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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 883 records · Page 49
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Synthesis of Cu{sub 2}ZnSnS{sub 4} nanoparticles and controlling the morphology with polyethylene glycol

Highlights: • Cu{sub 2}ZnSnS{sub 4} nanoparticles were synthesized by wet chemical technique. • First report on the effect of using polyethylene glycol as a structure directing agent on Cu{sub 2}ZnSnS{sub 4} nanoparticles. • The morphology of Cu{sub 2}ZnSnS{sub 4} nanoparticles changes into nanoflakes and nanorods structures with polyethylene glycol concentration. • Polyethylene glycol assisted Cu{sub 2}ZnSnS{sub 4} nanoparticle film exhibits optical bandgap of 1.5 eV which is suitable for the application in solar cells. - Abstract: Cu{sub 2}ZnSnS{sub 4} nanoparticles were synthesized by wet chemical technique using metal thiourea precursor at 250 °C. The structural and morphological properties of as grown nanoparticles have been characterized by X-ray diffraction, Raman spectroscopy, scanning electron microscopy and transmission electron microscopy. The influence of different concentration of polyethylene glycol as structure directing agent on the morphologies of Cu{sub 2}ZnSnS{sub 4} nanoparticles are investigated on thin films deposited by spin coating technique. The mean crystallite size of the Cu{sub 2}ZnSnS{sub 4} nanoparticles was found to improve with polyethylene glycol concentration. Scanning electron microscopy images of Cu{sub 2}ZnSnS{sub 4} revealed aggregated spherical shaped nanoparticles whereas the polyethylene glycol assisted Cu{sub 2}ZnSnS{sub 4} nanoparticle films show nanoflakes and nanorods structures with increasing concentration of polyethylene glycol. Transmission electron microscopy analysis has also been performed to determine the size and structure of nanorods. UV–vis absorption spectroscopy shows the broad band absorption with optical bandgap of 1.50 eV for polyethylene glycol assisted Cu{sub 2}ZnSnS{sub 4} films.

36 MATERIALS SCIENCE↗
DOE OSTI2015

The status of the study of solar CNO neutrinos in the Borexino experiment

Although less than 1% of solar energy is generated in the CNO cycle, it plays a critical role in astrophysics, since this cycle is the primary source of energy in certain more massive stars and at later stages of evolution of solar-type stars. Electron neutrinos are produced in the CNO cycle reactions. These neutrinos may be detected by terrestrial neutrino detectors. Various solar models with different abundances of elements heavier than helium predict different CNO neutrino fluxes. A direct measurement of the CNO neutrino flux could help distinguish between these models and solve several other astrophysical problems. No CNO neutrinos have been detected directly thus far, and the best upper limit on their flux was set in the Borexino experiment. The work on reducing the background in the region of energies of CNO neutrinos (up to 1.74 MeV) and developing novel data analysis methods is presently under way. These efforts may help detect the CNO neutrino flux in the Borexino experiment at the level predicted by solar models.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1981

Secondary Electron Emission Yields

The secondary electron emission (SEE) characteristics for a variety of spacecraft materials were determined under UHV conditions using a commercial double pass CMA which permits sequential Auger electron electron spectroscopic analysis of the surface. The transparent conductive coating indium tin oxide (ITO) was examined on Kapton and borosilicate glass and indium oxide on FED Teflon. The total SEE coefficient ranges from 2.5 to 2.6 on as-received surfaces and from 1.5 to 1.6 on Ar(+) sputtered surfaces with 5 nm removed. A cylindrical sample carousel provides normal incidence of the primary beam as well as a multiple Faraday cup measurement of the approximately nA beam currents. Total and true secondary yields are obtained from target current measurements with biasing of the carousel. A primary beam pulsed mode to reduce electron beam dosage and minimize charging of insulating coatings was applied to Mg/F2 coated solar cell covers. Electron beam effects on ITO were found quite important at the current densities necessary to do Auger studies.

Krainsky, I.↗
NASA NTRS1988

Growth and characterization of large YBa2Cu3O(7-x) single crystals

Centimeter-sized crystal plates of YBa2Cu3O(7-x) have been obtained using a bulk composition and method described by Schneemeyer at al. (1987) modified for growth in a pure oxygen atmosphere. A porous MgO crucible and long soak time promote large crystals. Mg was not detectable in the crystals. Electron microbeam analysis using a 60 A monochromator crystal for the oxygen determination gave the composition Y(1.05)Ba(2.02)Cu(2.94)O(6.52 + or - 0.06). As-grown crystals from the melt surface exhibit a fairly sharp Tc with zero resistance at 80 K, and show complex twinning and crack patterns. Optical micrographs of a lightly polished surface normal to the c-axis of a 3-mm crystal delineate twinning and fine scale microcracking; this crystal surface now has a zero resistance at 68 K. Microhardness measurements and microfracture observations indicate intrinsic properties that may inhibit or impede large scale manufacture of electronic ceramics.

Keester, Kenneth L.↗
DOE OSTI2019

Density-driven ionization potential depression and its effects on material properties

Changes in ionization potential at high density drive changes in material transport properties and often in crystal structure and equation of state. Current models used to describe and predict these effects have not been tested in regimes much beyond ~200 GPa, because of limitations in experimental techniques. Now, however, high-energy laser facilities with flexible pulse-shaping capabilities have made it possible to reach pressures in the 1000 GPa range, while maintaining temperatures below 1 eV. We have used these new methods to ramp-compress cobalt and magnesium and have measured shifts in the k-shell emission lines to infer changes in ionization stage, and x-ray diffraction to measure changes in crystal structure. In the case of cobalt, commonly-used detailed models for effective ionization based on isolated-atom electronic structure are shown to give the wrong answer, while self-consistent density-functional-theory-based models reproduce the data well. In the case of magnesium, zero-kelvin density functional theory predictions of density-driven electron localization in lattice interstitials (so-called electride phases) at high pressure are found to be too simple to describe material evolution along a laser ramp-compression pathway. Instead, by a combination of experiment, first-principles theory and evolutionary structure-searching algorithms, we have discovered several unexpected lower-symmetry metastable structures. First principles results find that the density of localized interstitial charge in the high-pressure magnesium phases is too low to be measurable with x-ray diffraction, and the body of theory work which has predicted high pressure electride phases for many systems, based on analysis of electron localization function, needs to be re-examined.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2012

A new method to derive electronegativity from resonant inelastic x-ray scattering

Electronegativity is a well-known property of atoms and substituent groups. Because there is no direct way to measure it, establishing a useful scale for electronegativity often entails correlating it to another chemical parameter; a wide variety of methods have been proposed over the past 80 years to do just that. This work reports a new approach that connects electronegativity to a spectroscopic parameter derived from resonant inelastic x-ray scattering. The new method is demonstrated using a series of chlorine-containing compounds, focusing on the Cl 2p{sup -1}LUMO{sup 1} electronic states reached after Cl 1s{yields} LUMO core excitation and subsequent KL radiative decay. Based on an electron-density analysis of the LUMOs, the relative weights of the Cl 2p{sub z} atomic orbital contributing to the Cl 2p{sub 3/2} molecular spin-orbit components are shown to yield a linear electronegativity scale consistent with previous approaches.

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

Structural, morphological, optical and electrical properties of spray deposited lithium doped CdO thin films

In the present work, CdO and Li doped CdO thin films were deposited on microscopic glass substrates at 300°C by a spray pyrolysis experimental setup. The deposited CdO and Li doped CdO thin films were subjected to XRD, SEM, UV-VIS spectroscopy and Hall measurement analyses. XRD studies revealed the polycrystalline nature of the deposited films and confirmed that the deposited CdO and Li doped CdO thin films belong to cubic crystal system. The Scanning electron microscopy analysis revealed the information on shape of CdO and Li doped CdO films. Electrical study reveals the n-type semiconducting nature of CdO and the optical band gap is varied between 2.38 and 2.44 eV, depending on the Li doping concentrations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Tracking reaction dynamics in solution by pump–probe X-ray absorption spectroscopy and X-ray liquidography (solution scattering)

Characterization of transient molecular structures formed during chemical and biological processes is essential for understanding their mechanisms and functions. Over the last decade, time-resolved X-ray liquidography (TRXL) and time-resolved X-ray absorption spectroscopy (TRXAS) have emerged as powerful techniques for molecular and electronic structural analysis of photoinduced reactions in the solution phase. Both techniques make use of a pump–probe scheme that consists of (1) an optical pump pulse to initiate a photoinduced process and (2) an X-ray probe pulse to monitor changes in the molecular structure as a function of time delay between pump and probe pulses. TRXL is sensitive to changes in the global molecular structure and therefore can be used to elucidate structural changes of reacting solute molecules as well as the collective response of solvent molecules. On the other hand, TRXAS can be used to probe changes in both local geometrical and electronic structures of specific X-ray-absorbing atoms due to the element-specific nature of core-level transitions. These techniques are complementary to each other and a combination of the two methods will enhance the capability of accurately obtaining structural changes induced by photoexcitation. Here we review the principles of TRXL and TRXAS and present recent application examples of the two methods for studying chemical and biological processes in solution. Furthermore, we briefly discuss the prospect of using X-ray free electron lasers for the two techniques, which will allow us to keep track of structural dynamics on femtosecond time scales in various solution-phase molecular reactions.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2014

Study of various Sb{sub 2}S{sub 3} nanostructures synthesized by simple solvothermal and hydrothermal methods

Controlling the size and morphology of the antimony sulfide nanostructures is important for photocatalytic and photovoltaic applications. Herein, we report a systematic approach to synthesize various nanostructures of antimony sulfide. Based on simple solvothermal and hydrothermal routes antimony sulfide nanorods have been synthesized at different temperatures. The size of the nanorods and the morphology of the constituent nano-units, in the form of nanorods, dumbbell and sphere have been controlled by adjusting the temperature. The changes have been confirmed by scanning electron microscope and transmission electron microscope analysis. - Highlights: • We prepared dumbbell structured Sb{sub 2}Sb{sub 3} by simple solvothermal and hydrothermal method. • Investigated the importance of bath temperature on the formation of various structures. • Growth mechanism of dumbbell like structured Sb{sub 2}S{sub 3} nanorods was estimated.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Silver antimony Ohmic contacts to moderately doped n-type germanium

A self doping contact consisting of a silver/antimony alloy that produces an Ohmic contact to moderately doped n-type germanium (doped to a factor of four above the metal-insulator transition) has been investigated. An evaporation of a mixed alloy of Ag/Sb (99%/1%) onto n-Ge (N{sub D}=1×10{sup 18} cm{sup −3}) annealed at 400 °C produces an Ohmic contact with a measured specific contact resistivity of (1.1±0.2)×10{sup −5} Ω-cm{sup 2}. It is proposed that the Ohmic behaviour arises from an increased doping concentration at the Ge surface due to the preferential evaporation of Sb confirmed by transmission electron microscope analysis. It is suggested that the doping concentration has increased to a level where field emission will be the dominate conduction mechanism. This was deduced from the low temperature electrical characterisation of the contact, which exhibits Ohmic behaviour down to a temperature of 6.5 K.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Domain Separated Density Functional Theory for Reaction Energy Barriers and Optical Excitations

We recently proposed Domain Separated Density Functional Theory (DS-DFT), a framework that allows for the combination of different levels of theory for the computation of the electronic structure of molecules. Here, this work discusses the application of DS-DFT to the computation of transition-state energy barriers and optical absorption spectra. We considered several hydrogen abstraction reactions and optical spectra of molecule/metal cluster systems, including the absorption of individual species such as carbon monoxide, methane, and molecular hydrogen to a Li6 cluster. We present and discuss two domain-separated methods: i), the screened-density approximation (SDA), and, ii), linearly weighted exchange (LWE). We find that SDA, which is applied as a hybridization based on atomic domains, could be useful to computing energy barriers, whereas LWE is suited for the analysis of electronic properties such as ground-state gaps, excitation energies, and oscillator strengths.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

On the electron dynamics during island coalescence in asymmetric magnetic reconnection

We present an analysis of the electron dynamics during rapid island merging in asymmetric magnetic reconnection. We consider a doubly periodic system with two asymmetric transitions. The upper layer is an asymmetric Harris sheet of finite width perturbed initially to promote a single reconnection site. The lower layer is a tangential discontinuity that promotes the formation of many X-points, separated by rapidly merging islands. Across both layers, the magnetic field and the density have a strong jump, but the pressure is held constant. Our analysis focuses on the consequences of electron energization during island coalescence. We focus first on the parallel and perpendicular components of the electron temperature to establish the presence of possible anisotropies and non-gyrotropies. Thanks to the direct comparison between the two different layers simulated, we can distinguish three main types of behavior characteristic of three different regions of interest. The first type represents the regions where traditional asymmetric reconnections take place without involving island merging. The second type of regions instead shows reconnection events between two merging islands. Finally, the third regions identify the regions between two diverging island and where typical signature of reconnection is not observed. Electrons in these latter regions additionally show a flat-top distribution resulting from the saturation of a two-stream instability generated by the two interacting electron beams from the two nearest reconnection points. Finally, the analysis of agyrotropy shows the presence of a distinct double structure laying all over the lower side facing the higher magnetic field region. This structure becomes quadrupolar in the proximity of the regions of the third type. The distinguishing features found for the three types of regions investigated provide clear indicators to the recently launched Magnetospheric Multiscale NASA mission for investigating magnetopause reconnection involving multiple islands.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

Synthesis and in vacuo deposition of iron oxide nanoparticles by microplasma-assisted decomposition of ferrocene

Microplasma-assisted gas-phase nucleation has emerged as an important new approach to produce high-purity, nanometer-sized, and narrowly dispersed particles. This study aims to integrate this technique with vacuum conditions to enable synthesis and deposition in an ultrahigh vacuum compatible environment. The ultimate goal is to combine nanoparticle synthesis with photoemission spectroscopy-based electronic structure analysis. Such measurements require in vacuo deposition to prevent surface contamination from sample transfer, which can be deleterious for nanoscale materials. A homebuilt microplasma reactor was integrated into an existing atomic layer deposition system attached to a surface science multi-chamber system equipped with photoemission spectroscopy. As proof-of-concept, we studied the decomposition of ferrocene vapor in the microplasma to synthesize iron oxide nanoparticles. The injection parameters were optimized to achieve complete precursor decomposition under vacuum conditions, and nanoparticles were successfully deposited. The stoichiometry of the deposited samples was characterized in situ using X-ray photoelectron spectroscopy indicating that iron oxide was formed. Additional transmission electron spectroscopy characterization allowed the determination of the size, shape, and crystal lattice of the particles, confirming their structural properties.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2021

Electrochemical stability, physical, and electronic properties of thermally pre-formed oxide compared to artificially sputtered oxide on Fe thin films in aqueous chloride

Here the electrochemical stability and corrosion behavior of the thermally pre-oxidized and sputter deposited variant of an oxide single-crystalline Fe thin film were compared. Thermal oxides formed Fe 2 O 3 over an inner layer of Fe 3 O 4 while the sputtered oxides were found to have grown Fe 3 O 4 instead of the target stoichiometry of Fe 2 O 3 . Oxide films of both types were stable in pH=9.3 borate buffer solution, however, were altered in pH=9.3, 0.1 M NaCl solution in the case of thermally pre-oxidized Fe thin film. The stability of the oxide differed in pH=4, 0.1 M NaCl where sputtered Fe films were more stable against acidic chemical dissolution than the thermally formed Fe oxide film. These differences were traced by AC/DC electrochemical analysis including electronic defect densities, and molecular identity characterized by ex-situ X-ray photoelectron spectroscopy.

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

Statistical analysis of the dynamics of secondary electrons in the flare of a high-voltage beam-type discharge

In the present work, results of investigations into the dynamics of secondary electrons with helium atoms in the presence of the reverse electric field arising in the flare of a high-voltage pulsed beam-type discharge and leading to degradation of the primary electron beam are presented. The electric field in the discharge of this type at moderate pressures can reach several hundred V/cm and leads to considerable changes in the kinetics of secondary electrons created in the process of propagation of the electron beam generated in the accelerating gap with a grid anode. Moving in the accelerating electric field toward the anode, secondary electrons create the so-called compensating current to the anode. The character of electron motion and the compensating current itself are determined by the ratio of the field strength to the concentration of atoms (E/n). The energy and angular spectra of secondary electrons are calculated by the Monte Carlo method for different ratios E/n of the electric field strength to the helium atom concentration. The motion of secondary electrons with threshold energy is studied for inelastic collisions of helium atoms and differential analysis is carried out of the collisional processes causing energy losses of electrons in helium for different E/n values. The mechanism of creation and accumulation of slow electrons as a result of inelastic collisions of secondary electrons with helium atoms and selective population of metastable states of helium atoms is considered. It is demonstrated that in a wide range of E/n values the motion of secondary electrons in the beam-type discharge flare has the character of drift. At E/n values characteristic for the discharge of the given type, the drift velocity of these electrons is calculated and compared with the available experimental data.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

Characterization of natural titanomagnetites (Fe3-xTixO4) for studying heterogeneous electron transfer to Tc(VII) in the Hanford subsurface

Sediments with basaltic provenance, such as those at the Hanford nuclear reservation, Washington, USA, are rich in Fe-bearing minerals of mixed valence. These minerals are redox reactive with aqueous O2 or Fe(II), and have the potential to react with important environmental contaminants including Tc. Here we isolate, identify and characterize natural Fe(II)/Fe(III)-bearing microparticles from Hanford sediments, develop synthetic analogues and investigate their batch redox reactivity with aqueous Tc(VII). Natural Fe-rich mineral samples were isolated by magnetic separation from sediments collected at several locations on Hanford’s central plateau. This magnetic mineral fraction was found to represent up to 1 wt% of the total sediment, and be composed of 90% magnetite with minor ilmenite and hematite, as determined by X-ray diffraction. The magnetite contained variable amounts of transition metalsconsistent with alio- and isovalent metal substitutions for Fe. X-ray microprobe analysis showed that Ti was the most significant substituent, and that these grains could be described with the titanomagnetite formula Fe3_xTixO4, which falls between endmember magnetite (x = 0) and ulvo¨ spinel (x = 1). The dominant composition was determined to be x = 0.15 by chemical analysis and electron probe microanalysis in the bulk, and by L-edge X-ray absorption spectroscopy and X-ray photoelectron spectroscopy at the surface. Site-level characterization of the titanomagnetites by X-ray magnetic circular dichroism showed that despite native oxidation, octahedral Fe(II) was detectable within 5 nm of the mineral surface. By testing the effect of contact with oxic Hanford and Ringold groundwaters to reduced Ringold groundwater, it was found that the concentration of this near-surface structural Fe(II) was strongly dependent on aqueous redox condition. This highlights the potential for restoring reducing equivalents and thus reduction capacity to oxidized Fe-mineral surfaces through redox cycling in the natural environment. Reaction of these magnetically-separated natural phases from Hanford sediments with a solution containing 10 lmol L_1 Tc(VII) showed that they were able to reductively immobilize Tc(VII) with concurrent oxidation of Fe(II) to Fe(III) at the mineral surface, as were synthetic x = 0.15 microparticle and nanoparticle analogue phases. When differences in the particle surface area to solution volume ratio were taken into consideration, measured Tc(VII) reduction rates for Fe3_xTixO4(x = 0.15) natural material, synthetic bulk powder and nanoparticles scaled systematically, suggesting possible utility for comprehensive batch and flow reactivity studies.

Environmental Molecular Sciences Laboratory↗
DOE OSTI2015

Analysis of structure and deformation behavior of AISI 316L tensile specimens from the second operational target module at the Spallation Neutron Source

In an earlier publication, tensile testing was performed on specimens removed from the first two operational targets of the Spallation Neutron Source (SNS). There were several anomalous features in the results. First, some specimens had very large elongations (up to 57%) while others had significantly smaller values. Second, there was a larger than the usual amount of data scatter in the elongation results. Third, the stress-strain diagrams of nominally similar specimens spanned a wide range of behavior ranging from expected irradiation-induced hardening to varying levels of force drop after yield point and indirect signs of "traveling deformation wave" behavior associated with strain-induced martensite formation. To investigate the cause(s) of such variable tensile behavior, several specimens from Target 2, spanning the range of observed tensile behavior, were chosen for detailed microstructural examination using electron backscattering analysis (EBSD). It was also shown that the steel employed in the construction of the target contained an unexpected bimodal grain size distribution, containing very large out-of-specification grains surrounded by necklaces of grains of within-specification sizes. The large grains were frequently comparable to the width of the gauge section of the tensile specimen. Moreover, the propensity to form martensite during deformation was shown to be accelerated by radiation but also to be very sensitive to the relative orientation of the grains with respect to the tensile axis. Specimens having large grains in the gauge that were most favorably oriented for production of martensite strongly exhibited the traveling deformation wave phenomenon, while those specimens with less favorably oriented grains had lesser or no degree of the wave effect, thereby accounting for the larger than expected data scatter.

316L↗