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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 289 records · Page 16
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

The Spectral and Magnetic Properties of Er{sup 3+} and Yb{sup 3+} Ions in Y{sub 2}Ti{sub 2}O{sub 7} Crystals with a Pyrochlore Structure

Cubic Y{sub 2}Ti{sub 2}O{sub 7} single crystals doped with Er{sup 3+} or Yb{sup 3+} ions have been studied by the methods of electron spin resonance (ESR) and selective laser spectroscopy. ESR spectra exhibit signals from rare-earth ions that substitute for yttrium ions in sites with local trigonal symmetry. The g tensor components are determined. The results of optical investigations indicate that impurity centers of several types are formed; the sublevel energies of the ground and excited multiplets of these centers are found. Among the great variety of detected optical centers, the centers that dominate in the formation of ESR spectra are discriminated. An analysis of the experimental data using the exchange-charge model have made it possible to determine the sets of parameters of the crystal field for Er{sup 3+} and Yb{sup 3+} ions substituting Y{sup 3+} ions in regular crystallographic sites in pyrochlore Y{sub 2}Ti{sub 2}O{sub 7}.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

On Crystal Fields in RPd{sub 3}S{sub 4}

The possible crystal field parameters in the RPd{sub 3}S{sub 4} compounds, where R = Ce, Pr, Nd, Dy, and Er, are discussed on the basis on the available experimental data on neutron scattering and field dependences of magnetic susceptibilities at various temperatures. The values of splittings of the lowest multiplets and wave functions of ground states are calculated.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2013

Towards a Predictive Thermodynamic Model of Oxidation States of Uranium Incorporated in Fe (hydr) oxides

The theoretical research in this project has been directed toward the interpretation of core-level spectroscopies for systems relevant to the project. For the initial efforts, the focus of our theoretical simulations has been the interpretation of laboratory and synchrotron X-Ray Photoemission Spectra, XPS. In more recent efforts, an increasing emphasis has been placed on developing transparent understandings of X-Ray Adsorption Spectra, XAS . For the XAS, the principal concern is for the near-edge features, either just below or just above, an ionization limit or edge, which are described as Near-Edge X-Ray Adsorption Fine Structure, NEXAFS. In particular, a priority has involved the analysis and interpretation of XPS and NEXAFS spectra, especially of Fe and U systems, as measured by our PNNL collaborators. The overall objective of our theoretical studies is to establish connections between features of the spectra and their origin in the electronic structure of the materials. The efforts for the analysis of XPS have been reviewed in a paper by the PI, C. J. Nelin, and E. S. Ilton from PNNL on “The interpretation of XPS spectra: Insights into materials properties”, Surf. Sci. Reports, 68, 273 (2013). Two materials properties of special interest have been the degree of ionicity and the character of the covalent bonding in a range of oxides formed with transition metal, lanthanide, and actinide cations. Since the systems treated have electrons in open shells, it has been necessary to determine the energetics and the character of the angular momentum coupling of the open shell electrons. In particular, we have established methods for the treatment of the “intermediate coupling” which arises when the system is between the limit of Russell-Saunders multiplets, and the limit of j-j coupling where the spin-orbit splittings of single electrons dominate. A recent paper by the PI, and M. J. Sassi, and K. M. Rosso, (both at PNNL) “Intermediate Coupling For Core-Level Excited States: Consequences For X-Ray Absorption Spectroscopy”, J. Elec. Spectros. and Related Phenom., 200, 174 (2015) describes our first application of these methods. As well as applications to problems and materials of direct interest for our PNNL colleagues, we have pursued applications of fundamental theoretical significance for the analysis and interpretation of XPS and XAS spectra. These studies are important for the development of the fields of core-level spectroscopies as well as to advance our capabilities for applications of interest to our PNNL colleagues. An excellent example is our study of the surface core-level shifts, SCLS, for the surface and bulk atoms of an oxide that provides a new approach to understanding how the surface electronic of oxides differs from that in the bulk of the material. This work has the potential to lead to a new key to understanding the reactivity of oxide surfaces. Our theoretical studies use cluster models with finite numbers of atoms to describe the properties of condensed phases and crystals. This approach has allowed us to focus on the local atomistic, chemical interactions. For these clusters, we obtain orbitals and spinors through the solution of the Hartree-Fock, HF, and the fully relativistic Dirac HF equations. These orbitals are used to form configuration mixing wavefunctions which treat the many-body effects responsible for the open shell angular momentum coupling and for the satellites of the core-level spectra. Our efforts have been in two complementary directions. As well as the applications described above, we have placed major emphasis on the enhancement and extension of our theoretical and computational capabilities so that we can treat complex systems with a greater range of many-body effects. Noteworthy accomplishments in terms of method development and enhancement have included: (1) An improvement in our treatment of the large matrices that must be handled when many-body effects are treated. (2) Improvements and extensions of our capabilities for the calculation of the intensities of XPS and XAS transitions. And (3) ongoing development of flexible programs for the visualization of the theoretical spectra so that they can be compared with experiment. Our efforts on applications and methodology for these and related topics will continue under a sub-contract to PNNL.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2016

THE ELECTRON DENSITY IN EXPLOSIVE TRANSITION REGION EVENTS OBSERVED BY IRIS

We discuss the intensity ratio of the O iv line at 1401.16 Å to the Si iv line at 1402.77 Å in Interface Region Imaging Spectrograph ( IRIS ) spectra. This intensity ratio is important if it can be used to measure high electron densities that cannot be measured using line intensity ratios of two different O iv lines from the multiplet within the IRIS wavelength range. Our discussion is in terms of considerably earlier observations made from the Skylab manned space station and other spectrometers on orbiting spacecraft. The earlier data on the O iv and Si iv ratio and other intersystem line ratios not available to IRIS are complementary to IRIS data. In this paper, we adopt a simple interpretation based on electron density. We adopt a set of assumptions and calculate the electron density as a function of velocity in the Si iv line profiles of two explosive events. At zero velocity the densities are about 2–3 × 10{sup 11} cm{sup -3}, and near 200 km s{sup -1} outflow speed the densities are about 10{sup 12} cm{sup -3}. The densities increase with outflow speed up to about 150 km s{sup -1} after which they level off. Because of the difference in the temperature of formation of the two lines and other possible effects such as non-ionization equilibrium, these density measurements do not have the precision that would be available if there were some additional lines near the formation temperature of O iv.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

Experimental energy levels and partition function of the {sup 12}C{sub 2} molecule

The carbon dimer, the {sup 12}C{sub 2} molecule, is ubiquitous in astronomical environments. Experimental-quality rovibronic energy levels are reported for {sup 12}C{sub 2}, based on rovibronic transitions measured for and among its singlet, triplet, and quintet electronic states, reported in 42 publications. The determination utilizes the Measured Active Rotational-Vibrational Energy Levels (MARVEL) technique. The 23,343 transitions measured experimentally and validated within this study determine 5699 rovibronic energy levels, 1325, 4309, and 65 levels for the singlet, triplet, and quintet states investigated, respectively. The MARVEL analysis provides rovibronic energies for six singlet, six triplet, and two quintet electronic states. For example, the lowest measurable energy level of the a{sup 3}Π{sub u} state, corresponding to the J = 2 total angular momentum quantum number and the F {sub 1} spin-multiplet component, is 603.817(5) cm{sup −1}. This well-determined energy difference should facilitate observations of singlet–triplet intercombination lines, which are thought to occur in the interstellar medium and comets. The large number of highly accurate and clearly labeled transitions that can be derived by combining MARVEL energy levels with computed temperature-dependent intensities should help a number of astrophysical observations as well as corresponding laboratory measurements. The experimental rovibronic energy levels, augmented, where needed, with ab initio variational ones based on empirically adjusted and spin–orbit coupled potential energy curves obtained using the Duo code, are used to obtain a highly accurate partition function, and related thermodynamic data, for {sup 12}C{sub 2} up to 4000 K.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2018

Far-ultraviolet Spectroscopy of Recent Comets with the Cosmic Origins Spectrograph on the Hubble Space Telescope

Since its launch in 1990, the Hubble Space Telescope (HST) has served as a platform with unique capabilities for remote observations of comets in the far-ultraviolet region of the spectrum. Successive generations of imagers and spectrographs have seen large advances in sensitivity and spectral resolution enabling observations of the diverse properties of a representative number of comets during the past 25 years. To date, four comets have been observed in the far-ultraviolet by the Cosmic Origins Spectrograph (COS), the last spectrograph to be installed in HST, in 2009: 103P/Hartley 2, C/2009 P1 (Garradd), C/2012 S1 (ISON), and C/2014 Q2 (Lovejoy). COS has unprecedented sensitivity, but limited spatial information in its 2.″5 diameter circular aperture, and our objective was to determine the CO production rates from measurements of the CO Fourth Positive system in the spectral range of 1400–1700 Å. In the two brightest comets, 19 bands of this system were clearly identified. The water production rates were derived from nearly concurrent observations of the OH (0,0) band at 3085 Å by the Space Telescope Imaging Spectrograph. The derived CO/H{sub 2}O production rate ratio ranged from ∼0.3% for Hartley 2 to ∼22% for Garradd. In addition, strong partially resolved emission features due to multiplets of S i, centered at 1429 Å and 1479 Å, and of C i at 1561 Å and 1657 Å, were observed in all four comets. Weak emission from several lines of the H{sub 2} Lyman band system, excited by solar Lyα and Lyβ pumped fluorescence, were detected in comet Lovejoy.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Chemical Compositions of Red Giant Stars from Habitable Zone Planet Finder Spectroscopy

We have used the Habitable Zone Planet Finder (HPF) to gather high-resolution, high signal-to-noise near-infrared spectra of 13 field red horizontal branch (RHB) stars, one open cluster giant, and one very metal-poor halo red giant. The HPF spectra cover the 0.81–1.28 μm wavelength range of the zyJ bands, partially filling the gap between the optical (0.4–1.0 μm) and infrared (1.5–2.4 μm) spectra already available for the program stars. We derive abundances of 17 species from LTE-based computations involving equivalent widths and spectrum syntheses, and estimate abundance corrections for the species that are most affected by departures from LTE in RHB stars. Generally good agreement is found between HPF-based metallicities and abundance ratios and those from the optical and infrared spectral regions. Light element transitions dominate the HPF spectra of these red giants, and HPF data can be used to derive abundances from species with poor or no representation in optical spectra (e.g., C i, P i, S i, K i). Attention is drawn to the HPF abundances in two field solar-metallicity RHB stars of special interest: one with an extreme carbon isotope ratio, and one with a rare, very large lithium content. The latter star is unique in our sample in exhibiting very strong He i 10830 Å absorption. The abundances of the open cluster giant concur with those derived from other wavelength regions. Detections of C i and S i in HD 122563 are reported, yielding the lowest metallicity determination of [S/Fe] from more than one multiplet.

47 OTHER INSTRUMENTATION↗
DOE OSTI2017

Dependence of X-Ray Burst Models on Nuclear Masses

X-ray burst model predictions of light curves and the final composition of the nuclear ashes are affected by uncertain nuclear masses. However, not all of these masses are determined experimentally with sufficient accuracy. Here we identify the remaining nuclear mass uncertainties in X-ray burst models using a one-zone model that takes into account the changes in temperature and density evolution caused by changes in the nuclear physics. Two types of bursts are investigated—a typical mixed H/He burst with a limited rapid proton capture process (rp-process) and an extreme mixed H/He burst with an extended rp-process. When allowing for a 3 σ variation, only three remaining nuclear mass uncertainties affect the light-curve predictions of a typical H/He burst ({sup 27}P, {sup 61}Ga, and {sup 65}As), and only three additional masses affect the composition strongly ({sup 80}Zr, {sup 81}Zr, and {sup 82}Nb). A larger number of mass uncertainties remain to be addressed for the extreme H/He burst, with the most important being {sup 58}Zn, {sup 61}Ga, {sup 62}Ge, {sup 65}As, {sup 66}Se, {sup 78}Y, {sup 79}Y, {sup 79}Zr, {sup 80}Zr, {sup 81}Zr, {sup 82}Zr, {sup 82}Nb, {sup 83}Nb, {sup 86}Tc, {sup 91}Rh, {sup 95}Ag, {sup 98}Cd, {sup 99}In, {sup 100}In, and {sup 101}In. The smallest mass uncertainty that still impacts composition significantly when varied by 3 σ is {sup 85}Mo with 16 keV uncertainty. For one of the identified masses, {sup 27}P, we use the isobaric mass multiplet equation to improve the mass uncertainty, obtaining an atomic mass excess of −716(7) keV. The results provide a roadmap for future experiments at advanced rare isotope beam facilities, where all the identified nuclides are expected to be within reach for precision mass measurements.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

Multi-period G-mode pulsations of a pre-He-WD star in the eclipsing binary KIC 9164561

We report the discovery of a new pulsating pre-He-WD in the EL CVn-type binary KIC 9164561. Light curve modeling and frequency analysis of the binary system were carried out based on short-cadence Kepler photometry. Combined with the radial-velocity solution, revised physical parameters of the binary system were determined. The component KIC 9164561B was confirmed to be a pre-He-WD star with M = 0.213±0.012M{sub ⊙}, R = 0.283±0.006R{sub ⊙}, and T{sub eff} = 10650±200 K. In addition to the light changes due to an eclipse, pulsational light variations of the pre-He-WD star were detected. The Fourier analysis reveals at least 52 frequencies, with the dominant one at 313.4 μHz. A brief mode identification indicates that the pre-He-WD star pulsates in g-modes with an average period spacing of ΔΠ{sub l=1} = 80.87 s. Moreover, a number of multiplets due to rotational splitting were identified from the frequency spectra. The rotational period of the pulsating pre-He-WD star was found to equal to the orbital period, indicating that KIC 9164561B is in synchronous rotation.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

THE NATURE AND FREQUENCY OF THE GAS OUTBURSTS IN COMET 67P/CHURYUMOV–GERASIMENKO OBSERVED BY THE ALICE FAR-ULTRAVIOLET SPECTROGRAPH ON ROSETTA

ALICE is a far-ultraviolet imaging spectrograph on board Rosetta that, among multiple objectives, is designed to observe emissions from various atomic and molecular species from within the coma of comet 67P/Churyumov–Gerasimenko. The initial observations, made following orbit insertion in 2014 August, showed emissions of atomic hydrogen and oxygen spatially localized close to the nucleus and attributed to photoelectron impact dissociation of H{sub 2}O vapor. Weaker emissions from atomic carbon were subsequently detected and also attributed to electron impact dissociation, of CO{sub 2}, the relative H i and C i line intensities reflecting the variation of CO{sub 2} to H{sub 2}O column abundance along the line of sight through the coma. Beginning in 2015 mid-April, Alice sporadically observed a number of outbursts above the sunward limb characterized by sudden increases in the atomic emissions, particularly the semi-forbidden O i λ 1356 multiplet, over a period of 10–30 minutes, without a corresponding enhancement in long-wavelength solar reflected light characteristic of dust production. A large increase in the brightness ratio O i λ 1356/O i λ 1304 suggests O{sub 2} as the principal source of the additional gas. These outbursts do not correlate with any of the visible images of outbursts taken with either OSIRIS or the navigation camera. Beginning in 2015 June the nature of the Alice spectrum changed considerably with CO Fourth Positive band emission observed continuously, varying with pointing but otherwise fairly constant in time. However, CO does not appear to be a major driver of any of the observed outbursts.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Evidence for a hard ionizing spectrum from a z = 6.11 stellar population

We present the Magellan/FIRE detection of highly ionized C iv λ1550 and O iii]λ1666 in a deep infrared spectrum of the z = 6.11 gravitationally lensed low-mass galaxy RXC J2248.7-4431-ID3, which has previously known Lyα. No corresponding emission is detected at the expected location of He ii λ1640. The upper limit on He ii, paired with detection of O iii] and C iv, constrains possible ionization scenarios. Production of C iv and O iii] requires ionizing photons of 2.5–3.5 Ryd, but once in that state their multiplet emission is powered by collisional excitation at lower energies (∼0.5 Ryd). As a pure recombination line, He ii emission is powered by 4 Ryd ionizing photons. The data therefore require a spectrum with significant power at 3.5 Ryd but a rapid drop toward 4.0 Ryd. This hard spectrum with a steep drop is characteristic of low-metallicity stellar populations, and less consistent with soft AGN excitation, which features more 4 Ryd photons and hence higher He ii flux. The conclusions based on ratios of metal line detections to helium non-detection are strengthened if the gas metallicity is low. RXJ2248-ID3 adds to the growing handful of reionization-era galaxies with UV emission line ratios distinct from the general z=2--3 population in a way that suggests hard ionizing spectra that do not necessarily originate in AGNs.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2012

Electronic Structure, Localization and 5f Occupancy in Pu Materials

The electronic structure of delta plutonium ({delta}-Pu) and plutonium compounds is investigated using photoelectron spectroscopy (PES). Results for {delta}-Pu show a small component of the valence electronic structure which might reasonably be associated with a 5f{sup 6} configuration. PES results for PuTe are used as an indication for the 5f{sup 6} configuration due to the presence of atomic multiplet structure. Temperature dependent PES data on {delta}-Pu indicate a narrow peak centered 20 meV below the Fermi energy and 100 meV wide. The first PES data for PuCoIn5 indicate a 5f electronic structure more localized than the 5fs in the closely related PuCoGa{sub 5}. There is support from the PES data for a description of Pu materials with an electronic configuration of 5f{sup 5} with some admixture of 5f{sup 6} as well as a localized/delocalized 5f{sup 5} description.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Higher Flavor Symmetries in the Standard Model

Abstract A study of the generalized global flavor symmetries of the Standard Model is initiated. The presence of nonzero triangle diagrams between the U (3) 5 flavor currents and the hypercharge current intertwines them in the form of a higher‐group which mixes the zero‐form flavor symmetries with the one‐form magnetic hypercharge symmetry. This higher symmetry structure greatly restricts the possible flavor symmetries that may remain unbroken in any ultraviolet completion that includes magnetic monopoles. In the context of unification, this implies tight constraints on the combinations of fermion species which may be joined into multiplets. Three of four elementary possibilities are reflected in the classic unification models of Georgi–Glashow, , and Pati–Salam. The final pattern is realized non‐trivially in trinification, which exhibits the sense in which Standard Model Yukawa couplings which violate these flavor symmetries may be thought of as spurions of the higher‐group. Such modifications of the ultraviolet flavor symmetries are possible only if new vector‐like matter is introduced with masses suppressed from the unification scale by the Yukawa couplings.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Elucidating the Role of Dimensionality on the Electronic Structure of the Van der Waals Antiferromagnet NiPS 3

Abstract The sustained interest in investigating magnetism in the 2D limit of insulating antiferromagnets is driven by the possibilities of discovering, or engineering, novel magnetic phases through layer stacking. However, due to the difficulty of directly measuring magnetic interactions in 2D antiferromagnets, it is not yet understood how intra layer magnetic interactions in insulating , strongly correlated, materials can be modified through layer proximity. Herein, the impact of reduced dimensionality in the model van der Waals antiferromagnet NiPS 3 is explored by measuring electronic excitations in exfoliated samples using Resonant Inelastic X‐ray Scattering (RIXS). The resulting spectra shows systematic broadening of NiS 6 multiplet excitations with decreasing layer count from bulk down to three atomic layers (3L). It is shown that these trends originate from a decrease in transition metal‐ligand and ligand–ligand hopping integrals, and by charge‐transfer energy evolving from Δ = 0.83 eV in the bulk to 0.37 eV in 3L NiPS 3 . Relevant intralayer magnetic exchange integrals computed from the electronic parameters exhibit a decrease in the average interaction strength with thickness. This study underscores the influence of inter layer electronic interactions on intra layer ones in insulating magnets, indicating that magnetic Hamiltonians in few‐layer insulating magnets can greatly deviate from their bulk counterparts.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Shortening anomalies in supersymmetric theories

We present new anomalies in two-dimensional N = (2, 2) superconformal theories. They obstruct the shortening conditions of chiral and twisted chiral multiplets at coincident points. This implies that marginal couplings cannot be promoted to background superfields in short representations. Therefore, standard results that follow from N = (2, 2) spurion analysis are invalidated. These anomalies appear only if supersymmetry is enhanced beyond N = (2; 2). These anomalies explain why the conformal manifolds of the K 3 and T 4 sigma models are not Kähler and do not factorize into chiral and twisted chiral moduli spaces and why there are no N = (2, 2) gauged linear sigma models that cover these conformal manifolds. We also present these results from the point of view of the Riemann curvature of conformal manifolds.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Properties of the new $ \mathcal{N} $ = 1 AdS 4 vacuum of maximal supergravity

The recent comprehensive numerical study of critical points of the scalar potential of four-dimensional N = 8, SO(8) gauged supergravity using Machine Learning software in [1] has led to a discovery of a new N = 1 vacuum with a triality-invariant SO(3) symmetry. Guided by the numerical data for that point, we obtain a consistent SO(3) × Z 2 -invariant truncation of the N = 8 theory to an N = 1 supergravity with three chiral multiplets. Critical points of the truncated scalar potential include both the N = 1 point as well as two new non-supersymmetric and perturbatively unstable points not found by previous searches. Studying the structure of the submanifold of SO(3) × Z 2 -invariant supergravity scalars, we find that it has a simple interpretation as a submanifold of the 14-dimensional Z $3\atop{2}$ -invariant scalar manifold (SU(1, 1)/U(1)) 7 , for which we find a rather remarkable superpotential whose structure matches the single bit error correcting (7, 4) Hamming code. This 14-dimensional scalar manifold contains approximately one quarter of the known critical points. We also show that there exists a smooth supersymmetric domain wall which interpolates between the new N = 1 AdS4 solution and the maximally supersymmetric AdS4 vacuum. Using holography, this result indicates the existence of an N = 1 RG flow from the ABJM SCFT to a new strongly interacting conformal fixed point in the IR.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Mass-deformed T N as a linear quiver

The $T_N$ theory is a non-Lagrangian theory with SU(N) flavor symmetry. We argue that when mass terms are given so that two of SU(N)'s are both broken to SU(N-1) x U(1), it becomes $T_{N-1}$ theory coupled to an SU(N-1) vector multiplet together with N fundamentals. This implies that when two of SU(N)'s are both broken to U(1)$^{N-1}$, the theory becomes a linear quiver. We perform various checks of this statement, by using the 5d partition function, the structure of the coupling constants, the Higgs branch, and the Seiberg-Witten curve. We also study the case with more general punctures.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗