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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Temperature Dependence of Paramagnetic Critical Magnetic Field in Disordered Attractive Hubbard Model

Within the generalized DMFT+Σ approach, we study disorder effects in the temperature dependence of paramagnetic critical magnetic field H{sub cp}(T) for Hubbard model with attractive interaction. We consider the wide range of attraction potentials U—from the weak coupling limit, when superconductivity is described by BCS model, up to the limit of very strong coupling, when superconducting transition is related to Bose–Einstein condensation (BEC) of compact Cooper pairs. The growth of the coupling strength leads to the rapid growth of H{sub cp}(T) at all temperatures. However, at low temperatures, paramagnetic critical magnetic field H{sub cp} grows with U much more slowly, than the orbital critical field, and in BCS limit, the main contribution to the upper critical magnetic filed is of paramagnetic origin. The growth of the coupling strength also leads to the disappearance of the low temperature region of instability towards type I phase transition and Fulde–Ferrell–Larkin–Ovchinnikov (FFLO) phase, characteristic of BCS weak coupling limit. Disordering leads to the rapid drop of H{sub cp}(T) in BCS weak coupling limit, while in BCS–BEC crossover region and BEC limit H{sub cp}(T → 0) dependence on disorder is rather weak. Within DMFT+Σ approach, disorder influence on H{sub cp}(T) is of universal nature at any coupling strength and is related only to disorder widening of the conduction band. In particular, this leads to the drop of the effective coupling strength with disorder, so that disordering restores the region of type I transition in the intermediate coupling region.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
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 NTRS2000

Dynamics of Monsoon-Induced Biennial Variability in ENSO

The mechanism of the quasi-biennial tendency in El Nino Southern Oscillation (ENSO)-monsoon coupled system is investigated using an intermediate coupled model. The monsoon wind forcing is prescribed as a function of Sea Surface Temperature (SST) anomalies based on the relationship between zonal wind anomalies over the western Pacific to sea level change in the equatorial eastern Pacific. The key mechanism of quasi-biennial tendency in El Nino evolution is found to be in the strong coupling of ENSO to monsoon wind forcing over the western Pacific. Strong boreal summer monsoon wind forcing, which lags the maximum SST anomaly in the equatorial eastern Pacific approximately 6 months, tends to generate Kelvin waves of the opposite sign to anomalies in the eastern Pacific and initiates the turnabout in the eastern Pacific. Boreal winter monsoon forcing, which has zero lag with maximum SST in the equatorial eastern Pacific, tends to damp the ENSO oscillations.

Kim, Kyu-Myong↗
DOE OSTI2011

Low-temperature properties of the infinite-dimensional attractive Hubbard model

We investigate the attractive Hubbard model in infinite spatial dimensions by combining dynamical mean-field theory with a strong-coupling continuous-time quantum Monte Carlo method. By calculating the superfluid order parameter and the density of states, we discuss the stability of the superfluid state. In the intermediate-coupling region above the critical temperature, the density of states exhibits a heavy fermion behavior with a quasiparticle peak in the dense system, while a dip structure appears in the dilute system. The formation of the superfluid gap is also addressed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Proposal for efficient mode converter based on cavity quantum electrodynamics dark mode in a semiconductor quantum dot coupled to a bimodal microcavity

The ability to engineer and convert photons between different modes in a solid-state approach has extensive technological implications not only for classical communication systems but also for future quantum networks. In this paper, we put forward a scheme for coherent mode conversion of optical photons by utilizing the intermediate coupling between a single quantum dot and a bimodal photonic crystal microcavity via a waveguide. Here, one mode of the photonic crystal microcavity is coherently driven by an external single-frequency continuous-wave laser field and the two cavity modes are not coupled to each other due to their orthogonal polarizations. The undriven cavity mode is thus not directly coupled to the input driving laser and the only way it can get light is via the quantum dot. The influences of the system parameters on the photon-conversion efficiency are analyzed in detail in the limit of weak probe field and it is found that high photon-conversion efficiency can be achieved under appropriate conditions. It is shown that the cavity dark mode, which is a superposition of the two optical modes and is decoupled from the quantum dot, can appear in such a hybrid optical system. We discuss the properties of the dark mode and indicate that the formation of the dark mode enables the efficient transfer of optical fields between the two cavity modes.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Reduced quantum dynamics with arbitrary bath spectral densities: Hierarchical equations of motion based on several different bath decomposition schemes

We investigated applications of the hierarchical equation of motion (HEOM) method to perform high order perturbation calculations of reduced quantum dynamics for a harmonic bath with arbitrary spectral densities. Three different schemes are used to decompose the bath spectral density into analytical forms that are suitable to the HEOM treatment: (1) The multiple Lorentzian mode model that can be obtained by numerically fitting the model spectral density. (2) The combined Debye and oscillatory Debye modes model that can be constructed by fitting the corresponding classical bath correlation function. (3) A new method that uses undamped harmonic oscillator modes explicitly in the HEOM formalism. Methods to extract system-bath correlations were investigated for the above bath decomposition schemes. We also show that HEOM in the undamped harmonic oscillator modes can give detailed information on the partial Wigner transform of the total density operator. Theoretical analysis and numerical simulations of the spin-Boson dynamics and the absorption line shape of molecular dimers show that the HEOM formalism for high order perturbations can serve as an important tool in studying the quantum dissipative dynamics in the intermediate coupling regime.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1967

Effect of Propellant Feed System Coupling and Hydraulic Parameters on Analysis of Chugging

A digital distributed parameter model was used to study the effects of propellant-feed- system coupling and various hydraulic parameters on the analytical prediction of chugging instabilities. Coupling between the combustion chamber and feed system was controlled by varying the compliance of the injector-dome region. The coupling with the feed system above the pump was varied by changing the amount of cavitation compliance at the pump inlet. The stability limits and chugging frequencies proved to be strongly dependent on the degree of feed-system coupling. The maximum stability condition occurred with intermediate coupling. Under conditions of a high degree of feed-system-combustor coupling, the stability limits and chugging frequencies were primarily dependent on the feed-system characteristics; the responses were characterized by beating patterns. For the system analyzed, the pump suction line had little effect on the stability limits or chugging frequencies. Beating, present under the condition of near zero injector -dome compliance, was eliminated when the suction line was decoupled by employing a sufficiently high value of pump-inlet compliance. Under conditions of maximum feed-system coupling, the magnitude and distribution of line losses in the discharge line had a significant effect on the stability limits but had negligible effect on the chugging frequency and beating characteristics. Also, the length of the discharge line greatly affected the stability limits, chugging frequency, and beating characteristics. The length of the suction line, however, had little effect on the stability limits and chugging frequency but did influence the beating pattern. A resistive-shunt device attached to the pump discharge line to suppress chugging was investigated. The analysis showed that the device was effective under conditions of high feed-system coupling.

CHUGGING↗
DOE OSTI2018

Radiative Lifetimes of the Energy Levels of Palladium-like Ions Pr XIV and Nd XV

Radiative lifetimes for the 4d{sup 9}4f, 4d{sup 9}5p, 4d{sup 9}5d, and 4d{sup 9}6s levels in the spectra of palladium-like ions Pr XIV and Nd XV are calculated in the electric-dipole approximation by the intermediate coupling semiempirical method with the use of experimental energy levels available in the literature. The radial integrals of transitions necessary for calculating absolute values of transition probabilities are obtained in the length form with Hartree–Fock functions.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2011

Correlation and relativistic effects in actinide ions

Wavelengths, line strengths, and transition rates are calculated for the multipole (E1, M1, E2, M2, E3, and M3) transitions between the excited 6s{sup 2}6p{sup 5}nl and 6s6p{sup 6}nl states and the ground 6s{sup 2}6p{sup 6} state in Ac{sup 3+}, Th{sup 4+}, and U{sup 6+} Rn-like ions. Relativistic many-body perturbation theory (RMBPT), including the Breit interaction, is used to evaluate energies and transition rates for multipole transitions in these hole-particle systems. The RMBPT method agrees with multiconfigurational Dirac-Fock (MCDF) calculations in lowest order, includes all second-order correlation corrections, and includes corrections from negative-energy states. The calculations start from a [Xe]4f{sup 14}5d{sup 10}6s{sup 2}6p{sup 6} Dirac-Fock potential. First-order perturbation theory is used to obtain intermediate-coupling coefficients, and second-order RMBPT is used to determine the matrix elements. Evaluated multipole matrix elements for transitions from excited states to the ground states are used to determine the line strengths, transition rates, and multipole polarizabilities. This work provides a number of yet unmeasured properties of these actinide ions for various applications and for benchmark tests of theory and experiment.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2011

Comment on ''Laboratory measurements and theoretical calculations of O{sub 2} A-band electric quadrupole transitions''

D. A. Long et al.[Phys. Rev. A 80, 042513 (2009)] recently reported accurate measurements on the ultraweak electric quadrupole (E2) transitions in the O{sub 2} A band. They also presented elegant theoretical calculation of the line intensities based on Hund's case (b) formulation. However, their theoretical elucidation fails to relate to a highly relevant previous work by Balasubramanian and Narayanan [Acta Phys. Hung 74, 341 (1994)] in which closed-form expressions for the E2 branch line strengths for the eight possible rotational branches of the b{sup 1}{Sigma}{sub g}{sup +}-X{sup 3}{Sigma}{sub g}{sup -} transition, in intermediate coupling, are derived. The complete equivalence of the two methods is proven through direct calculation. A second point of concern is that the magnetic dipole (M1) transition moment M{sub 1} = 0.0687 {mu}{sub B} deduced by Long et al. from the previously measured transition intensities is {approx}2.7 times the ab initio value of 0.0255 {mu}{sub B} computed by Minaev et al.[Chem. Phys. 208, 299 (1996)]. Since the latter reproduces closely the measured Einstein's spontaneous emission coefficient of the A band, this large discrepancy is intriguing.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2012

COLLISION STRENGTHS AND EFFECTIVE COLLISION STRENGTHS FOR TRANSITIONS WITHIN THE GROUND-STATE CONFIGURATION OF S III

We have carried out a 29-state R-matrix calculation in order to calculate collision strengths and effective collision strengths for the electron impact excitation of S III. The recently developed parallel RMATRX II suite of codes have been used, which perform the calculation in intermediate coupling. Collision strengths have been generated over an electron energy range of 0-12 Ryd, and effective collision strength data have been calculated from these at electron temperatures in the range 1000-100,000 K. Results are here presented for the fine-structure transitions between the ground-state configurations of 3s {sup 2}3p {sup 23} P{sub 0,1,2}, {sup 1}D{sub 2}, and {sup 1} S{sub 0}, and the values given resolve a discrepancy between two previous R-matrix calculations.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2018

Electron impact excitation of N-like ions from the ICFT R-matrix calculation

We carried out intermediate coupling frame transformation (ICFT) R-matrix calculations on N-like ions (11≤Z≤20), which included a total of 272 fine structure levels in both the configuration interaction (CI) and close-coupling (CC) collision expansions. Comparisons with previous theoretical values were made in terms of energy levels, radiative transition rates, and oscillator strengths. The effective collision strengths (ϒ) were estimated in the temperature range of 10{sup 4}–10{sup 7} K. An excellent agreement with available computations was reached for dipole-allowed transitions, while differences in ϒ were found for non-dipole allowed and forbidden transitions. This discrepancy is mainly attributed to the difference in CC expansions. Our calculations provide a good supplement to the electron impact excitation data on N-like ions.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2011

Collective modes, stability, and superfluid transition of a quasi-two-dimensional dipolar Fermi gas

We examine collective modes, stability, and BCS pairing in a quasi-two-dimensional gas of dipolar fermions aligned by an external field. By using the (conserving) Hartree-Fock approximation, which treats direct and exchange interactions on an equal footing, we obtain the spectrum of single-particle excitations and long-wavelength collective modes (zero sound) in the normal phase. It appears that exchange interactions result in strong damping of zero sound when the tilting angle between the dipoles and the normal to the plane of confinement is below some critical value. In particular, zero sound cannot propagate if the dipoles are perpendicular to the plane of confinement. At intermediate coupling, we find unstable modes that can lead either to collapse of the system or to the formation of a density wave. The BCS transition to a superfluid phase, on the other hand, occurs at arbitrarily weak strengths of the dipole-dipole interaction, provided the tilting angle exceeds a critical value. We determine the critical temperature of the transition, taking into account many-body effects as well as virtual transitions to higher excited states in the confining potential, and discuss prospects of experimental observations.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2014

Energy levels, oscillator strengths, and radiative rates for Si-like Zn XVII, Ga XVIII, Ge XIX, and As XX

The energy levels, oscillator strengths, line strengths, and transition probabilities for transitions among the terms belonging to the 3s{sup 2}3p{sup 2}, 3s3p{sup 3}, 3s{sup 2}3p3d, 3s{sup 2}3p4s, 3s{sup 2}3p4p and 3s{sup 2}3p4d configurations of silicon-like ions (Zn XVII, Ga XVIII, Ge XIX, and As XX) have been calculated using the configuration-interaction code CIV3. The calculations have been carried out in the intermediate coupling scheme using the Breit–Pauli Hamiltonian. The present calculations have been compared with the available experimental data and other theoretical calculations. Most of our calculations of energy levels and oscillator strengths (in length form) show good agreement with both experimental and theoretical data. Lifetimes of the excited levels have also been calculated. -- Highlights: •We have calculated the fine-structure energy levels of Si-like Zn, Ga, Ge and As. •The calculations are performed using the configuration interaction method (CIV3). •We have calculated the oscillator strengths, line strengths and transition rates. •The wavelengths of the transitions are listed in this article. •We also have made comparisons between our data and other calculations.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2011

Level-resolved R-matrix calculations for the electron-impact excitation of Ne{sup 3+} and Ne{sup 6+}

Large-scale R-matrix calculations are carried out for the electron-impact excitation of Ne{sup 3+} and Ne{sup 6+}. For Ne{sup 3+}, a 581-LSJ-level R-matrix intermediate coupling frame transformation calculation is made for excitations up to the n=4 shell. For some transitions, large effective collision strength differences are found with current 23-jKJ-level Breit-Pauli R-matrix and earlier 22-LSJ-level R-matrix jj omega (JAJOM) calculations. For Ne{sup 6+}, a 171-jKJ-level Breit-Pauli R-matrix calculation is made for excitations up to the n=5 shell. For some transitions, large effective collision strength differences are found with current 46-jKJ-level Breit-Pauli R-matrix and earlier 46-LSJ-level R-matrix JAJOM calculations. Together with existing R-matrix calculations for other ion stages, high-quality excitation data are now available for astrophysical and laboratory plasma modeling along the entire Ne isonuclear sequence.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2014

Theoretical oscillator strengths, transition probabilities, and radiative lifetimes of levels in Pb V

Theoretical values of oscillator strengths and transition probabilities for 306 spectral lines arising from the 5d{sup 9}ns(n=7,8,9),5d{sup 9}np(n=6,7),5d{sup 9}6d, and 5d{sup 9} 5f configurations, and radiative lifetimes of 9 levels, of Pb V have been obtained. These values were obtained in intermediate coupling (IC) and using ab initio relativistic Hartree–Fock calculations including core-polarization effects. We use for the IC calculations the standard method of least squares fitting of experimental energy levels by means of computer codes from Cowan. We included in these calculations the 5d{sup 8}6s6p and 5d{sup 8}6s{sup 2} configurations. These calculations have facilitated the identification of the 214.25, 216.79, and 227.66 nm spectral lines of Pb V. In the absence of experimental results of oscillator strengths and transition probabilities, we could not make a direct comparison with our results. However, the Stark broadening parameters calculated from these values are in excellent agreement with experimental widening found in the literature. -- Highlights: •Theoretical values of transition probabilities of Pb V have been obtained. •We use for the IC calculations the standard method of least square. •The parameters calculated from these values are in agreement with the experimental values.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2014

Fine-structure calculations of energy levels, oscillator strengths, and transition probabilities for sulfur-like iron, Fe XI

Energy levels, oscillator strengths, and transition probabilities for transitions among the 14 LS states belonging to configurations of sulfur-like iron, Fe XI, have been calculated. These states are represented by configuration interaction wavefunctions and have configurations 3s{sup 2}3p{sup 4}, 3s3p{sup 5}, 3s{sup 2}3p{sup 3}3d, 3s{sup 2}3p{sup 3}4s, 3s{sup 2}3p{sup 3}4p, and 3s{sup 2}3p{sup 3}4d, which give rise to 123 fine-structure energy levels. Extensive configuration interaction calculations using the CIV3 code have been performed. To assess the importance of relativistic effects, the intermediate coupling scheme by means of the Breit–Pauli Hamiltonian terms, such as the one-body mass correction and Darwin term, and spin–orbit, spin–other-orbit, and spin–spin corrections, are incorporated within the code. These incorporations adjusted the energy levels, therefore the calculated values are close to the available experimental data. Comparisons between the present calculated energy levels as well as oscillator strengths and both experimental and theoretical data have been performed. Our results show good agreement with earlier works, and they might be useful in thermonuclear fusion research and astrophysical applications. -- Highlights: •Accurate atomic data of iron ions are needed for identification of solar corona. •Extensive configuration interaction wavefunctions including 123 fine-structure levels have been calculated. •The relativistic effects by means of the Breit–Pauli Hamiltonian terms are incorporated. •This incorporation adjusts the energy levels, therefore the calculated values are close to experimental values.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2015

Atomic data and spectral model for Fe II

We present extensive calculations of radiative transition rates and electron impact collision strengths for Fe ii. The data sets involve 52 levels from the 3d{sup 7}, 3d{sup 6}4s, and 3d{sup 5}4s{sup 2} configurations. Computations of A-values are carried out with a combination of state-of-the-art multiconfiguration approaches, namely the relativistic Hartree–Fock, Thomas–Fermi–Dirac potential, and Dirac–Fock methods, while the R-matrix plus intermediate coupling frame transformation, Breit–Pauli R-matrix, and Dirac R-matrix packages are used to obtain collision strengths. We examine the advantages and shortcomings of each of these methods, and estimate rate uncertainties from the resulting data dispersion. We proceed to construct excitation balance spectral models, and compare the predictions from each data set with observed spectra from various astronomical objects. We are thus able to establish benchmarks in the spectral modeling of [Fe ii] emission in the IR and optical regions as well as in the UV Fe ii absorption spectra. Finally, we provide diagnostic line ratios and line emissivities for emission spectroscopy as well as column densities for absorption spectroscopy. All atomic data and models are available online and through the AtomPy atomic data curation environment.

79 ASTRONOMY AND ASTROPHYSICS↗