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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 199 records · Page 11
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

A couplet from flavored dark matter

We show that a couplet, a pair of closely spaced photon lines, in the X-ray spectrum is a distinctive feature of lepton flavored dark matter models for which the mass spectrum is dictated by Minimal Flavor Violation. In this scenario, mass splittings between different dark matter flavors are determined by Standard Model Yukawa couplings and can naturally be small, allowing all three flavors to be long-lived and contribute to the observed abundance. Then, in the presence of a tiny source of flavor violation, heavier dark matter flavors can decay via a dipole transition on cosmological timescales, giving rise to three photon lines. Two of these lines are closely spaced, and constitute the couplet. Provided the flavor violation is sufficiently small, the ratios of the line energies are determined in terms of the charged lepton masses, and constitute a prediction of this framework. Furthermore, for dark matter masses of order the weak scale, the couplet lies in the keV-MeV region, with a much weaker line in the eV-keV region. This scenario constitutes a potential explanation for the recent claim of the observation of a 3.5 keV line. As a result, the next generation of X-ray telescopes may have the necessary resolution to resolve the double line structure of such a couplet.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

Antiferromagnetism in a Family of S = 1 Square Lattice Coordination Polymers NiX 2 (pyz) 2 (X = Cl, Br, I, NCS; pyz = Pyrazine)

The crystal structures of NiX2(pyz)(2) (X = Cl (1), Br (2), I (3), and NCS (4)) were determined by synchrotron X-ray powder diffraction. All four compounds consist of two-dimensional (2D) square arrays self-assembled from octahedral NiN4X2 units that are bridged by pyz ligands. The 2D layered motifs displayed by 1-4 are relevant to bifluoride-bridged [Ni(HF2) (pyz)(2)]EF6 (E = P, Sb), which also possess the same 2D layers. In contrast, terminal X ligands occupy axial positions in 1-4 and cause a staggered packing of adjacent layers. Long-range antiferromagnetic (AFM) order occurs below 1.5 (Cl), 1.9 (Br and NCS), and 2.5 K (I) as determined by heat capacity and muon-spin relaxation. The single-ion anisotropy and g factor of 2, 3, and 4 were measured by electron-spin resonance with no evidence for zero field splitting (ZFS) being observed. The magnetism of 1-4 spans the spectrum from quasi-two-dimensional (2D) to three-dimensional (3D) antiferromagnetism. Nearly identical results and thermodynamic features were obtained for 2 and 4 as shown by pulsed-field magnetization, magnetic susceptibility, as well as their Neel temperatures. Magnetization curves for 2 and 4 calculated by quantum Monte Carlo simulation also show excellent agreement with the pulsed-field data. Compound 3 is characterized as a 3D AFM with the interlayer interaction (j(perpendicular to)) being slightly stronger than the intralayer interaction along Ni-pyz-Ni segments (j(pyz)) within the two-dimensional [Ni(pyz)(2)](2+) square planes. Regardless of X, j(pyz), is similar for the four compounds and is roughly 1 K.

Liu, Junjie↗
DOE OSTI2016

Theoretical analysis of the S{sub 2}←S{sub 0} vibronic spectrum of the 2-pyridone dimer

The interplay between excitonic and vibronic coupling in hydrogen-bonded molecular dimers leads to complex spectral structures and other intriguing phenomena such as a quenching of the excitonic energy splitting. We recently extended our analysis from that of the quenching mechanism to the theoretical investigation of the complete vibronic spectrum for the ortho-cyanophenol dimer. We now apply the same approach to the vibronic spectrum of the 2-pyridone dimer and discuss the assignment of vibronic lines to gain insight into the underlying coupling mechanism. This is based on potential energy surfaces obtained at the RI-CC2/aug-cc-pVTZ level. They are used for the dynamical analysis in the framework of a multi-mode vibronic coupling approach. The theoretical results based on the quadratic vibronic coupling model are found to be in good agreement with the experimental resonant two-photon ionization spectrum.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Structure, Polarization, and Sum Frequency Generation Spectrum of Interfacial Water on Anatase TiO 2

The photocatalytic activity of TiO 2 for water splitting has been known for decades, yet the adsorption structure and hydrogen bonding of water at the interface with TiO 2 have remained controversial. We investigate the prototypical aqueous interface with anatase TiO 2 (101) using ab initio molecular dynamics (AIMD) with the strongly constrained and appropriately normed (SCAN) density functional, recently shown to provide an excellent description of the properties of bulk liquid water. We find that water forms a stable bilayer of intact molecules with ice-like dynamics and enhanced dipole moment and polarizability on the anatase surface. Here, the orientational order and H-bond environment of interfacial water are reflected in the computed sum frequency generation (SFG) spectrum, which agrees well with recent measurements in the OH stretching frequency range (3000–3600 cm –1 ). Additional AIMD simulations for a model interface with 66% of dissociated water in the contact layer show that surface hydroxyls disrupt the order in the bilayer and lead to a much faster orientational dynamics of interfacial water. Nonetheless, the computed SFG spectrum for the hydroxylated surface also agrees with experiment, suggesting that SFG measurements in a wider frequency range would be necessary to unambiguously identify the character of interfacial water on anatase.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Update on Heavy-Meson Spectrum Tests of the Oktay--Kronfeld Action

We present updated results of a numerical improvement test with heavy-meson spectrum for the Oktay--Kronfeld (OK) action. The OK action is an extension of the Fermilab improvement program for massive Wilson fermions including all dimension-six and some dimension-seven bilinear terms. Improvement terms are truncated by HQET power counting at $\mathrm{O}(\Lambda^3/m_Q^3)$ for heavy-light systems, and by NRQCD power counting at $\mathrm{O}(v^6)$ for quarkonium. They suffice for tree-level matching to QCD to the given order in the power-counting schemes. To assess the improvement, we generate new data with the OK and Fermilab action that covers both charm and bottom quark mass regions on a MILC coarse $(a \approx 0.12~\text{fm})$ $2+1$ flavor, asqtad-staggered ensemble. We update the analyses of the inconsistency quantity and the hyperfine splittings for the rest and kinetic masses. With one exception, the results clearly show that the OK action significantly reduces heavy-quark discretization effects in the meson spectrum. The exception is the hyperfine splitting of the heavy-light system near the $B_s$ meson mass, where statistics are too low to draw a firm conclusion, despite promising results.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2018

Interplay between orbital-quantization effects and the Fulde-Ferrell-Larkin-Ovchinnikov instability in multiple-band layered superconductors

We explore superconducting instability for a clean two-band layered superconductor with deep and shallow bands in the magnetic field applied perpendicular to the layers. In the shallow band, the quasiclassical approximation is not applicable, and Landau quantization has to be accounted for exactly. The electronic spectrum of this band in the magnetic field is composed of the onedimensional Landau-level minibands. With increasing magnetic field the system experiences series of Lifshitz transitions when the chemical potential enters and exits the minibands. These transitions profoundly in uence the shape of the upper critical field at low temperatures. In addition, the Zeeman spin splitting may cause the nonuniform state with interlayer modulation of the superconducting order parameter (Fulde-Ferrell-Larkin-Ovchinnikov state). Typically, the quantization effects in the shallow band strongly promote the formation of this state. The uniform state remains favorable only in the exceptional resonance cases when the spin-splitting energy exactly matches the Landau-level spacing. Furthermore, for specific relations between electronic spectrum parameters, the alternating FFLO state may realize, in which the order parameter changes sign between the neighboring layers. For all above cases, the reentrant high-field superconducting states may emerge at low temperatures if the shallow band has significant contribution to the Cooper pairing.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Structure–Property Relations in Multiferroic [(CH 3 ) 2 NH 2 ]M(HCOO) 3 (M = Mn, Co, Ni)

In this paper, we bring together magnetization, infrared spectroscopy, and lattice dynamics calculations to uncover the magnetic field-temperature (B-T) phase diagrams and vibrational properties of the [(CH 3 ) 2 NH 2 ]M(HCOO) 3 (M = Mn 2+ , Co 2+ , Ni 2+ ) family of multiferroics. While the magnetically driven transition to the fully saturated state in [(CH 3 ) 2 NH 2 ]Mn(HCOO) 3 takes place at 15.3 T, substitution with Ni or Co drives the critical fields up toward 100 T, an unexpectedly high energy scale for these compounds. Analysis of the infrared spectrum of the Mn and Ni compounds across T C reveals doublet splitting of the formate bending mode which functions as an order parameter of the ferroelectric transition. By contrast, [(CH 3 ) 2 NH 2 ]Co(HCOO) 3 reveals a surprising framework rigidity across the order-disorder transition due to modest distortions around the Co 2+ centers. The transition to the ferroelectric state is thus driven by the dimethylammonium cation freezing and the resulting hydrogen bonding. Under applied field, the Mn (and most likely, the Ni) compounds engage the formate bending mode to facilitate the transition to their fully saturated magnetic states, whereas the Co complex adopts a different mechanism involving formate stretching distortions to lower the overall magnetic energy. Finally, similar structure–property relations involving substitution of transition-metal centers and control of the flexible molecular architecture are likely to exist in other molecule-based multiferroics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

High resolution electronic spectroscopy of the A {sup 2}Σ{sup −} − X {sup 2}Π{sub 1/2} transition of PtN

The (2,0) vibrational band of the A {sup 2}Σ{sup −} − X {sup 2}Π{sub 1/2} transition of platinum nitride, PtN, was recorded at Doppler-limited resolution using intracavity laser absorption spectroscopy (ILS) and at sub-Doppler resolution using molecular beam laser induced fluorescence (LIF) spectroscopy. Isotopologue structure for {sup 194}PtN, {sup 195}PtN, and {sup 196}PtN, magnetic hyperfine splitting due to {sup 195}Pt (I = ½), and nuclear quadrupole splitting due to {sup 14}N (I = 1) were observed in the spectrum. Molecular constants for the ground and excited states are derived. The hyperfine interactions are used to illuminate the nature of the A {sup 2}Σ{sup −} excited electronic state.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

High-resolution laser spectroscopy and magnetic effect of the B{sup ~2}E′ ← X{sup ~2}A{sub 2}′ transition of {sup 14}NO{sub 3} radical

Rotationally resolved high-resolution fluorescence excitation spectra of {sup 14}NO{sub 3} radical have been observed for the 662 nm band, which is assigned as the 0–0 band of the B{sup ~2}E′ ←X{sup ~2}A{sub 2}′ transition, by crossing a single-mode laser beam perpendicularly to a collimated molecular beam. More than 3000 rotational lines were detected in 15 070–15 145 cm{sup −1} region, but it is difficult to find the rotational line series. Remarkable rotational line pairs, whose interval is about 0.0246 cm{sup −1}, were found in the observed spectrum. This interval is the same amount with the spin-rotation splitting of the X{sup ~2}A{sub 2}′ (υ = 0, k = 0, N = 1) level. From this interval and the observed Zeeman splitting up to 360 G, seven line pairs were assigned as the transitions to the {sup 2}E′{sub 3/2} (J′ = 1.5) levels and 15 line pairs were assigned as the transitions to the {sup 2}E′{sub 1/2} (J′ = 0.5) levels. From the rotational analysis, we recognized that the {sup 2}E′ state splits into {sup 2}E′{sub 3/2} and {sup 2}E′{sub 1/2} by the spin-orbit interaction and the effective spin-orbit interaction constant was roughly estimated as –21 cm{sup −1}. From the number of the rotational line pairs, we concluded that the complicated rotational structure of this 662 nm band of {sup 14}NO{sub 3} mainly owes to the vibronic interaction between the B{sup ~2}E′ state and the dark A{sup ~2}E″ state through the a{sub 2}″ symmetry vibrational mode.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Ultrarelativistic bound states in the spherical well

We address an eigenvalue problem for the ultrarelativistic (Cauchy) operator (−Δ){sup 1/2}, whose action is restricted to functions that vanish beyond the interior of a unit sphere in three spatial dimensions. We provide high accuracy spectral data for lowest eigenvalues and eigenfunctions of this infinite spherical well problem. Our focus is on radial and orbital shapes of eigenfunctions. The spectrum consists of an ordered set of strictly positive eigenvalues which naturally splits into non-overlapping, orbitally labelled E{sub (k,l)} series. For each orbital label l = 0, 1, 2, …, the label k = 1, 2, … enumerates consecutive lth series eigenvalues. Each of them is 2l + 1-degenerate. The l = 0 eigenvalues series E{sub (k,0)} are identical with the set of even labeled eigenvalues for the d = 1 Cauchy well: E{sub (k,0)}(d = 3) = E{sub 2k}(d = 1). Likewise, the eigenfunctions ψ{sub (k,0)}(d = 3) and ψ{sub 2k}(d = 1) show affinity. We have identified the generic functional form of eigenfunctions of the spherical well which appear to be composed of a product of a solid harmonic and of a suitable purely radial function. The method to evaluate (approximately) the latter has been found to follow the universal pattern which effectively allows to skip all, sometimes involved, intermediate calculations (those were in usage, while computing the eigenvalues for l ≤ 3).

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Processing of transparent polycrystalline AlON:Ce 3+ scintillators

A new polycrystalline ceramic scintillator is reported for potential use in radiation detection and medical imaging applications. The goal was to develop cerium-activated aluminum oxynitride (AlON:Ce 3+ ) ceramics, which can be produced using ceramic processes in comparison to the high-cost, low-yield single-crystal growth technique. A phase pure AlON:Ce 3+ powder with cubic symmetry was successfully synthesized at high temperature under a reducing atmosphere to convert Ce 4+ to Ce 3+ in the solid solution. We explored two different activator concentrations (0.5 and 1.0 mol%). Fully dense and transparent AlON:Ce 3+ ceramics were produced by a liquid-phase-assisted pressureless sintering. The crystal field splitting around the Ce 3+ activator in the AlON was comparable to the splitting induced by Br₋ and the Cl₋ ligands, which produced an emission spectrum perfectly matching the maximum quantum efficiency range of the photomultiplier tube for radiation detection. Both optical excitation and radiation ionizations in AlON:Ce 3+ were demonstrated. Lastly, challenges and mechanisms related to the radioluminescence efficiency are discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Determining valence band offsets in heterojunctions using a single core-level x-ray photoelectron spectrum

The behavior and functionality of semiconductor heterojunctions depend critically on the alignments of the valence and conduction bands at the various interfaces. Traditionally band alignment has been measured by x-ray photoelectron spectroscopy using pairs of distinct core levels, one from each side of the interface, to track the valence band maxima in the two materials. Here, we demonstrate that it is possible to determine band alignment using a single core-level photoelectron spectrum for an element that is common to both materials. The energy splitting between the photoemission features originating in the two materials is shown to be dominated by the difference in electrostatic potential across the interface, leading to a reliable determination of the band alignment.

Wang, Le↗
DOE OSTI2016

Spectro-timing study of GX 339-4 in a hard intermediate state

We present an analysis of Nuclear Spectroscopic Telescope Array observations of a hard intermediate state of the transient black hole GX 339−4 taken in 2015 January. With the source softening significantly over the course of the 1.3 day long observation we split the data into 21 sub-sets and find that the spectrum of all of them can be well described by a power-law continuum with an additional relativistically blurred reflection component. The photon index increases from ∼1.69 to ∼1.77 over the course of the observation. The accretion disk is truncated at around nine gravitational radii in all spectra. We also perform timing analysis on the same 21 individual data sets, and find a strong type-C quasi-periodic oscillation (QPO), which increases in frequency from ∼0.68 to ∼1.05 Hz with time. The frequency change is well correlated with the softening of the spectrum. We discuss possible scenarios for the production of the QPO and calculate predicted inner radii in the relativistic precession model as well as the global disk mode oscillations model. We find discrepancies with respect to the observed values in both models unless we allow for a black hole mass of ∼100 M{sub ⊙}, which is highly unlikely. We discuss possible systematic uncertainties, in particular with the measurement of the inner accretion disk radius in the relativistic reflection model. We conclude that the combination of observed QPO frequencies and inner accretion disk radii, as obtained from spectral fitting, is difficult to reconcile with current models.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1980

Multispectral scanner optical system

An optical system for use in a multispectral scanner of the type used in video imaging devices is disclosed. Electromagnetic radiation reflected by a rotating scan mirror is focused by a concave primary telescope mirror and collimated by a second concave mirror. The collimated beam is split by a dichroic filter which transmits radiant energy in the infrared spectrum and reflects visible and near infrared energy. The long wavelength beam is filtered and focused on an infrared detector positioned in a cryogenic environment. The short wavelength beam is dispersed by a pair of prisms, then projected on an array of detectors also mounted in a cryogenic environment and oriented at an angle relative to the optical path of the dispersed short wavelength beam.

Stokes, R. C.↗
NASA NTRS2004

Precise Laboratory Measurement of LINR Frequencies Useful to Studies of Star and Planet Formation

In March 2002, we began a program in laboratory spectroscopy to provide accurate molecular line frequencies essential to studies of the motions and abundances in star-froming dense cores and planet-forming circumstellar disks. The CN radical is one of the most important tracers of dynamical motions in protoplanetary disks around low mass pre-main sequence stars. The millimeter-wave spectrum of CN consists of rotational transitions every 113 GHz which are split into many resolved hyperfine components. Very narrow and fairly bright lines of SiO in the ground vibrational state have been observed in regions where protostellar outflows interact with the cold ambient gas. In support of future astronomical observations in these regions, 10 successive rotational lines in the ground vibrational state of Si0 between 86 and 500 GHz, and two lines near 800 GHz were measured in the laboratory to an accuracy of a few kHz. A negative glow discharge spectrometer that will allow the determination of accurate line frequencies of molecular ions has been constructed. We are presently modifying the method for cooling the magnetic field enhanced (negative glow) discharge cell to 77 K.

Myers, Philip C.↗
NASA NTRS2016

Spectro-Timing Study of GX 339-4 in a Hard Intermediate State

We present an analysis of Nuclear Spectroscopic Telescope Array observations of a hard intermediate state of the transient black hole GX 339-4 taken in 2015 January. With the source softening significantly over the course of the 1.3 day long observation we split the data into 21 sub-sets and find that the spectrum of all of them can be well described by a power-law continuum with an additional relativistically blurred reflection component. The photon index increases from approx. 1.69 to approx. 1.77 over the course of the observation. The accretion disk is truncated at around nine gravitational radii in all spectra. We also perform timing analysis on the same 21 individual data sets, and find a strong type-C quasi-periodic oscillation (QPO), which increases in frequency from approx. 0.68 to approx. 1.05 Hz with time. The frequency change is well correlated with the softening of the spectrum. We discuss possible scenarios for the production of the QPO and calculate predicted inner radii in the relativistic precession model as well as the global disk mode oscillations model. We find discrepancies with respect to the observed values in both models unless we allow for a black hole mass of approx. 100 Mass compared to the Sun, which is highly unlikely. We discuss possible systematic uncertainties, in particular with the measurement of the inner accretion disk radius in the relativistic reflection model. We conclude that the combination of observed QPO frequencies and inner accretion disk radii, as obtained from spectral fitting, is difficult to reconcile with current models.

accretion disks↗
DOE OSTI2016

On the fine structure splitting of the 3p{sup 4}3d {sup 4}D{sub 5/2} and 3p{sup 4}3d {sup 4}D{sub 7/2} levels of Fe x

We study UV spectra obtained with the SO82-B slit spectrograph on board SKYLAB to estimate the fine structure (FS) splitting of the Cl-like 3p{sup 4}3d{sup 4}D{sub 5/2} and 3p{sup 4}3d{sup 4}D{sub 7/2} levels of Fe x. The splitting is of interest because the Zeeman effect mixes these levels, producing a “magnetically induced transition” (MIT) from 3p{sup 4}3d{sup 4}D{sub 7/2} to 3p{sup 52}P{sub 3/2}{sup o} for modest magnetic field strengths characteristic of the active solar corona. We estimate the splitting using the Ritz combination formula applied to two lines in the UV region of the spectrum close to 1603.2 Å, which decay from the level 3p{sup 4}({sup 1}D)3d{sup 2}G{sub 7/2} to these two lower levels. The MIT and accompanying spin-forbidden transition lie near 257 Å. By careful inspection of a deep exposure obtained with the S082B instrument, we derive a splitting of ≲7±3 cm{sup −1}. The upper limit arises because of a degeneracy between the effects of non-thermal line broadening and FS splitting for small values of the latter parameter. Although the data were recorded on photographic film, we solved for optimal values of line width and splitting of 8.3 ± 0.9 and 3.6 ± 2.7 cm{sup −1}.

79 ASTRONOMY AND ASTROPHYSICS↗