb interaction. In the present work, we explore the effect of screening in absorption and electron energy loss spectroscopy, concentrating on the effect of local distortions on the screening and elucidating the resulting changes in the various spectra. Using the layered bulk oxide V 2 O 5 as prototype material, we show in which way local distortions affect the screening, and in which way changes in the screening impact electron energy loss and absorption spectra including excitons. We highlight cancellations that make many-body effects in the spectra very robust with respect to structural modifications, while the band structure undergoes significant changes and the nature of the excitations may also be affected. Here, this yields insight concerning the structure-properties relations that are crucial for the use of V 2 O 5 as energy storage material, and more generally, that may be used to optimize the analysis and the calculation of electronic spectra in complex materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

NASA NTRS2010

Designs and Materials for Better Coronagraph Occulting Masks

New designs, and materials appropriate for such designs, are under investigation in an effort to develop coronagraph occulting masks having broad-band spectral characteristics superior to those currently employed. These designs and materials are applicable to all coronagraphs, both ground-based and spaceborne. This effort also offers potential benefits for the development of other optical masks and filters that are required (1) for precisely tailored spatial transmission profiles, (2) to be characterized by optical-density neutrality and phase neutrality (that is, to be characterized by constant optical density and constant phase over broad wavelength ranges), and/or (3) not to exhibit optical- density-dependent phase shifts. The need for this effort arises for the following reasons: Coronagraph occulting masks are required to impose, on beams of light transmitted through them, extremely precise control of amplitude and phase according to carefully designed transmission profiles. In the original application that gave rise to this effort, the concern has been to develop broad-band occulting masks for NASA s Terrestrial Planet Finder coronagraph. Until now, experimental samples of these masks have been made from high-energy-beam-sensitive (HEBS) glass, which becomes locally dark where irradiated with a high-energy electron beam, the amount of darkening depending on the electron-beam energy and dose. Precise mask profiles have been written on HEBS glass blanks by use of electron beams, and the masks have performed satisfactorily in monochromatic light. However, the optical-density and phase profiles of the HEBS masks vary significantly with wavelength; consequently, the HEBS masks perform unsatisfactorily in broad-band light. The key properties of materials to be used in coronagraph occulting masks are their extinction coefficients, their indices of refraction, and the variations of these parameters with wavelength. The effort thus far has included theoretical predictions of performances of masks that would be made from alternative materials chosen because the wavelength dependences of their extinction coefficients and their indices of refraction are such that that the optical-density and phase profiles of masks made from these materials can be expected to vary much less with wavelength than do those of masks made from HEBS glass. The alternative materials considered thus far include some elemental metals such as Pt and Ni, metal alloys such as Inconel, metal nitrides such as TiN, and dielectrics such as SiO2. A mask as now envisioned would include thin metal and dielectric films having stepped or smoothly varying thicknesses (see figure). The thicknesses would be chosen, taking account of the indices of refraction and extinction coefficients, to obtain an acceptably close approximation of the desired spatial transmittance profile with a flat phase profile

Balasubramanian, Kunjithapatham↗

NASA NTRS2004

Discovering Planetary Nebula Geometries: Explorations with a Hierarchy of Models

Astronomical objects known as planetary nebulae (PNe) consist of a shell of gas expelled by an aging medium-sized star as it makes its transition from a red giant to a white dwarf. In many cases this gas shell can be approximately described as a prolate ellipsoid. Knowledge of the physics of ionization processes in this gaseous shell enables us to construct a model in three dimensions (3D) called the Ionization-Bounded Prolate Ellipsoidal Shell model (IBPES model). Using this model we can generate synthetic nebular images, which can be used in conjunction with Hubble Space Telescope (HST) images of actual PNe to perform Bayesian model estimation. Since the IBPES model is characterized by thirteen parameters, model estimation requires the search of a 13-dimensional parameter space. The 'curse of dimensionality,' compounded by a computationally intense forward problem, makes forward searches extremely time-consuming and frequently causes them to become trapped in local solutions. We find that both the speed and of the search can be improved by judiciously reducing the dimensionality of the search space. Our basic approach employs a hierarchy of models of increasing complexity that converges to the IBPES model. Earlier studies establish that a hierarchical sequence converges more quickly, and to a better solution, than a search relying only on the most complex model. Here we report results for a hierarchy of five models. The first three models treat the nebula as a 2D image, while the last two models explore its characteristics as a 3D object and enable us to characterize the physics of the nebula. This five-model hierarchy is applied to HST images of ellipsoidal PNe to estimate their geometric properties and gas density profiles.

Huyser, Karen A.↗

DOE OSTI2021

Fermi-Löwdin-orbital self-interaction correction using the optimized-effective-potential method within the Krieger-Li-Iafrate approximation

Perdew-Zunger self-interaction correction (PZ-SIC) offers a route to remove self interaction errors on an orbital-by-orbital basis. A recent formulation of PZ-SIC by Pederson, Ruzsinszky and Perdew proposes restricting the unitary transformation to localized orbitals called Fermi-Löwdin orbitals. This formulation, called the FLOSIC method, simplifies PZ-SIC calculations and was implemented self-consistently using a Jacobi-like (FLOSIC-Jacobi) iteration scheme. In this work we implement the FLOSIC approach using the Krieger-Li-Iafrate (KLI) approximation to the optimized effective potential (OEP). We compare the results of present FLOSIC-KLI approach with FLOSIC-Jacobi scheme for atomic energies, atomization energies, ionization energies, barrier heights, polarizability of chains of hydrogen molecules etc. to validate the FLOSIC-KLI approach. The FLOSICKLI approach, which is within the realm of Kohn-Sham theory, predicts smaller energy gaps between frontier orbitals due to the lowering of eigenvalues of the lowest unoccupied orbitals. Results show that atomic energies, atomization energies, ionization energy as an absolute of highest occupied orbital eigenvalue, and polarizability of chains of hydrogen molecules between the two methods agree within 2%. Lastly the FLOSIC-KLI approach is used to determine the vertical ionization energies of water clusters.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2025

First-principles thermodynamics of Al 10 ⁢V: An analytical treatment of localized anharmonic modes

Many complex intermetallic structures possess cagelike environments that can host additional guest atoms. In Al 10 ⁢V, these atoms give rise to low-frequency, localized vibrations (Einstein modes) that dominate the thermodynamic response at low temperature. They become imaginary under volume expansion as temperature rises, invalidating the harmonic approximation. Here, we develop a framework to incorporate these strongly anharmonic vibrational modes into first-principles thermodynamic calculations. By explicitly modeling the cage potential and solving the associated Schrödinger equation numerically, we compute the full anharmonic free energy contribution and demonstrate its impact on the thermodynamic behavior of Al 10⁢ V. This allows us to examine structures with different cage fillings and construct the Al-V phase diagram in the relevant composition range. Our results reproduce key experimental signatures, including the anomalous rise in the thermal expansion coefficient and heat capacity at low temperatures, and reveal that the presence and the extent of cage filling by guest atoms is essential to stabilizing the Al 10 ⁢V phase at elevated temperatures.

anharmonic lattice dynamics↗

NASA NTRS1994

The chromospheric structure of the cool giant star g Herculis

Non-Local Thermodynamic Equilibrium (LTE) calculations of semiempirical chromospheric models are presented for 30 g Her (M6 III). This star is one of the coolest (T(sub eff) = 3250 K) SRb (semiregular) variable stars and has a mass perhaps as great as 4 solar mass. Chromospheric features we have observed in its spectrum include Mg II h and k; C II) UV0.01, which is sensitive to electron density; Mg I lambda 2852; Ca II H, K, and IRT; Ca I lambda 4227 and lambda 6573; Al II) UV 1; and H alpha. We pay special attention to fitting the C II intersystem lines and the Mg II resonance lines but use all the other features as constraints to some extent. The equations of radiative transfer and statistical equilibrium are solved self-consistently for H I, H(-), H2, He I, C I, C II, Na I, Mg I, Mg II, Al I, Al II, Ca I, and Ca II with the equivalent two-level technique. To simplify these calculations, a one-dimensional hydrostatic, plane-parallel atmosphere is assumed. We investigate 10 separate 'classical' chromospheric models, differing most importantly in total mass column density above the temperature minimum. Synthetic spectra from these models fit some but not all of the observations. These comparisons are discussed in detail. However, we find that no single-component classical model in hydrostatic equilibrium is able to reproduce both the Mg II line profiles and the relative strengths of the CII) lines. In all these models, chromospheric emission features are formed relatively close to the star (approximately less than 0.05 R(sub *). The circumstellar environment has a thick, cool component overlying the Mg II emission region, which is relatively static and very turbulent. Finally, we find that thermalization in the Mg II h and k lines in the coolest giant stars is controlled by continuum absorption from Ca I 4p 4p3 P0 bound-free opacity and not collisional de-excitation as is the case for warmer K giants.

Luttermoser, Donald G.↗

NASA NTRS1995

Boson localization and universality in YBa2Cu(3-x)M(x)O(7-delta)

We consider a two component mixture of charged fermions on neutralizing background with all sign combinations and arbitrarily small mass ratios. In the two impurity limit for the heavier component we show that the pair forms a bound state for all charge combinations. In the lowest order approximation we derive a closed form expression Veff(r) for the binding potential which has short-range repulsion followed by attraction. In the classical limit, when the mass of embedded particles is large m2 much greater than m, we can calculate from Veff(r) also the cohesive energy E and the bond length R of a metallic crystal such as lithium. The lowest order result is R = 3.1 A, E = -0.9 eV, not entirely different from the experimental result for lithium metal. The same interaction for two holes on a parabolic band with m2 greater than m gives the quantum mechanical bound state which one may interpret as a boson or local pair in the case of high-Te and heavy fermion superconductors. We also show that for compounds of the type YBa2Cu(3 - x)M(x)O(7 - delta) one can understand most of the experimental results for the superconducting and normal states with a single temperature dependent boson breaking function f(T) for each impurity content x governing the decay of bosons into pairing fermions. In the normal state f(T) turns out to be a linear, universal function, independent of the impurity content I and the oxygen content delta. We predict with universality a depression in Tc(x) with slight down bending in agreement with experiment. As a natural consequence of the model the bosons become localized slightly above Tc due to the Wigner crystallization, enhanced with lattice local field minima. The holes remain delocalized with a linearly increasing concentration in the normal state, thus explaining the rising Hall density. The boson localization temperature T(sub BL) shows up as a minimum in the Hall density R(sub ab)(exp -1). We also give explanation for very recently observed scaling of temperature dependent Hall effect in La(2 - x)Sr(x)CuO4.

Kallio, A.↗

NASA NTRS2016

Photospheric Current Spikes as Possible Predictors of Flares

Flares involve generation of the largest current densities in the solar atmosphere. This suggests the hypothesis that prior to a large (M,X) flare there are related time dependent changes in the photospheric current distribution, and hence in the resistive heating rate in neutral line regions (NLRs). If this is true, these changes might be useful predictors of flares. Preliminary evidence supporting this hypothesis is presented. Results from a data driven, near photospheric, 3D magnetohydrodynamic type model suggest the model might be useful for predicting M and X flares several hours to several days in advance. The model takes as input the photospheric magnetic field observed by the Helioseismic and Magnetic Imager (HMI) on the Solar Dynamics Observatory (SDO) satellite. The model computes quantities in every active region (AR) pixel for 14 ARs, with spurious Doppler periods due to SDO orbital motion filtered out of the time series of the magnetic field for each pixel. Spikes in the NLR resistive heating rate Q, appearing as increases by orders of magnitude above background values in the time series of Q are found to occur, and appear to be correlated with the occurrence of M or X flares a few hours to a few days later. The subset of spikes analyzed at the pixel level are found to occur on HMI and granulation scales of 1 arcsec and 12 minutes. Spikes are found in NLRs with and without M or X flares, and outside as well as inside NLRs, but the largest spikes are localized in the NLRs of ARs with M or X flares, and associated with horizontal magnetic field strengths approximately several hG, and vertical magnetic field strengths several orders of magnitude smaller. The spikes may be signatures of horizontal current sheets associated with emerging magnetic flux.

Goodman, Michael L.↗