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At least 379 records · Page 21
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Synthesis and Characterization of Layered Actinide (U, Np, Pu) Oxide and Hydroxide Phases

Systematic structural comparisons across the early actinides remain limited by the scarcity of well-defined transuranic layered oxide and oxyhydroxide phases. Here, we report the synthesis and single-crystal characterization of new layered actinide compounds spanning U, Np, and Pu obtained under mild hydrothermal conditions in concentrated alkali hydroxide media. These include hydrated oxides α-Cs 2 U 2 O 7 •0.5H 2 O and Rb 2 An 2 O 7 •0.5H 2 O (An = Np, Pu), oxy-hydroxides Rb 6 [(AnO 2 ) 6 O 8 (OH) 2 ]•xH 2 O x = 0, 0.5 (An = U, Np) and Rb 4 [(UO 2 ) 5 O 6 (OH) 2 ]•2H 2 O, as well as nitrate-intercalated compounds Cs 6 [(AnO 2 ) 3 O 4 (OH) 2 ](NO 3 ) 2 (An = Np, Pu). Single-crystal X-ray diffraction studies reveal extended two-dimensional architectures constructed from edge- and vertex-sharing actinyl polyhedra, with systematic evolution in equatorial coordination, hydration, and anionic sheet topology across the U–Np–Pu series. Incorporation of nitrate anions within the interlayer region of Cs 6 [(AnO 2 ) 3 O 4 (OH) 2 ](NO 3 ) 2 establishes a previously unobserved structural motif in layered transuranic oxyhydroxides, demonstrating an additional pathway for anion-mediated framework stabilization. Correlation of crystallographic metrics with single-crystal Raman spectroscopy provides new vibrational benchmarks linking differences in An═O yl bond lengths to the equatorial coordination and the interstitial cations. These findings expand the structural hierarchy of layered actinide materials and address clarifying periodic trends governing topology, bonding, and vibrational signatures in high-valent 5ƒ oxide systems.

actinides↗
DOE OSTI2024

Cu(II) Stability and UV-Induced Electron Transfer in a Metal–Organic Hybrid: An EPR, DFT, and Crystallographic Characterization of Copper-Doped Zinc Creatininium Sulfate

Single-crystal X-ray diffraction and electron paramagnetic resonance (EPR) spectroscopic experiments, complemented by quantum chemical DFT calculations, were carried out on the copper-doped metal–organic hybrid and Tutton salt analogue zinc creatininium sulfate to determine its crystal structure, to characterize the electronic structure of the doped Cu(II) binding site, and to propose a pathway for an excited-state, proton-coupled electron transfer (PCET) process in UV-exposed crystals. The crystal structure is isomorphous to that of cadmium creatininium sulfate, which has the transition ion, not in direct coordination with the creatinine, but forming a hexahydrate complex, which is bridged to a creatininium through an intervening sulfate ion. The EPR g (2.446, 2.112, 2.082) and copper hyperfine (A Cu : -327, -59.6, 10.8 MHz) tensor parameters are consistent with doped copper replacing host zinc in the metal–hexahydrate complex. These parameters are similar to those observed for copper hexahydrate in doped Tutton salt systems at low temperature, where the unpaired electron occupies mainly the copper 3d x 2 –y 2 orbital. At room temperature in the Tutton systems, vibration couplings stemming from a dynamic Jahn–Teller effect cause tensor averaging which results in a reduction in their maximum g-tensor and hyperfine tensor values. However, like for the doped isomorphous Cd creatinine crystal, the Cu(II) EPR exhibits little, or no room temperature averaging compared to its low temperature pattern. Samples exposed to 254 nm UV light generate a carbon-centered free radical species, characterized by an isotropic g-tensor (g = 2.0029) and an alpha-proton hyperfine coupling (-24 -14 +4 G). These parameters identify it as a creatinine radical cation formed by the oxidative release of one of its C2 methylene hydrogens. DFT calculations confirm the unpaired electronic structures of both the Cu(II) site and free radical. The growth in radical concentration with an increase in the UV exposure time coincides with a decrease in the copper EPR signal, indicating a coupled light-induced oxidation reduction process. A comparison of the crystal structure with the EPR parameters and DFT results provides evidence for a UV-induced PCET.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Ba 1−x Sr x FeO 3−δ as an improved oxygen storage material for chemical looping air separation: a computational and experimental study

Chemical looping air separation (CLAS) is a promising technology to generate oxygen-rich gas streams to enable efficient carbon dioxide capture during fossil fuel combustion or gasification. CLAS relies on the capture and release of oxygen from the atmosphere using the redox properties of an oxygen-selective solid oxide carrier. This study investigates the redox characteristics of Ba 1−x Sr x FeO 3−δ (0.0 ≤ x ≤ 0.417, 0.0 ≤ δ ≤ 0.5) using a combination of density functional theory (DFT) calculations and experimental verification using X-ray diffraction, thermogravimetric analysis, and oxygen-temperature-programmed desorption. The DFT computed energies of the Ba 1−x Sr x FeO 3−δ perovskites reveal a composition-dependent transition from hexagonal to cubic phases as the Sr-concentration or oxygen vacancy concentration increases. Oxygen vacancy formation energies of the cubic perovskites are found to be lower than those of their hexagonal counterparts. A low oxygen diffusion barrier of ∼1 eV combined with the thermodynamic preference of Ba 1−x Sr x FeO 3−δ compositions that form in a cubic phase suggests them as promising candidates for oxygen storage applications. The experimental results corroborate this finding by identifying Ba 0.75 Sr 0.25 FeO 3−δ in the cubic phase as an optimal composition offering low-temperature oxygen storage capacities comparable to that of the state-of-the-art Sr 0.75 Ca 0.25 FeO 3−δ perovskite oxygen storage material at 325 °C and 350 °C.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Structure–property relations of binary ferrite melts

Molten ferrite systems are used in the smelting and refining processes in steelmaking, to reduce the loss of metals in slags and to accelerate reaction rates. Here, high-energy x-ray diffraction experiments have been performed on aerodynamically levitated molten spheres of 43BaO–57FeO X and 43SrO–57FeO X at 1873 K using laser beam heating. The composition was varied within the range of x = 1–1.5 by changing the oxygen partial pressure of the levitation gas. The corresponding x-ray pair distribution functions have been interpreted using empirical potential structure refinement (EPSR) modeling. In oxygen-rich melts (x = 1.5), our EPSR models indicate very similar structures for the different alkaline-earth liquids, with both the Ba–O and Sr–O coordination numbers to be ∼8.4 and the total Fe–O coordination numbers ∼5.7. However, our models show that in reducing environments, the Fe 3+ and Fe 2+ ions exhibit very different behaviors in the Ba- and Sr-ferrite liquids. In the Ba-ferrite melt, the Fe 3+ –O coordination number decreases from 5.7 (at x = 1.5) to 5.2 (at x = 1.07), whereas Fe 2+ –O remains constant at ∼5.0 across the same compositional range. In the Sr melts, both the Fe 2+ –O and Fe 3+ –O coordination numbers rise from ∼5.7 (at x = 1.5) to 6.3 (at x = 1.07). All models show the structures to be heterogeneous with intertwined nanometer sized clusters or channels of Ba/Sr–O and Fe–O polyhedra that grow as oxygen content is reduced. Changes in the viscosity and electrical properties are interpreted in terms of the number of bridging and non-bridging oxygens associated with FeO 4 tetrahedra and concentration of charge carriers, respectively.

Benmore, Chris J. [Argonne National Laboratory (AN↗
DOE OSTI2025

Sputtered ferroelectric aluminum scandium boron nitride (Al 1−x−y B x Sc y N)/ n -GaN heterostructures

This work demonstrates ferroelectric switching in magnetron sputtered Al 1−x−y B x Sc y N/ n -GaN heterostructures. Using high power impulse magnetron sputtering, a silicon doped n -GaN bottom electrode with an electron concentration of 6.0 × 10 19 cm −3 is grown on c-plane sapphire. Al 1−x−y B x Sc y N films are prepared on the GaN surface with Al:B:Sc ratios that produce tensile, lattice matched, or compressive epitaxial strains. X-ray diffraction shows that lattice matched and compressively strained Al 1−x−y B x Sc y N compositions are pseudomorphic, while partial relaxation is observed for tensilely strained Al 1−x−y B x Sc y N/ n -GaN heterostructures. Electrically, the Al 1−x−y B x Sc y N/ n -GaN stacks show robust hysteresis; the P–E loops are fully saturated with both lattice matched and compressively strained Al 1−x−y B x Sc y N compositions exhibiting remanent polarization values of 135 μC/cm 2 . For comparison, Al 1−x−y B x Sc y N films are also prepared on metal organic chemical vapor deposition and single crystal GaN substrates to extend strain and morphology trends to more common substrate types. This report validates that sputter deposition is a feasible technique for fabricating strain-tunable ferroelectric III–N heterostructures with high crystalline fidelity and smooth surface morphologies.

42 ENGINEERING↗
DOE OSTI2026

First use of an InSb crystal for x-ray imaging spectroscopy of highly ionized tungsten in the Wendelstein 7-X stellarator

Advances in time and space resolved measurements of highly charged states of tungsten (W) through x-ray imaging spectroscopy have enabled investigation of impurity transport in the Wendelstein 7-X (W7-X) stellarator. The high-resolution x-ray imaging spectrometer (HR-XIS) system on W7-X utilizes the Bragg diffraction properties of a set of multiple crystals to measure a range of impurity emission lines within sections of the 1–7 Å wavelength range, including transitions of W. A new indium–antimonide crystal has been installed on the HR-XIS system to allow viewing of the 5.5–6.2 Å region focusing on emissions of W. Consequently, many bright W emission lines from W 40+ to W 47+ were observed in this wavelength range, both in plasmas with injected W and in those with only intrinsic W impurity sources, showing the high sensitivity of the diagnostic. Three W 46+ emissions correspond in wavelength and intensity with calculated photon emissivity coefficients and can be exploited for W transport and concentration applications in plasmas with T e ≳ 2.1 keV. Here, an estimate of the core W density behavior in two separate turbulence-reduced ‘high-performance’ (HP) discharges on W7-X is done using the 5.6893 Å W 46+ line. The n W behavior in HP scenarios can be explained by previous experimental results and neoclassical predictions.

XICS↗
NASA NTRS1964

On the x-ray emission in the aurora zones

The X-radiation, occurring in the aurora zone, was first revealed in the summer of 1952 [1,2] rockets above 50 km. This radiation is mainly concentrated between the 62 and 77° geomagnetic latitude, with a maximum near 67.5°. It is generated at fast electron collisions with upper atmosphere particles.

PLANET↗
NASA NTRS1973

Hard cosmic X-ray sources.

A review of the observational status of X-ray sources detected in the 20 to 500 keV range is presented. Of the approximately 115 sources listed in the March 1972 edition of the UHURU 2-6 keV sky survey catalog, about 15 sources have been studied in hard X rays. Most of the data have been obtained from balloons, although the OSO-3, and more recently the OSO-7, have contributed. With the exception of CEN A, the SMC, and possibly M-87, all the sources detected at higher energies are galactic and heavily concentrated in the galactic plane. The Crab Nebula has been measured to about 500 keV in continuous emission and a component at the 33-msec pulsar period comprising about 20% of the total emission has been detected to 10 MeV. Objects such as SCO-1 and CYG-2 are characterized by an exponential spectrum, which varies over a 10-min time scale about a factor of two, and a flatter spectrum extending to above 40 keV which exhibits independent variability.

Peterson, L. E.↗
NASA NTRS1975

Recent perspectives in solar physics - Elemental composition, coronal structure and magnetic fields, solar activity

Elemental abundances in the solar corona are studied. Abundances in the corona, solar wind and solar cosmic rays are compared to those in the photosphere. The variation in silicon and iron abundance in the solar wind as compared to helium is studied. The coronal small and large scale structure is investigated, emphasizing magnetic field activity and examining cosmic ray generation mechanisms. The corona is observed in the X-ray and EUV regions. The nature of coronal transients is discussed with emphasis on solar-wind modulation of galactic cosmic rays. A schematic plan view of the interplanetary magnetic field during sunspot minimum is given showing the presence of magnetic bubbles and their concentration in the region around 4-5 AU by a fast solar wind stream.

Newkirk, G., Jr.↗
NASA NTRS1978

Alinement tool for X-ray image intensifiers

Gage consists of upper plate and lower plate connected by aluminum post marked with metric scale. Upper plate is identical to calibration plate except for post flange. Lower plate is made of aluminum and is grooved for x-y coordinates and pattern of concentric rings that aid in recognition and measurement of nonlinearity. X-y coordinates on upper and lower plates match exactly. Gage indicates amount and direction of skew in images.

Rasmussen, D.↗
NASA NTRS1977

Orbital chemistry - Lunar surface analysis from the X-ray and gamma ray remote sensing experiments

The X-ray and gamma-ray lunar surface remote sensing experiments conducted by the Apollo 15 and 16 are discussed. The data indicate mare basins that are extensively basaltic and highlands of aluminum-rich anorthositic-type feldspar. An east-west asymmetry involving higher Al/Si ratios toward the east is noted; high concentrations of a KREEP-type component along the Imbrium-Procellarum edges and throughout the basin are also observed. Lunar K/Th ratios, lowest in areas of the Imbrium and higher in the surrounding mare and highlands, may lend support to the picture of the moon as a high-temperature condensate.

Adler, I.↗
NASA NTRS1977

Imaging of lunar surface chemistry from orbital X-ray data

Color images of the lunar surface from 20 deg W to 120 deg E were prepared which map the variations in the distribution of Al, Mg, and Si as expressed by the ratios of the Al/Si and the Mg/Al fluorescent X-ray intensities. Through the use of image enhancement techniques developed for the La Jolla Consortium on remote sensing of the moon, detailed information previously unobserved has been made available. The frequency distribution of the Apollo 15 and 16 intensity ratios for individual 0.25 x 0.25 deg surface units is clearly bimodal, peaking at 0.81 for mare material and 1.12 for nearside highland material, which values correspond to concentration ratios of 0.39 and 0.54, respectively, for Al/Si.

Bielefeld, M. J.↗
NASA NTRS1980

Observation of the core of the Perseus cluster with the Einstein solid state spectrometer: Cooling gas and elemental abundances

Solid State Spectrometer observations of the core of the Perseus cluster have resulted in the detection of X-ray emission lines due to Si, S, and Fe. Analysis of the spectrum indicates that the X-ray emission has at least two characteristic temperatures. This is interpreted in the framework of radiative accretion in the core of the cluster. The derived parameters are a cooling time tc less than 2 x 109 yrs for the low temperature gas, a mass accretion rate of approximately 300 Mo/yr and a characteristic size of 10 to 20 Kpc for the cool gas. The Fe abundance in the core, approximately 0.4, is similar to the Fe abundance averaged over the whole cluster indicating that Fe emission is not strongly concentrated about NGC 1275. The Si and S abundances are consistent with solar values.

Mushotzky, R. F.↗
NASA NTRS1981

Observation of the core of the Perseus cluster with the Einstein solid state spectrometer - Cooling gas and elemental abundances

Solid State Spectrometer observations of the core of the Perseus cluster have resulted in the detection of X-ray emission lines due to Si, S, and Fe. Analysis of the spectrum indicates that the X-ray emission has at least two characteristic temperatures. This is interpreted in the framework of radiative accretion in the core of the cluster. The derived parameters are a cooling time less than or approximately equal to 2 x 10 to the ninth years for the low-temperature gas, a mass accretion rate of approximately 300 solar masses per year, and a characteristic size of 10-20 kpc for the cool gas. The Fe abundance in the core (approximately 0.4) is similar to the Fe abundance averaged over the whole cluster, indicating that Fe emission is not strongly concentrated about NGC 1275. The Si and S abundances are consistent with solar values.

Mushotzky, R. F.↗
NASA NTRS1981

Discovery of X-ray emission lines from the RS CVn binary sigma CrB

X-ray observations of the RS CVn binary sigma CrB were carried out with a solid state spectrometer on board the Einstein Observatory in 1979. X-ray emission lines due to Mg XI, Si XIII, S XV and a blend of L-transition lines due to Fe XVII and Fe XVIII were detected in the sigma CrB spectrum. The observed X-ray spectrum is described by a two-temperature coronal X-ray emission model: the dominant low temperature component originates in a plasma at a temperature of 5.9 + or 0.5 x 10 to the 6th K; the weaker higher temperature arises from a plasma of not less than 35 x 10 to the 6th K. Intensity variations over a period of a few hours are also recorded and thought to be due to a variation in the number of loops concentrated around active regions on the star surface. Implications of the results are discussed in terms of the constant-pressure coronal loop model (Rosner, Tucker, Vaiana, 1978).

Agrawal, P. C.↗
NASA NTRS1983

HEAO A-2 soft X-ray source catalog

The HEAO A-2 low energy X-ray detectors have surveyed over 95% of the sky in the spectral bands 0.18-0.44 and 0.44-2.8 keV, down to a typical limiting sensitivity of 1 x 10 to the -11th and 3 x 10 to the -11th ergs per sq cm per sec in each band, respectively. Using a significance criterion of 6 sigma for existence, 114 sources are cataloged, of which 54 were previously undiscovered and 32 remain unidentified. The catalog contains a listing of all counterpart identifications and a cross-reference to all HEAO 1 A-2 low energy detector team publications on the catalog sources complete through the end of 1981. Supplementary material allows the estimation of spectral parameters for the spectral models from the observed intensities. Simple graphs allow the extraction of energy fluxes at the earth, both with and without the effects of interstellar absorption. The angular distribution of the cataloged sources in the 0.44-2.8 keV band is concentrated toward the galactic plane and resembles that seen at higher energy. The distribution in the 0.18-0.44 keV band is more uniform and contains many more newly discovered and unidentified sources.

Nugent, J. J.↗
NASA NTRS1983

The centre of the Galaxy

X-ray, gamma-ray and IR observations of the Galaxy's nucleus show that it contains the densest concentration of stars in the Galaxy, as well as a quantity of ionized gas and warm dust, which is clumped into a small number of rapidly expanding individual clouds whose velocities approach + or - 300 km/sec. The detection of electron-positron anihilation radiation, and a peculiar radio point source very close to the galactic center, add to the belief that the nucleus may contain some unusual object, such as a black hole, which is responsible for the cloud velocities and dust-heating radiation observed. Attention is given to IR intensity contours of the region, as well as a review of the observational evidence for the presence of a black hole. It is noted that a massive black hole fails to account for the unusual ionizing radiation field detected.

Townes, C. H.↗
NASA NTRS1983

The mass of Tycho's supernova remnant as determined from a high-resolution X-ray map

High resolution Einstein Observatory X ray images of Tycho's supernova remnant (SNR) are discussed. The object has features of a shock heated shell in the interstellar medium, accompanied by an inner shell with clumped ejecta. The measurements were made for 22 hr on Feb. 8, 1979, revealing a circular SNR, a thin emission shelf at the outer edge of the remnant, no emission in the central object, and most emissions concentrated in small, clumpy objects within a spherical shell. Three components of the X ray emission were identified, and calculations of the swept-up mass, the diffuse component of the ejecta shell, and the clumpy ejecta are reported to be 2.2, 1.2, and 0.7 solar mass, respectively. The SNR is concluded to be at an evolutionary stage between uniform expansion and adiabatic changes.

Seward, F.↗