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At least 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Circular dichroism in hard X-ray photoelectron diffraction observed by time-of-flight momentum microscopy

X-ray photoelectron diffraction (XPD) is a powerful technique that yields detailed structural information of solids and thin films that complements electronic structure measurements. Among the strongholds of XPD we can identify dopant sites, track structural phase transitions, and perform holographic reconstruction. High-resolution imaging of k ll -distributions (momentum microscopy) presents a new approach to core-level photoemission. It yields full-field k x -k y XPD patterns with unprecedented acquisition speed and richness in details. Here, we show that beyond the pure diffraction information, XPD patterns exhibit pronounced circular dichroism in the angular distribution (CDAD) with asymmetries up to 80%, alongside with rapid variations on a small k ll -scale (0.1 Å -1 ). Measurements with circularly-polarized hard X-rays (hν = 6 keV) for a number of core levels, including Si, Ge, Mo and W, prove that core-level CDAD is a general phenomenon that is independent of atomic number. The fine structure in CDAD is more pronounced compared to the corresponding intensity patterns. Additionally, they obey the same symmetry rules as found for atomic and molecular species, and valence bands. Further, the CD is antisymmetric with respect to the mirror planes of the crystal, whose signatures are sharp zero lines. Calculations using both the Bloch-wave approach and one-step photoemission reveal the origin of the fine structure that represents the signature of Kikuchi diffraction. To disentangle the roles of photoexcitation and diffraction, XPD has been implemented into the Munich SPRKKR package to unify the one-step model of photoemission and multiple scattering theory.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1984

Far-infrared Spectroscopy of Interstellar Gas

Research results of far-infrared spectroscopy with the Kuiper Airborne Observatory are discussed. Both high and intermediate resolution have been successfully employed in the detection of many new molecular and atomic lines including rotational transition of hydrides such as OH, H2O, NH3 and HCl; high J rotational transitions of CO; and the ground state fine structure transitions of atomic carbon, oxygen, singly ionized carbon and doubly ionized oxygen and nitrogen. These transitions have been used to study the physics and chemistry of clouds throughout the galaxy, in the galactic center region and in neighboring galaxies. This discussion is limited to spectroscopic studies of interstellar gas.

Phillips, T. G.↗
NASA NTRS2001

Atomic Oxygen Abundance in Molecular Clouds: Absorption Toward Sagittarius B2

We have obtained high-resolution (approximately 35 km/s) spectra toward the molecular cloud Sgr B2 at 63 micrometers, the wavelength of the ground-state fine-structure line of atomic oxygen (O(I)), using the ISO-LWS instrument. Four separate velocity components are seen in the deconvolved spectrum, in absorption against the dust continuum emission of Sgr B2. Three of these components, corresponding to foreground clouds, are used to study the O(I) content of the cool molecular gas along the line of sight. In principle, the atomic oxygen that produces a particular velocity component could exist in any, or all, of three physically distinct regions: inside a dense molecular cloud, in the UV illuminated surface layer (PDR) of a cloud, and in an atomic (H(I)) gas halo. For each of the three foreground clouds, we estimate, and subtract from the observed O(I) column density, the oxygen content of the H(I) halo gas, by scaling from a published high-resolution 21 cm spectrum. We find that the remaining O(I) column density is correlated with the observed (13)CO column density. From the slope of this correlation, an average [O(I)]/[(13)CO] ratio of 270 +/- 120 (3-sigma) is derived, which corresponds to [O(I)]/[(13)CO] = 9 for a CO to (13)CO abundance ratio of 30. Assuming a (13)CO abundance of 1x10(exp -6) with respect to H nuclei, we derive an atomic oxygen abundance of 2.7x10(exp -4) in the dense gas phase, corresponding to a 15% oxygen depletion compared to the diffuse ISM in our Galactic neighborhood. The presence of multiple, spectrally resolved velocity components in the Sgr B2 absorption spectrum allows, for the first time, a direct determination of the PDR contribution to the O(I) column density. The PDR regions should contain O(I) but not (13)CO, and would thus be expected to produce an offset in the O(I)-(13)CO correlation. Our data do not show such an offset, suggesting that within our beam O(I) is spatially coexistent with the molecular gas, as traced by (13)CO. This may be a result of the inhomogeneous nature of the clouds.

Lis, D. C.↗
DOE OSTI2021

Origin of the enhanced Nb3Sn performance by combined Hf and Ta doping

Abstract In recent years there has been an increasing effort in improving the performance of Nb 3 Sn for high-field applications, in particular for the fabrication of conductors suitable for the realization of the Future Circular Collider (FCC) at CERN. This challenging task has led to the investigation of new routes to advance the high-field pinning properties, the irreversibility and the upper critical fields ( H Irr and H c2 , respectively). The effect of hafnium addition to the standard Nb-4Ta alloy has been recently demonstrated to be particularly promising and, in this paper, we investigate the origins of the observed improvements of the superconducting properties. Electron microscopy, Extended X-ray Absorption Fine Structure Spectroscopy (EXAFS) and Atom Probe Tomography (APT) characterization clearly show that, in presence of oxygen, both fine Nb 3 Sn grains and HfO 2 nanoparticles form. Although EXAFS is unable to detect significant amounts of Hf in the A15 structure, APT does indeed reveal some residual intragrain metallic Hf. To investigate the layer properties in more detail, we created a microbridge from a thin lamella extracted by Focused Ion Beam (FIB) and measured the transport properties of Ta-Hf-doped Nb 3 Sn. H c2 (0) is enhanced to 30.8 T by the introduction of Hf, ~ 1 T higher than those of only Ta-doped Nb 3 Sn, and, even more importantly the position of the pinning force maximum exceeds 6 T, against the typical ~ 4.5–4.7 T of the only Ta-doped material. These results show that the improvements generated by Hf addition can significantly enhance the high-field performance, bringing Nb 3 Sn closer to the requirements necessary for FCC realization.

36 MATERIALS SCIENCE↗
NASA NTRS1997

Interfacing Relativistic and Nonrelativistic Methods: A Systematic Sequence of Approximations

A systematic sequence of approximations for the introduction of relativistic effects into nonrelativistic molecular finite-basis set calculations is described. The theoretical basis for the approximations is the normalized elimination of the small component (ESC) within the matrix representation of the modified Dirac equation. The key features of the normalized method are the retention of the relativistic metric and the ability to define a single matrix U relating the pseudo-large and large component coefficient matrices. This matrix is used to define a modified set of one- and two-electron integrals which have the same appearance as the integrals of the Breit-Pauli Hamiltonian. The first approximation fixes the ratios of the large and pseudo-large components to their atomic values, producing an expansion in atomic 4-spinors. The second approximation defines a local fine-structure constant on each atomic centre, which has the physical value for centres considered to be relativistic and zero for nonrelativistic centres. In the latter case, the 4-spinors are the positive-energy kinetic al ly-balanced solutions of the Levy-Leblond equation, and the integrals involving pseudo-large component basis functions on these centres, are set to zero. Some results are presented for test systems to illustrate the various approximations.

Dyall, Ken↗
DOE OSTI2024

R-matrix calculations for opacities: I. Methodology and computations

Abstract An extended version of the R -matrix methodology is presented for calculation of radiative parameters for improved plasma opacities. Contrast and comparisons with existing methods primarily relying on the distorted wave approximation are discussed to verify accuracy and resolve outstanding issues, particularly with reference to the opacity project (OP). Among the improvements incorporated are: (i) large-scale Breit–Pauli R -matrix calculations for complex atomic systems including fine structure, (ii) convergent close coupling wave function expansions for the ( e + ion) system to compute oscillator strengths and photoionization cross sections, (iii) open and closed shell iron ions of interest in astrophysics and experiments, (iv) a treatment for plasma broadening of autoionizing resonances as function of energy-temperature-density dependent cross sections, (v) a ‘top-up’ procedure to compare convergence with R -matrix calculations for highly excited levels, and (vi) spectroscopic identification of resonances and bound ( e + ion) levels. The present R -matrix monochromatic opacity spectra are fundamentally different from OP and lead to enhanced Rosseland and Planck mean opacities. An outline of the work reported in other papers in this series and those in progress is presented. Based on the present re-examination of the OP work, opacities of heavy elements might require revisions in high temperature-density plasma sources.

Pradhan, A. K. (ORCID:0000000187753643)↗
DOE OSTI2021

Electric-field-dependent g factor for the ground state of lead monofluoride, PbF

The electric field dependent g–factor and the electron electric dipole moment (eEDM)-induced Stark splittings for the lowest rotational levels of 207,208 PbF are calculated. Observed and calculated Zeeman shifts for 207 PbF are found to be in very good agreement. Furthermore, it is shown that the 207 PbF hyperfine sublevels provide a promising system for the eEDM search and related experiments.

74 ATOMIC AND MOLECULAR PHYSICS↗
NASA NTRS1981

InSb heterodyne receivers for submillimeter astronomy

InSb hot electron bolometer mixer receivers have been developed for submillimeter line studies of the interstellar medium up to about 500 GHz. The receivers have been used aboard the NASA Kuiper Airborne Observatory which is transported to about 12,000 km by a C141 aircraft. Data have been obtained on new interstellar lines (such as the ground-state fine structure transition of atomic carbon at 492 GHz) and such molecular transitions as carbon monoxide and water. Other data were obtained at ground level using the 5-cm Hale telescope at Mount Palomar and the NASA Infrared Telescope facility at Mauna Kea, HI. The heterodyne bolometers have reached noise temperatures of less than 400 K at all frequencies to 500 GHz.

Phillips, T. G.↗
NASA NTRS1985

Heat balance of the ionosphere - Implications for the International Reference Ionosphere

Theoretical considerations can be helpful tools in modeling ionospheric parameters in regions and for times where not enough experimental data are available. This study asks whether results of heat balance calculations should be introduced to supplement the data base for the International Reference Ionosphere. The present status of the theoretical understanding is discussed and the influence of the following unresolved or neglected times are examined: (1) electron heating rate, (2) electron cooling by fine structure excitation of atomic oxygen, and (3) height-dependent Coulomb Logarithm. The ambiguity introduced by these terms leads to up to 30 percent uncertainty in the electron temperature of the lower ionosphere. The electron temperature in the upper ionosphere is largely determined by heat conduction from above and depends critically on the conditions assumed at the boundary between ionosphere and plasmasphere.

Bilitza, D.↗
NASA NTRS1988

Heating and cooling of molecular clouds and their surfaces

Some of the basic mechanisms of heating molecular clouds and their surfaces are reviewed, including cosmic rays, ambipolar diffusion, radiation, and shock waves. Cooling by fine structure transitions of atoms and ions as well as by vibrational and rotational transitions of interstellar molecules is discussed. A theoretical application of these processes is made to the observations of warm CO and vibrationally excited H2.

Hollenbach, David↗
NASA NTRS1997

Model For Dense Molecular Cloud Cores

We present a detailed theoretical model for the thermal balance, chemistry, and radiative transfer within quiescent dense molecular cloud cores that contain a central protostar. In the interior of such cores, we expect the dust and gas temperatures to be well coupled, while in the outer regions CO rotational emissions dominate the gas cooling and the predicted gas temperature lies significantly below the dust temperature. Large spatial variations in the gas temperature are expected to affect the gas phase chemistry dramatically; in particular, the predicted water abundance varies by more than a factor of 1000 within cloud cores that contain luminous protostars. Based upon our predictions for the thermal and chemical structure of cloud cores, we have constructed self-consistent radiative transfer models to compute the line strengths and line profiles for transitions of (12)CO, (13)CO, C(18)O, ortho- and para-H2(16)O, ortho- and para-H2(18)O, and O I. We carried out a general parameter study to determine the dependence of the model predictions upon the parameters assumed for the source. We expect many of the far-infrared and submillimeter rotational transitions of water to be detectable either in emission or absorption with the use of the Infrared Space Observatory (ISO) and the Submillimeter Wave Astronomy Satellite. Quiescent, radiatively heated hot cores are expected to show low-gain maser emission in the 183 GHz 3(sub 13)-2(sub 20) water line, such as has been observed toward several hot core regions using ground-based telescopes. We predict the (3)P(sub l) - (3)P(sub 2) fine-structure transition of atomic oxygen near 63 micron to be in strong absorption against the continuum for many sources. Our model can also account successfully for recent ISO observations of absorption in rovibrational transitions of water toward the source AFGL 2591.

Doty, Steven D.↗
NASA NTRS1984

Detection of shocked atomic gas in the Kleinmann-Low nebula

The 63 micrometer (3)p(1)-(3)P(2) fine structure line emission of neutral atomic oxygen at the center of the Orion nebula with a resolution of 30" is presented. There are three main emission peaks. One is associated with the region of strongest thermal radio continuum radiation close to the Trapezium cluster, and probably arises at the interface between the HII region and the dense Orion molecular cloud. The other two line emission peaks, associated with the Kleinmann Low nebula, are similar in both distribution and velocity to those of the 2 micrometer S(1) line of molecular hydrogen and of the high velocity wings of rotational CO emission. The OI emission from the KL nebula can be produced in the shocked gas associated with the mass outflows in this region and is an important coolant of the shocked gas.

Werner, M.↗
NASA NTRS1984

Detection of shocked atomic gas in the Kleinmann-Low nebula

The 63 micrometer (3)P(1)-(3)P(2) fine structure line emission of neutral atomic oxygen at the center of the Orion nebula with a resolution of 30'' is presented. There are three main emission peaks. One is associated with the region of strongest thermal radio continuum radiation close to the Trapezium cluster, and probably arises at the interface between the H II region and the dense Orion molecular cloud. The other two line emission peaks, associated with the Kleinmann-Low nebula, are similar in both distribution and velocity to those of the 2 micrometer S(1) line of molecular hydrogen and of the high velocity wings of rotational CO emission. The OI emission from the KL nebula can be produced in the shocked gas associated with the mass outflows in this region and is an important coolant of the shocked gas.

Werner, M. W.↗
NASA NTRS1995

Airborne Astronomy with a 150 microns - 400 microns Heterodyne Spectrometer

This report summarizes work done under NASA Grant NAG2-753 awarded to the University of Colorado. The project goal was to build a far-infrared heterodyne spectrometer for NASA's Kuiper Airborne Observatory, and to use this instrument to observe atomic and molecular spectral lines from the interstellar medium. This goal was successfully achieved. Detections of particular note have been the 370 micron line of neutral atomic carbon, the 158 micron transition of ionized carbon, many of the high-J rotational lines of CO-12 and CO-13 between J=9-8 and J=22-21, the 119 micron and 163 micron rotational lines of OH, the 219 micron ground-state rotational line of H2D(+), and the 63 micron fine structure line of neutral atomic oxygen. All of these lines were observed at spectral resolutions exceeding 1 part in 10(exp 6) thereby allowing accurate line shapes and Doppler velocities to be measured.

Betz, A. L.↗
NASA NTRS1995

Airborne Astronomy with a 150 micron - 400 micron Heterodyne Spectrometer

This report summarizes work done under NASA Grant NAG2-753 awarded to the University of Colorado. The project goal was to build a far-infrared heterodyne spectrometer for NASA's Kuiper Airborne Observatory, and to use this instrument to observe atomic and molecular spectral lines from the interstellar medium. This goal was successfully achieved. Detections of particular note have been the 370 micron line of neutral atomic carbon, the 158 micron transition of ionized carbon, many of the high-J rotational lines of CO-12 and CO-13 between J=9-8 and J=22-21, the 119 micron and 163 micron rotational lines of OH, the 219 micron ground-state rotational line of H2D(+), and the 63 microns fine structure line of neutral atomic oxygen. All of these lines were observed at spectral resolutions exceeding 1 part in 10(exp 6), thereby allowing accurate line shapes and Doppler velocities to be measured.

Betz, A. L.↗
DOE OSTI2026

Gaunt and Breit two-electron contributions to mean-field transformations and fine structure splitting

Materials utilized by novel energy systems are often studied using weakly correlated mean-field theories. However, if these systems incorporate heavy elements, relativistic effects must be included. Therefore, a Kramers unrestricted coupled cluster with singles and doubles excitation formalism within a molecular mean-field exact two-component framework (X2C mmf ) using a four-component Dirac–Hartree–Fock (DHF) reference state is presented. The exact X2C mmf transformed normal-order Hamiltonian incorporates all one-electron and two-electron (2e) contributions from the Coulomb, Gaunt, and Breit operators and is used with the equation of motion method to calculate the excitation energies of the alkali group of elements. Using this framework, the effects of 2e Gaunt and Breit integrals are studied. Results demonstrate growing contributions from these integrals to the generated X2C mmf mean-fields and electronic fine structure calculations with increasing atomic number. Overall, this paper outlines the method, its effect within the X2C mmf approach, and lays the foundation for future theoretical development of relativistic calculations within this framework.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗