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At least 1,567 records · Page 87
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

An automated cluster surface scanning method for exploring reaction paths on metal-cluster surfaces

Metal-cluster surfaces present a wide variety of unique coordination environments. This complexity makes it difficult to manually probe the surface reactivity of such clusters. Here, we present a simple and automated method to systematically discover reaction pathways on cluster surfaces, based on the automated cluster surface scanning (ACSS) technique for mapping out potential energy surfaces. We showcase our method on 55-atom icosahedral Cu and Ag clusters, where we determine the activation energies of four elementary steps common in heterogeneous catalysis – hydrogen recombination (H* + H* → H 2 * + *), oxygen recombination (O* + O* → O 2 * + *), water formation (OH* + H* → H 2 O* + *), and CO oxidation (CO* + O* → CO 2 * + *) – with density functional theory calculations (DFT-PBE + D3). We show that the ACSS method requires significantly less human effort than the established manually performed climbing-image nudged elastic band (MP + CI-NEB) technique and locates transition states with comparable accuracy (root-mean-squared error of 0.10 eV) and similar computational cost. Rigorous sampling of the potential energy surface with the ACSS method allows one to locate all lowest-energy reaction pathways obtained via the MP+CI-NEB approach, as well as alternative pathways that one may have missed with the MP+CI-NEB approach due to the many possible pathways available on these clusters. The accuracy and efficiency afforded by the ACSS method could enable high-throughput exploration of the diverse reactivity of metal clusters.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Effect of Ar ion-beam-assistance and substrate temperature on physical properties of Al-doped ZnO thin films deposited by RF magnetron sputtering

Highlights: • AZO and IAZO (303–473 K) films were grown by RF magnetron sputtering technique. • Ar ion-beam converts its kinetic energy as diffusion energy to the deposited atoms. • Structural evolution relies on diffusion energy imparted to the deposited atoms. • Surface texture densify under the aid of ion-beam and substrate temperature. - Abstract: In this study, pronounced effects of ion-beam-assistance and substrate temperature were revealed by exploring the physical properties of Al-doped ZnO thin films deposited by the RF magnetron sputtering technique. Herein, two measurable parameters, ion-beam discharge current (0.1 A) and substrate temperature (303–473 K) were adopted to regulate the structural changes in Al-doped ZnO films. Specifically, progressive structural changes were achieved based on the addition of Ar ion-beam during the film growth. From XRD analysis, we observed significant structural changes that provided an improvement in the film growth towards c-axis (002) plane. In addition, FESEM and AFM analyses demonstrated excellent surface features with the assisted Ar ion-beam. As a result of this process, we effectively modulated the binding energy of Zn 2p level. Finally, the structural investigation accurately demonstrated that the dependence of assisted ion-beam and substrate temperature linearly related to the superior visible transmittance and reduced band gap.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Electrical conductivity in Langmuir-Blodgett films of n-alkyl cyanobiphenyls using current sensing atomic force microscope

We report our studies on the nanoscale electrical conductivity in monolayers of n-alkyl cyanobiphenyl materials deposited on solid surface. Initially, the 8CB, 9CB, and 10CB monolayer films were prepared by the Langmuir technique at air-water interface and characterized by surface manometry and Brewster angle microscopy. The monolayer films were transferred on to solid substrates by the Langmuir-Blodgett (L-B) technique. The 8CB, 9CB, and 10CB monolayer L-B films were deposited on freshly cleaved mica and studied by atomic force microscope (AFM), thereby measuring the film thickness as ∼1.5 nm. The electrical conductivity measurements were carried out on 9CB and 10CB monolayer L-B films deposited onto highly ordered pyrolytic graphite using current sensing AFM. The nanoscale current-voltage (I-V) measurements show a non-linear variation. The nature of the curve indicates electron tunneling to be the mechanism for electrical conduction. Furthermore, analysis of the I-V curve reveals a transition in the electron conduction mechanism from direct tunneling to injection tunneling. From the transition voltage, we have estimated the values of barrier height for 9CB and 10CB to be 0.71 eV and 0.37 eV, respectively. For both 9CB and 10CB, the effective mass of electron was calculated to be 0.021 m{sub e} and 0.065 m{sub e}, respectively. These parameters are important in the design of molecular electronic devices.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Electronic energy loss and ion velocity correlation effects in track production in swift-ion-irradiated LiNbO3: A quantitative assessment between structural damage morphology and energy deposition

The primary motivation for studying how irradiation modifies the structures and properties of solid materials involves the understanding of undesirable phenomena, including irradiation-induced degradation of components in nuclear reactors and space exploration, and beneficial applications, including material performance tailoring through ion beam modification and defect engineering. In this work, the formation mechanism of latent tracks with different damage morphologies in LiNbO 3 crystals under 0.09–6.17 MeV/u ion irradiation with an electronic energy loss from 2.6–13.2 keV/nm is analyzed by experimental characterizations and numerical calculations. Irradiation-induced damage is preliminarily evaluated via the prism coupling technique to analyze the correlation between the dark-mode spectra and energy loss profiles of irradiated regions. Under the irradiation conditions of different ion velocities and electronic energy losses, different damage morphologies, from individual spherical defects to discontinuous and continuous tracks, are experimentally characterized. During ion penetration process, the ion velocity determines the spatiotemporal distribution of deposited irradiation energy induced by electronic energy loss, meaning that the two essential factors including electronic energy loss and ion velocity co-affect the track damage. The inelastic thermal spike model is used to numerically calculate the spatiotemporal evolutions of energy deposition and the corresponding atomic temperature under different irradiation conditions, and a quantitative relationship is proposed by comparison with corresponding experimentally observed track damage morphologies. Additionally, the obtained quantitative relationship between irradiation conditions and track damage provides deep insight and guidance for understanding the damage behavior of crystal materials in extreme radiation environments and selecting irradiation parameters, including ion species and energies, for ion beam technique application in atomic-level defect manipulation, material modification, and micro/nanofabrication.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Radical Treatment of Haloacetonitriles in Aqueous Systems: A Kinetic Study

Haloacetonitriles (HANs) are important drinking water disinfection byproducts formed through the chlorination and chloramination of amino acids. Although HAN concentrations in treated water are usually lower than trihalomethanes, they are still of major concern due to their higher cyto- and genotoxicity. HANs undergo chemical transformations by hydrolysis on the hour to week time scales; however, for possible direct water reuse situations, their active removal using advanced oxidation/reduction processes (AO/RPs) may be required. We report here our systematic kinetic study of the four major AO/RP radiolysis species, oxidizing hydroxyl (·OH) and sulfate (SO 4 −· ) radicals and reducing hydrated electron (e aq − ) and hydrogen atoms (H · ) with five HANs (mono-, di-, and trichloroacetonitriles and mono- and dibromoacetonitriles) in water measured using electron pulse radiolysis techniques. At ambient temperatures and pH 1−7, significant reactivity was found for e aq − ( k = (1−5) × 10 10 M −1 s −1 ) and H · atoms ( k = (1 − 40 × 10 7 M −1 s −1 ), but only minimal oxidation by ·OH ( k = (0.6−10) × 10 7 M −1 s −1 ) and SO 4 −· ( k = (0.2−4) × 10 6 M −1 s −1 ) occurred. These data suggest that the large-scale AO/RP treatment of these contaminants will be effective for deaerated reducing systems, where the reductive electron-induced degradation of HANs will occur.

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

Viability of Acoustic Techniques for Density and Mass Flow in Enrichment Plants

A key enabling capability for enrichment plant safeguards approaches being considered by the International Atomic Energy Agency (IAEA) is high-accuracy, non-invasive, unattended measurement of UF 6 gas density and mass flow rate. The Office of Defense Nuclear Nonproliferation is funding this project to evaluate the viability of acoustic techniques for measuring density and mass flow rate of UF 6 gas in scenarios typical of gaseous centrifuge enrichment plants, with the goal of achieving better than 1% measurements. This report is a review of the progress in the first five months of the project. Initial results are encouraging: Air is a suitable surrogate gas for UF 6 for the initial research effort; Measurable acoustic energy transferred through the air from the transmitting to the receiving transducer for equivalent UF 6 pressures of 10 Torr; There is a monotonic relationship between air pressure and acoustic energy transferred through the air for equivalent UF 6 pressures down to 10 Torr; The acoustic energy transferred through the air is observable above the acoustic energy transferred through the pipe wall. While there is considerable research left to determine the viability of using acoustic techniques to noninvasively measure the gas flow for gaseous centrifuge enrichment plants, these initial results are very encouraging and warrant the continued research effort.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2013

An atom trap trace analysis system for measuring krypton contamination in xenon dark matter detectors

We have developed an atom trap trace analysis (ATTA) system to measure Kr in Xe at the part per trillion (ppt) level, a prerequisite for the sensitivity achievable with liquid xenon dark matter detectors beyond the current generation. Since Ar and Kr have similar laser cooling wavelengths, the apparatus has been tested with Ar to avoid contamination prior to measuring Xe samples. A radio-frequency plasma discharge generates a beam of metastable atoms which is optically collimated, slowed, and trapped using standard magneto-optical techniques. Based on the measured overall system efficiency of 1.2 × 10{sup −8} (detection mode), we expect the ATTA system to reach the design goal sensitivity to ppt concentrations of Kr in Xe in <2 h.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2016

Tune-out wavelengths for helium atom in plasma environments

We investigate the effect of plasma screening on the tune-out wavelengths for helium atom using correlated exponential wave function within the framework of Debye shielding approach. The pseudostate summation technique has been used to calculate the dynamic dipole polarizability for the states (2 {sup 1}S, 3 {sup 1}S, 2 {sup 3}S, 3 {sup 3}S) of helium embedded in plasma environments. In a free-atomic system, our calculated results are in agreement with available theoretical and experimental predictions. The tune-out wavelengths show interesting behavior as functions of screening parameter.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS1988

Surface compositional and structural aspects of Martian samples

There are many excellent reasons to examine the surface composition of a wide range of Martian samples. The existing spectral data indicate that many dust and soil particles have a thin Fe(+3) layer with a typical particle size in the 10 micrometer to 400 micrometer range. In view of the high CO2 content of the atmosphere, one might expect that surface carbonates should be present. In addition to chemisorbed material there will probably exist physisorbed atmospheric components of the atmosphere including oxygen, nitrogen and water vapor. The latter could possibly give rise to some hydrated minerals. Using ultra-high-vacuum/mass spectrographic techniques it should be possible to detect physisorbed and moderately strong chemisorbed species on the particle surfaces with a temperature programmed degassing procedure. In some instances such an approach is capable of helping distinguish between volcanic and impact generated materials by detecting the presence of fumerolic gases. Such gases typically condense on the exterior of the ejected particles. Additionally surface atomic and chemical compositions should be examined by a combination of modern surface analytical techniques. The combination we currently have in Buffalo at SUNY would appear to be one of the best available including ESCA (150 micrometer spot capability) Auger (SAM) with 300 A focussing for surface compositional surveys, SIMS for high sensitivity trace element detection and ISS for immediate surface layer analysis.

Cadenhead, D. A.↗
DOE OSTI2017

DE-NE0000724 - Research Performance Final Report - Investigation of Thermal Aging Effects on the Evolution of Microstructure and Mechanical Properties of Cast Duplex Stainless Steels

This report details the research activities carried out under DOE-NEUP award number DE-NE0000724 concerning the evolution of structural and mechanical properties during thermal aging of CF–3 and CF–8 cast duplex stainless steels (CDSS). The overall objective of this project was to use state-of-the-art characterization techniques to elucidate trends and phenomena in the mechanical and structural evolution of cast duplex stainless steels (CDSS) during thermal aging. These steels are commonly used as structural materials in commercial light water nuclear power plants, undergoing aging for decades in operation as cooling water pipes, pump casings, valve bodies, etc. During extended exposure to these conditions, CDSS are known to undergo a change in mechanical properties resulting in a loss of ductility, i.e. embrittlement. While it is generally accepted that structural changes within the ferrite phase, such as decomposition into iron (Fe)-rich and chromium (Cr)-rich domains, lead to the bulk embrittlement of the steels, many questions remain as to the mechanisms of embrittlement at multiple length scales. This work is intended to shed insight into the atomic level composition changes, associated kinetic mechanisms, and effects of changing phase structure on micro- and nano-scale deformation that lead to loss of impact toughness and tensile ductility in these steels. In general, this project provides a route to answer some of these major questions using techniques such as 3-dimensional (3-D) atom probe tomography (APT) and real-microstructure finite element method (FEM) modeling, which were not readily available when these steels were originally selected for service in light water reactors. Mechanical properties evaluated by Charpy V-notch impact testing (CVN), tensile testing, and microhardness and nanohardness measurements were obtained for each condition and compared with the initial baseline properties to view trends in deformation behavior during aging. Concurrent analysis of the microstructure and nanostructure by atom probe tomography (APT) and transmission electron microscopy (TEM) provide mechanistic insight into the kinetic and mechanical behavior occurring on the nano-scale. The presence and morphology of the ferrite, austenite, and carbide phases have been characterized, and formation of new phases during aging, including spinodal decomposition products (α- and α'-ferrite) and G-phase, have been observed. The mechanical and structural characterization have been used to create accurate FEM models based on the real micro- and nano-structures of the systems. These models provide new insight into the local deformation behavior of these steels and the effects of each individual phase (including ferrite, austenite, carbides, and spinodal decomposition products) on the evolving bulk mechanical behavior of the system. The project was divided into three major tasks: 1. Initial Microstructure and Mechanical Property Survey and Initiate Heat Treatment; 2. Microstructural Characterization and Mechanical Property Testing During Aging; and 3. Microstructure-based Finite Element Modeling. Each of these tasks was successfully executed, resulting in reliable data and analysis that add to the overall body of work on the CDSS materials. Baseline properties and aging trends in mechanical data confirm prior observations and add new insights into the mechanical behavior of the steels. Structural characterization on multiple length scales provides new information on phase changes occurring during aging and sheds light on the kinetic processes occurring at the atomic scale. Furthermore, a combination of mechanical testing and microstructural characterization techniques was utilized to design FEM models of local deformation behavior of the ferrite and austenite phases, providing valuable new information regarding the effects of each of the microstructural components on the hardening and embrittlement processes. The data and analysis presented in this report and the publication associated with this project (§V) increase the understanding of aging and deformation in CF–3 and CF–8 steels. These results provide valuable information that can be utilized to aid in making informed decisions regarding the ongoing use of these steels in commercial nuclear infrastructure.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2014

Structure and vibrations of different charge Ge impurity in α-quartz

Atomic structure and localized vibrations of α‐SiO{sub 2}:Ge are studied using computer modeling techniques. The simulation was carried out by the lattice dynamics calculation of the local density of vibrational states. Local structures parameters are calculated, localized symmetrized vibrations frequency caused by Ge impurity in different charge states are defined. The movements of atoms located near Ge impurity are analyzed and their contribution into localized vibrations of different type is evaluated.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1980

Accuracy of trace element determinations in alternate fuels

A review of the techniques used at Lewis Research Center (LeRC) in trace metals analysis is presented, including the results of Atomic Absorption Spectrometry and DC Arc Emission Spectrometry of blank levels and recovery experiments for several metals. The design of an Interlaboratory Study conducted by LeRC is presented. Several factors were investigated, including: laboratory, analytical technique, fuel type, concentration, and ashing additive. Conclusions drawn from the statistical analysis will help direct research efforts toward those areas most responsible for the poor interlaboratory analytical results.

Greenbauer-Seng, L. A.↗
DOE OSTI2020

An Atomic-Scale Understanding of UO 2 Surface Evolution during Anoxic Dissolution

Our present understanding of surface dissolution of nuclear fuels such as uranium dioxide (UO 2 ) is limited by the use of non-local characterization techniques. In this paper, we discuss the use of state-of-the-art scanning transmission electron microscopy (STEM) to reveal atomic–scale changes occurring to UO 2 thin films subjected to anoxic dissolution in deionised water. No amorphisation of the UO 2 film surface during dissolution is observed, and dissolution occurs preferentially at surface reactive sites that present as surface pits which increase in size as the dissolution proceeds. Using a combination of STEM imaging modes, energy-dispersive X-ray spectroscopy (STEM-EDS), and electron energy loss spectroscopy (STEM-EELS), we investigate structural defects and oxygen passivation of the surface that originates from the filling of the octahedral interstitial site in the centre of the unit cells and its associated lattice contraction. Taken together, our results reveal complex pathways for both the dissolution and infiltration of solutions into UO 2 surfaces.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2015

Historical Building Stability Monitoring by Means of a Cosmic Ray Tracking System

Cosmic ray radiation is mostly composed, at sea level, by high energy muons, which are highly penetrating particles capable of crossing kilometers of rock. The ubiquitous and steady presence at the Earth's surface and the high penetration capability have motivated the use of cosmic ray radiation also in fields beyond particle physics, from geology, archaeology, speleology to industrial applications and homeland security. In particular, in recent years, the novel technique of muon tomography has been proposed, with the aim of performing non invasive inspection of large non accessible volumes, material atomic number Z and density discrimination, and three dimension image reconstruction of the inspected volume. In the present paper, after a short recall of the physical principles and mathematical formalism on which muon tomography is based, a number of examples of application of the novel technique in industry and homeland security issues is given. Moreover, a new application of cosmic rays detection techniques in the field of civil engineering is proposed. The aim is the monitoring of the stability of large structures, in particular the static monitoring of historical buildings, where conservation constraints are more severe and the time evolution of the deformation phenomena under study may be of the order of months or years. The new technique may be seen, in some way, as the reverse problem of muon tomography. As a significant case study, the monitoring of the wooden vaulted roof of the Palazzo della Loggia in the town of Brescia, in Italy, has been considered. The feasibility as well as the performances and limitations of a monitoring system based on cosmic ray tracking have been studied by Monte Carlo simulation and discussed in comparison with more traditional monitoring systems. (authors)

42 ENGINEERING↗
DOE OSTI2015

Development of an in situ temperature stage for synchrotron X-ray spectromicroscopy

In situ characterization of micro- and nanoscale defects in polycrystalline thin-film materials is required to elucidate the physics governing defect formation and evolution during photovoltaic device fabrication and operation. X-ray fluorescence spectromicroscopy is particularly well-suited to study defects in compound semiconductors, as it has a large information depth appropriate to study thick and complex materials, is sensitive to trace amounts of atomic species, and provides quantitative elemental information, non-destructively. Current in situ methods using this technique typically require extensive sample preparation. In this work, we design and build an in situ temperature stage to study defect kinetics in thin-film solar cells under actual processing conditions, requiring minimal sample preparation. Careful selection of construction materials also enables controlled non-oxidizing atmospheres inside the sample chamber such as H 2 Se and H 2 S. Temperature ramp rates of up to 300 °C/min are achieved, with a maximum sample temperature of 600 °C. As a case study, we use the stage for synchrotron X-ray fluorescence spectromicroscopy of CuIn x Ga 1–x Se 2 (CIGS) thin-films and demonstrate predictable sample thermal drift for temperatures 25–400°C, allowing features on the order of the resolution of the measurement technique (125 nm) to be tracked while heating. As a result, the stage enables previously unattainable in situ studies of nanoscale defect kinetics under industrially relevant processing conditions, allowing a deeper understanding of the relationship between material processing parameters, materials properties, and device performance.

47 OTHER INSTRUMENTATION↗
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.↗
NASA NTRS1971

ESRO study program for a space experiment on gravitation theories

ESRO is considering a space experiment which is the definition phase. A more complete utilization of space techniques, leading to highly accurate acceleration measurements in a heliocentric spacecraft, together with an improved laser signal propagation method (using a space-borne atomic clock), could substantially increase the validity of the gravitational time delay test during solar conjunction. Preliminary investigations of the primary required techniques were carried out. These studies included an orbit analysis, investigation of drag-free techniques, and studies of the time measuring instrument. These studies were used to define the framework of a space experiment on gravitation theories. A preliminary feasibility study of the mission is being undertaken.

Israel, G. M.↗
NASA NTRS2013

Review of Fluorescence-Based Velocimetry Techniques to Study High-Speed Compressible Flows

This paper reviews five laser-induced fluorescence-based velocimetry techniques that have been used to study high-speed compressible flows at NASA Langley Research Center. The techniques discussed in this paper include nitric oxide (NO) molecular tagging velocimetry (MTV), nitrogen dioxide photodissociation (NO2-to-NO) MTV, and NO and atomic oxygen (O-atom) Doppler-shift-based velocimetry. Measurements of both single-component and two-component velocity have been performed using these techniques. This paper details the specific application and experiment for which each technique has been used, the facility in which the experiment was performed, the experimental setup, sample results, and a discussion of the lessons learned from each experiment.

Bathel, Brett F.↗