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All sourcesNASA NTRSDOE OSTI
NASA NTRS1982

Ultraviolet absorption by highly ionized atoms in the Orion Nebula

The International Ultraviolet Explorer was used to obtain high-resolution, far-UV spectra of theta 1 A, theta 1 C, theta 1 D, and theta 2 A Orionis. The interstellar absorption lines in these spectra are discussed with an emphasis on the high-ionization lines of C IV and Si IV. Theta 2 A Ori has interstellar C IV and Si IV absorption of moderate strength at the velocity found for normal H II region ions. Theta 1 C Ori has very strong interstellar C IV and Si IV absorption at velocities blueshifted by about 25 km/s from that found for the normal H II region ions. The possible origin of the high-ionization lines by three processes is considered: X-ray ionization, collisional ionization, and UV photoionization. It is concluded that the C IV and Si IV ions toward theta 2 A and theta 1 C Ori are likely produced by UV photoionization of surrounding nebular gas. In the case of theta 1 C Ori, the velocity shift of the high-ionization lines may be produced through the acceleration of high-density globules in the core of the nebula by the stellar wind of theta 1 C Ori.

Franco, J.↗
NASA NTRS1982

Changes in interstellar atomic abundances from the galactic plane to the halo

A few, specially selected interstellar absorption lines were measured in the high resolution, far ultraviolet spectra of 200 O and B type stars observed by the International Ultraviolet Explorer (IUE). For lines of sight extending beyond about 500 pc from the galactic plane, the abundance of singly ionized iron atoms increases relative to singly ionized sulfur. However, the relative abundances of singly ionized sulfur, silicon and aluminum do not seem to change appreciably. An explanation for the apparent increase of iron is the partial sputtering of material off the surfaces of dust grains by interstellar shocks. Another possibility might be that the ejecta from type I supernovae enrich the low density medium in the halo with iron.

Jenkins, E. B.↗
NASA NTRS1983

Changes in interstellar atomic abundances from the galactic plane to the halo

A few, specially selected interstellar absorption lines were measured in the high resolution, far ultraviolet spectra of 200 O and B type stars observed by the International Ultraviolet Explorer (IUE). For lines of sight extending beyond about 500 pc from the galactic plane, the abundance of singly ionized iron atoms increases relative to singly ionized sulfur. However, the relative abundances of singly ionized sulfur, silicon and aluminum do not seem to change appreciably. An explanation for the apparent increase of iron is the partial sputtering of material off the surfaces of dust grains by interstellar shocks. Another possibility might be that the ejecta from type I supernovae enrich the low density medium in the halo with iron. Previously announced in STAR as N82-33310

Jenkins, E. B.↗
DOE OSTI2024

Achieving sub-0.5-angstrom–resolution ptychography in an uncorrected electron microscope

Subangstrom resolution has long been limited to aberration-corrected electron microscopy, where it is a powerful tool for understanding the atomic structure and properties of matter. Here, we demonstrate electron ptychography in an uncorrected scanning transmission electron microscope (STEM) with deep subangstrom spatial resolution down to 0.44 angstroms, exceeding the conventional resolution of aberration-corrected tools and rivaling their highest ptychographic resolutions​. Our approach, which we demonstrate on twisted two-dimensional materials in a widely available commercial microscope, far surpasses prior ptychographic resolutions (1 to 5 angstroms) of uncorrected STEMs. We further show how geometric aberrations can create optimized, structured beams for dose-efficient electron ptychography. Our results demonstrate that expensive aberration correctors are no longer required for deep subangstrom resolution.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Crystal Structure of Moganite and Its Anisotropic Atomic Displacement Parameters Determined by Synchrotron X-ray Diffraction and X-ray/Neutron Pair Distribution Function Analyses

The crystal structure of moganite from the Mogán formation on Gran Canaria has been re-investigated using high-resolution synchrotron X-ray diffraction (XRD) and X-ray/neutron pair distribution function (PDF) analyses. Our study for the first time reports the anisotropic atomic displacement parameters (ADPs) of a natural moganite. Rietveld analysis of synchrotron XRD data determined the crystal structure of moganite with the space group I2/a. The refined unit-cell parameters are a = 8.7363(8), b = 4.8688(5), c = 10.7203(9) Å, and β = 90.212(4)°. The ADPs of Si and O in moganite were obtained from X-ray and neutron PDF analyses. The shapes and orientations of the anisotropic ellipsoids determined from X-ray and neutron measurements are similar. The anisotropic ellipsoids for O extend along planes perpendicular to the Si-Si axis of corner-sharing SiO4 tetrahedra, suggesting precession-like movement. Neutron PDF result confirms the occurrence of OH over some of the tetrahedral sites. We postulate that moganite nanomineral is stable with respect to quartz in hypersaline water. The ADPs of moganite show a similar trend as those of quartz determined by single-crystal XRD. In short, the combined methods can provide high-quality structural parameters of moganite nanomineral, including its ADPs and extra OH position at the surface. This approach can be used as an alternative means for solving the structures of crystals that are not large enough for single-crystal XRD measurements, such as fine-grained and nanocrystalline minerals formed in various geological environments.

58 GEOSCIENCES↗
NASA NTRS1992

X-Ray Microanalysis and Electron Energy Loss Spectrometry in the Analytical Electron Microscope: Review and Future Directions

This paper reviews and discusses future directions in analytical electron microscopy for microchemical analysis using X-ray and Electron Energy Loss Spectroscopy (EELS). The technique of X-ray microanalysis, using the ratio method and k(sub AB) factors, is outlined. The X-ray absorption correction is the major barrier to the objective of obtaining I% accuracy and precision in analysis. Spatial resolution and Minimum Detectability Limits (MDL) are considered with present limitations of spatial resolution in the 2 to 3 microns range and of MDL in the 0.1 to 0.2 wt. % range when a Field Emission Gun (FEG) system is used. Future directions of X-ray analysis include improvement in X-ray spatial resolution to the I to 2 microns range and MDL as low as 0.01 wt. %. With these improvements the detection of single atoms in the analysis volume will be possible. Other future improvements include the use of clean room techniques for thin specimen preparation, quantification available at the I% accuracy and precision level with light element analysis quantification available at better than the 10% accuracy and precision level, the incorporation of a compact wavelength dispersive spectrometer to improve X-ray spectral resolution, light element analysis and MDL, and instrument improvements including source stability, on-line probe current measurements, stage stability, and computerized stage control. The paper reviews the EELS technique, recognizing that it has been slow to develop and still remains firmly in research laboratories rather than in applications laboratories. Consideration of microanalysis with core-loss edges is given along with a discussion of the limitations such as specimen thickness. Spatial resolution and MDL are considered, recognizing that single atom detection is already possible. Plasmon loss analysis is discussed as well as fine structure analysis. New techniques for energy-loss imaging are also summarized. Future directions in the EELS technique will be the development of new spectrometers and improvements in thin specimen preparation. The microanalysis technique needs to be simplified and software developed so that the EELS technique approaches the relative simplicity of the X-ray technique. Finally, one can expect major improvements in EELS imaging as data storage and processing improvements occur.

Goldstein, J. I.↗
DOE OSTI2023

Micro‐ and Nanoscale Heterogeneities in Zeolite Beta as Measured by Atom Probe Tomography and Confocal Fluorescence Microscopy

Micro- and nanoscale information on the activating and deactivating coking behaviour of zeolite catalyst materials increases our current understanding of many industrially applied processes, such as the methanol-to-hydrocarbon (MTH) reaction. Atom probe tomography (APT) was used to reveal the link between framework and coke elemental distributions in 3D with sub-nanometre resolution. APT revealed 10–20 nanometre-sized Al-rich regions and short-range ordering (within nanometres) between Al atoms. With confocal fluorescence microscopy, it was found that the morphology of the zeolite crystal as well as the secondary mesoporous structures have a great effect on the microscale coke distribution throughout individual zeolite crystals over time. Additionally, a nanoscale heterogeneous distribution of carbon as residue from the MTH reaction was determined with carbon-rich areas of tens of nanometres within the zeolite crystals. Finally, a short length-scale affinity between C and Al atoms, as revealed by APT, indicates the formation of carbon-containing molecules next to the acidic sites in the zeolite.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Uranium measurements in the field using high-resolution cadmium zinc telluride detectors

A new generation of cadmium zinc telluride (CZT) detectors has become available and is being evaluated by the International Atomic Energy Agency (IAEA) for safeguards verifications in the field. The new CZT detector, model M400, is a room temperature spectrometer manufactured by H3D, Inc. The M400 demonstrates superior energy resolution, effective isotope identification capabilities, and convenient usability features when tested in a controlled laboratory environment. These characteristics define the M400 as a potential platform for IAEA field detection applications, which could become suitable for nuclear material characterization (e.g., enrichment verification) and nuclear safeguards missions. The capabilities of gamma spectrometry codes including Fixed energy, Response function Analysis with Multiple efficiencies (FRAM) from Los Alamos National Laboratory, CZT for Uranium (CZTU) from Lawrence Livermore National Laboratory, and Gamma Detector Response and Analysis Software (GADRAS) from Sandia National Laboratories were adapted for M400 spectra, and the performance of the codes has been validated. This was reported in a prior work. To further validate the performance of the high-energy resolution CZT detector and the isotopic analysis codes, a field measurement campaign consisting of uranium hexafluoride (UF 6 ) cylinder measurements was conducted at a fuel fabrication facility. A total of 34 Type 30B cylinders containing UF6 were measured using three different M400 CZT detectors. Each detector was outfitted with a custom rectangular collimator and shield made out T-Flex®, a tungsten-impregnated polymer. Measurements were performed at three different locations of the cylinder, ensuring that the measurement geometry satisfied the infinite thickness criterion. The spectra from the M400 CZT were analyzed using the code General Enrichment Meter (GEM). For analyzing the gamma-ray spectra from UF 6 cylinder, the GEM code is the appropriate tool since it relies only on the gamma-ray emissions from 235 U and not from other isotopes. Results from the spectral analysis were compared with the known abundance of 235 U in the cylinders, as well as with the International Target Values 2020 (ITV2020). The suitability of the different underlying techniques used by the various codes for UF 6 analysis is discussed. The challenges of measuring UF 6 contained in cylinders and mitigation strategies are highlighted.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2021

Defect-driven selective metal oxidation at atomic scale

Nanoscale materials modified by crystal defects exhibit significantly different behaviours upon chemical reactions such as oxidation, catalysis, lithiation and epitaxial growth. However, unveiling the exact defect-controlled reaction dynamics (e.g. oxidation) at atomic scale remains a challenge for applications. Here, using in situ high-resolution transmission electron microscopy and first-principles calculations, we reveal the dynamics of a general site-selective oxidation behaviour in nanotwinned silver and palladium driven by individual stacking-faults and twin boundaries. The coherent planar defects crossing the surface exhibit the highest oxygen binding energies, leading to preferential nucleation of oxides at these intersections. Planar-fault mediated diffusion of oxygen atoms is shown to catalyse subsequent layer-by-layer inward oxide growth via atomic steps migrating on the oxide-metal interface. These findings provide an atomistic visualization of the complex reaction dynamics controlled by planar defects in metallic nanostructures, which could enable the modification of physiochemical performances in nanomaterials through defect engineering.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Exploring the mobility of Cu in bimetallic nanocrystals to promote atomic-scale transformations under a reactive gas environment

Bimetallic nanocrystals (NCs) often show improved catalytic activities compared to their monometallic counterparts, but to optimize the performance it is crucial to understand how they behave under actual reaction conditions, i.e. in gas environments. Here, in this study, we use powder X-ray diffraction (PXRD), total scattering (TS) with pair distribution function (PDF) analysis and in situ high-resolution transmission electron microscopy (HR-TEM) to provide new insights into the atomic-scale behaviour of NC catalysts under a reactive gas environment. By investigating Au, Cu, Pd, PdCu, AuPd and AuCu NCs, we observe that the properties of bimetallic NCs differ significantly from their monometallic counterparts. While metal oxide phases formed for monometallic Pd and Cu under O 2 -exposure, bimetallic PdCu and AuCu NCs showed loss of metallic Cu in the crystalline phases after exposure to O 2 . However, upon introducing the bimetallic NCs to a reducing atmosphere, the Cu was found to reappear and reincorporate into a crystalline phase, forming the initial bimetallic structures. By combining TS, PDF analysis and in situ HR-TEM, we saw that Cu segregates to the NC surfaces or forms small CuO domains under O 2 -exposure. Our results thus indicate that the Cu mobility promotes segregation and formation of CuO along with the formation of a monometallic phase, which ultimately changes the resulting active surface sites of the nanocatalyst. Understanding the dynamical structure–property relations of nanocatalysts is key to enable rational design of efficient and robust catalysts for controlled catalytic reactions.

36 MATERIALS SCIENCE↗
NASA NTRS2021

Utilizing local phase transformation strengthening for nickel-based superalloys

Almost 75 years of research has been devoted to producing superalloys capable of higher operating temperatures in jet turbine engines, and there is an ongoing need to increase operating temperature further. Here, a new disk Nickel-base superalloy is designed to take advantage of strengthening atomic-scale dynamic complexions. This local phase transformation strengthening provides the alloy with a three times improvement in creep strength over similar disk superalloys and comparable strength to a single crystal blade alloy at 760 °C. Ultra-high-resolution chemical mapping reveals that the improvement in creep strength is a result of atomic-scale η (D024) and χ (D019) formation along superlattice stacking faults. To understand these results, the energy differences between the L12 and competing D024 and D019 stacking fault structures and their dependence on composition are computed by density functional theory. This study can help guide researchers to further optimize local phase transformation strengthening mechanisms for alloy development.

Timothy M. Smith↗
NASA NTRS1993

Detection of boron, cobalt, and other weak interstellar lines toward Zeta Ophiuchi

Numerous weak lines from interstellar atomic species toward Zeta Ophiuchi were observed with the Goddard High-Resolution Spectrograph. Of particular note are the first interstellar detection of cobalt and the detection of boron in this sight line. These measurements provide estimates for the amount of depletion for the two elements. Boron, a volatile, and cobalt, a refractory element, display the depletion pattern found by Savage et al. (1992). The abundance of phosphorus in the H II region associated with the star was obtained from a detection of P III. Additional weak lines from S I, C I, Ni II, and Cu II were detected for the first time; these lines provide the basis for refinements in oscillator strength and column density. Analysis of the neutral sulfur data indicates that the atomic gas is more widely distributed than the molecular material in the main component.

Federman, S. R.↗
DOE OSTI2026

High-Resolution Laser Spectroscopy on the Hyperfine Structure of 255Fm (𝑍=100)

We report on high-resolution laser spectroscopy of 255Fm (𝑇1/2=20 h), one of the heaviest nuclides available from reactor breeding. The hyperfine structures in two different atomic ground-state transitions at 398.4 nm and 398.2 nm were probed by in-source laser spectroscopy at the RISIKO mass separator in Mainz, using the perpendicularly illuminated laser ion source and trap (PI-LIST) high-resolution ion source. Experimental results were combined with hyperfine fields from various atomic ab initio calculations, in particular using multiconfiguration Dirac-Hartree-Fock theory, as implemented in grasp18. In this manner, the nuclear magnetic dipole and electric quadrupole moments were derived to be 𝜇=−0.75⁢(5) 𝜇N and 𝑄s=+5.84⁢(13) eb, respectively. The magnetic moment indicates occupation of the 𝜈⁢7/2⁢[613] Nilsson orbital, while the large quadrupole moment confirms strong, stable prolate deformation consistent with systematics in the heavy actinides. Comparisons with available expectation values from nuclear theory show good agreement, providing a stringent benchmark for the used theoretical models. These results revise earlier data and establish 255Fm as a reference isotope for future high-resolution studies.

Ezold, Julie [ORNL] (ORCID:0000000250550022)↗
DOE OSTI2024

Synthesis, Processing, and Use of Isotopically Enriched Epitaxial Oxide Thin Films

Isotopic engineering has emerged as a key approach to study the nucleation, diffusion, phase transitions, and reactions of materials at an atomic level. It aims to uncover mass transport pathways, kinetics, and operational and failure mechanisms of functional materials and devices. Understanding these phenomena leads to deeper insights into important physical processes, such as the transport of ions in energy conversion and storage devices and the role of active sites and supports during heterogeneous catalytic reactions. Likewise, isotopic engineering is being pursued as a means of modifying functionality to enable future technological applications. In this Account, we summarize our recent work employing isotope labeling (e.g., 18 O 2 and 57 Fe) during thin film synthesis and postgrowth processing to reveal growth mechanisms, defect chemistry, and elemental diffusion under working and extreme conditions. Isotope-resolved analysis techniques with nanometer-scale spatial resolution, such as time-of-flight secondary ion mass spectrometry and atom probe tomography, facilitate the accurate quantification of isotopic placement and concentration in our well-defined heterostructures with precisely positioned, isotope-enriched layers. By measuring the nanometer-scale redistribution between natural abundance and isotopically enriched oxygen layers during the deposition of Fe 2 O 3 and Cr 2 O 3 by molecular beam epitaxy, we identified intermixing processes driven by surface adatoms occurring both at the film growth surface and within the first few layers below the surface. Further insights into synthesis mechanisms were gained by studying the tungsten oxide thin films grown by evaporating WO 3 powder in the presence of background 18 O 2 , revealing minimal incorporation of background oxygen during the film formation process. Thermal and radiation-enhanced diffusion in epitaxial Fe and Cr oxides were precisely tracked using 18 O and 57 Fe tracer layers incorporated into model epitaxial oxide thin films. This approach has allowed us to access thermal diffusion behavior at lower temperatures than previously measured, revealing a potential changeover in diffusion mechanism. Understanding radiation-enhanced diffusion in model oxides that represent the surface layers on the structural components of nuclear reactors informs our understanding of their corrosion behavior under irradiation. Isotopic labeling can also provide unique insights into the surface exchange reactions and defect chemistry of electrocatalysts. For instance, tracking the change in 18 O concentration at the surface of an epitaxial LaNiO 3 thin film after the electrocatalytic oxygen evolution reaction revealed the participation of lattice oxygen, confirming a hypothesis that had been proposed previously. Lastly, we highlight a new direction wherein we perform in situ processing studies utilizing isotopic tracers in conjunction with model epitaxial thin films within the atom probe tomography instrument. Additionally, this Account illustrates the great potential of isotopic engineering to enable fundamental mechanistic insights into physical processes and engineer functional properties in epitaxial films, heterostructures, and superlattices.

36 MATERIALS SCIENCE↗
NASA NTRS1994

Atomic and molecular gas in interstellar cirrus clouds

The dust, atomic gas, and molecular gas content of a sample of 26 of isolated, degree-sized infrared clouds are compared. Half of the clouds have an infrared excess indicating the presence of H2, and 14 contain compact CO-emitting regions. Complete, high angular resolution H I and CO maps of one cloud, G236+39, resolve the transition between atomic and molecular H, as well as the location of CO formation. Assuming the infrared emission traces the total column density, H2 is inferred to be much more widely distributed than the CO. The CO rotational levels are subthermally excited, and the (2 - 1)/(1 - 0) line ratios suggest a density n(H2) approximately 200/cm(exp 3) where CO was detected. A model of H2 formation on grain surfaces balanced by self-shielded photodissociation fits the variation of infrared brightness with H I column density. Assuming a temperature of 80 K, typical of diffuse H2 (Savage et al. 1977), the H2 chemistry requires an average density n(H + 2H2) approximately 50/cm(exp 3). For G236+39, if the distance is 100 pc, the H I and H2 masses are estimated to be 90 and 70 solar mass, respectively. High-resolution H I and infrared maps of a smaller cloud, G249.0+73.7, reveal no evidence for molecular gas, which is likely due to the low total column density through this cloud. These results suggest the H2 and H I content are comparable for some interstellar cirrus clouds with column densities N(H I) greater than 4 x 10(exp 20)/cm(exp 2), even where CO was not detected.

Reach, William T.↗
DOE OSTI2020

Intra- and Intermolecular Self-Assembly of a 20-nm-Wide Supramolecular Hexagonal Grid.

For the past three decades, the coordination-driven self-assembly of three-dimensional structures has undergone rapid progress; however, parallel efforts to create large discrete two-dimensional architectures-as opposed to polymers-have met with limited success. The synthesis of metallo-supramolecular systems with well-defined shapes and sizes in the range of 10-100 nm remains challenging. Here we report the construction of a series of giant supramolecular hexagonal grids, with diameters on the order of 20 nm and molecular weights greater than 65 kDa, through a combination of intra- and intermolecular metal-mediated self-assembly steps. The hexagonal intermediates and the resulting self-assembled grid architectures were imaged at submolecular resolution by scanning tunnelling microscopy. Characterization (including by scanning tunnelling spectroscopy) enabled the unambiguous atomic-scale determination of fourteen hexagonal grid isomers.

Zhang, Zhe↗
NASA NTRS1983

Studies on lasers and laser devices

The goal of this grant was to study lasers, laser devices, and uses of lasers for investigating physical phenomena are studied. The active projects included the development of a tunable, narrowband XUV light source and its application to the spectroscopy of core excited atomic states, and the development of a technique for picosecond time resolution spectroscopy of fast photophysical processes.

Harris, S. E.↗