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At least 379 records · Page 21

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DOE OSTI2020

Evidence of Alpha Radiolysis in the Formation of a Californium Nitrate Complex

Well-characterized complexes of transplutonium elements are scarce because of the experimental challenges of working with these elements and the rarity of the isotopes. This leads to a lack of structural and spectroscopic data needed to understand the nature of chemical bonds in these compounds. In this work, the synthesis of Cf(DOPO q ) 2 (NO 3 )(py) (DOPO q =2,4,6,8-tetra-tert-butyl-1-oxo-1H-phenoxazin-9-olate; py=pyridine) is reported, in which the nitrate anion is hypothesized to form through the α-radiolysis-induced reaction of pyridine and/or the ligand. Here, computational analysis of the electronic structure of the complex reveals that the Cf III –ligand interactions are largely ionic.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Influence of plasticizers on thermal and mechanical properties of biocomposite filaments made from lignin and polylactic acid for 3D printing

Polylactic acid (PLA) and organosolv lignin were mixed at different ratios and extruded to obtain PLA-lignin composite filaments. PLA was replaced with lignin up to 20 wt%. Two plasticizers (polyethylene glycol (PEG) 2000 and struktol TR451) were added in varying concentrations to enhance the properties of PLA_L20 (20% lignin in PLA) composite filaments. Furthermore, the effect of lignin in PLA, and PEG, and struktol in PLA_L20 composites was investigated via tensile test, differential scanning calorimetry, thermogravimetric analysis, scanning electron microscopy, Fourier transform infrared spectroscopy of the filaments, and dynamic mechanical analysis of 3D printed samples. A 2 wt% PEG was able to enhance both tensile stress and elongation at maximum load of PLA_L20 composite by 19% and 35%, respectively, whereas struktol TR451 was able to improve elongation at maximum load by 24%.

3D printing↗

DOE OSTI2014

Microstructural evolution and micromechanical properties of gamma-irradiated Au ball bonds

The effect of gamma radiation on the mechanical and structural properties of gold ball bonds was investigated. Gold wires from thermosonic wire bonding were exposed to gamma rays from a Cobalt-60 source at a low dose (5 Gy). The load–depth curve of nanoindentation for the irradiated gold wire bond has an apparent staircase shape during loading compared to the as-received sample. The hardness of the specimens calculated from the nanoindentation shows an increase in value from 0.91 to 1.09 GPa for specimens after exposure. The reduced elastic modulus for irradiated specimens significantly increased as well, with values from 75.18 to 98.55 GPa. The change in intrinsic properties due to gamma radiation was investigated using dual-focused ion beam and high-resolution transmission electron microscope analysis. The dual-focused ion beam and high-resolution transmission electron microscope images confirmed the changes in grain structure and the presence of dislocations. The scanning electron microscope micrographs of focused ion beam cross sections showed that the grain structure of the gold became elongated and smaller after exposure to gamma rays. Meanwhile, high-resolution transmission electron microscopy provided evidence that gamma radiation induced dislocation of the atomic arrangement. - Highlights: • Nanoindentation technique provides a detailed characterisation of Au ball bond. • P–h curve of irradiated Au ball bond shows an apparent pop-in event. • Hardness and reduced modulus increased after exposure. • Elongated and smaller grain structure in irradiated specimens • Prevalent presence of dislocations in the atomic arrangement.

36 MATERIALS SCIENCE↗

DOE OSTI2016

Room temperature creep behavior of Ti–Nb–Ta–Zr–O alloy

The room temperature creep behavior and deformation mechanisms of a Ti–Nb–Ta–Zr–O alloy, which is also called “gum metal”, were investigated with the nanoindentation creep and conventional creep tests. The microstructure was observed with electron backscattered diffraction analysis (EBSD) and transmission electron microscopy (TEM). The results show that the creep stress exponent of the alloy is sensitive to cold deformation history of the alloy. The alloy which was cold swaged by 85% shows high creep resistance and the stress exponent is approximately equal to 1. Microstructural observation shows that creep process of the alloy without cold deformation is controlled by dislocation mechanism. The stress-induced α' martensitic phase transformation also occurs. The EBSD results show that the grain orientation changes after the creep tests, and thus, the creep of the cold-worked alloy is dominated by the shear deformation of giant faults without direct assistance from dislocations. - Highlights: •Nanoindentation was used to investigate room temperature creep behavior of gum metal. •The creep stress exponent of gum metal is sensitive to the cold deformation history. •The creep stress exponent of cold worked gum metal is approximately equal to 1. •The creep of the cold-worked gum metal is governed by the shear deformation of giant faults.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Characterizing defect structures in AM steel using direct electron detection EBSD

The mechanical properties of additive and traditionally manufactured alloys are largely dependent on the characteristics and distribution of dislocation cell networks that develop during the fabrication process. This work demonstrates the ability to quantitatively characterize these dislocation structures by high angular resolution electron backscatter diffraction analysis using a direct electron detector. The defect structures are characterized in terms of the geometrically necessary dislocation density and the associated Burgers vector and line direction. Furthermore, the results are discussed in terms of potential defect formation mechanisms.

36 MATERIALS SCIENCE↗

DOE OSTI2014

Direct first-principles simulation of a high-performance electron emitter: Lithium-oxide-coated diamond surface

We examined the field emission properties of lithium(Li)/oxygen(O)-co-terminated diamond (001) surface [C(001)-LiO] through real-time electron dynamics simulation under an applied field. The current emitted from this surface was found to be more than four-fold that emitted by an H-terminated (001) surface, the latter being a typical negative electron affinity system. This high performance is attributed to the Li layer, which bends the potential wall of O-induced electron pockets down in the direction of vacuum, thus facilitating electron emission. Detailed analysis of the emitted electrons and the profile of the self-consistent potential elucidated that the role of O atoms changes from an electron barrier on OH-terminated diamond surfaces to an outlet for electron emission on C(001)-LiO.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2016

Direct imaging of coexisting ordered and frustrated sublattices in artificial ferromagnetic quasicrystals

Here, we have used scanning electron microscopy with polarization analysis and photoemission electron microscopy to image the two-dimensional magnetization of permalloy films patterned into Penrose P2 tilings (P2T). The interplay of exchange interactions in asymmetrically coordinated vertices and short-range dipole interactions among connected film segments stabilize magnetically ordered, spatially distinct sublattices that coexist with frustrated sublattices at room temperature. Numerical simulations that include long-range dipole interactions between sublattices agree with images of as-grown P2T samples and predict a magnetically ordered ground state for a two-dimensional quasicrystal lattice of classical Ising spins.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2024

Power density calculation of spontaneous radiation emission from a finite emittance electron beam in planar undulators

We extend the angular power density formulae for spontaneous radiation emission from planar undulators to include finite emittance and angular misalignment of the electron beam. Then we calculate and compare power densities estimated from integral approach with Gaussian beam distribution and summation approach with macro-particle allocation covering particle beam phase space. After showing that both approaches converge to each other, we apply the macro-particle approach to study power absorbed and transmitted by various apertures at front end of 9-ID beamline at National Synchrotron Light Source-II for misaligned electron beam. Our analysis indicate that the electron beam misalignment could lead to unwarranted power deposition at tighter apertures that would have been otherwise difficult to account for during the aperture design/choice process.

43 PARTICLE ACCELERATORS↗

DOE OSTI2025

Secondary electron emission for reticulated carbon foam surfaces using direct measurements and spectroscopic analysis

This study investigates secondary electron emission (SEE) characteristics of reticulated foams using direct measurements and analytical modeling. Total SEE was quantified, revealing suppression of up to 44% in carbon foam structures compared to planar graphite surfaces. An optimal geometric configuration was identified and supported by analytical models. SEE angular dependence experiments showed diverse behaviors: fiber-like behavior and directional dependence for pore and ligaments on the mm scale, with fuzz-like characteristics when the foam features are between 10–100 µm. Electron energy analyzer measurements showed that carbon foams preferentially suppress inelastic backscattered electrons (BSEs) more so than true secondary electrons (SEs). The analysis indicated a larger fraction of low-energy SE generation in foams compared to flat surfaces due to increased emission from curved fiber ligaments and tertiary SEs from high-energy BSEs. These findings have implications for design and optimization of materials with tailored electron emission properties for applications like plasma-facing components, spacecraft materials, and accelerator surfaces.

Auger↗

DOE OSTI2016

Morphological, structural and thermal studies of gallium nitride ferrite

We report the synthesis and Characterization of III-V doped Nano ferrite Ga{sub (2x+2)}N Fe{sub 2(49-x)}O{sub 3} for x=1 and x=5 by Sol-Gel method. The Morphological, structural and Thermal characterisation studies are done by using Transmission Electron Microscopy, Energy Dispersive X-ray Analysis, Selected Area Electron Diffraction, Thermo-Gravimetric Analysis and Differential Thermal Analysis. Using the Sci-Finder software we could not trace any reports related to GaNFe{sub 2}O{sub 3} in the literature. It has been observed from our studies that the particles are in the Cylindrical and the Globular structure. The particle diameter values from the Histograms are in good agreement with the XRD values that were communicated by us earlier. The SAED and the EDAX studies reveal the confirmation of the composition and also that the synthesized Ferrite exhibits crystalline nature. The TG-DTA results show that the compound indicates constant sample weight.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2012

Mineralogical and chemical assessment of concrete damaged by the oxidation of sulfide-bearing aggregates: Importance of thaumasite formation on reaction mechanisms

Damages in concrete containing sulfide-bearing aggregates were recently observed in the Trois-Rivieres area (Quebec, Canada), characterized by rapid deterioration within 3 to 5 years after construction. A petrographic examination of concrete core samples was carried out using a combination of tools including: stereomicroscopic evaluation, polarized light microscopy, scanning electron microscopy, X-ray diffraction and electron microprobe analysis. The aggregate used to produce concrete was an intrusive igneous rock with different metamorphism degrees and various proportions of sulfide minerals. In the rock, sulfide minerals were often surrounded by a thin layer of carbonate minerals (siderite). Secondary reaction products observed in the damaged concrete include 'rust' mineral forms (e.g. ferric oxyhydroxides such as goethite, limonite (FeO (OH) nH{sub 2}O) and ferrihydrite), gypsum, ettringite and thaumasite. In the presence of water and oxygen, pyrrhotite oxidizes to form iron oxyhydroxides and sulphuric acid. The acid then reacts with the phases of the cement paste/aggregate and provokes the formation of sulfate minerals. Understanding both mechanisms, oxidation and internal sulfate attack, is important to be able to duplicate the damaging reaction in laboratory conditions, thus allowing the development of a performance test for evaluating the potential for deleterious expansion in concrete associated with sulfide-bearing aggregates.

36 MATERIALS SCIENCE↗

DOE OSTI2013

Xyce(™) Parallel Electronic Simulator

The Xyce Parallel Electronic Simulator simulates electronic circuit behavior in DC, AC, HB, MPDE and transient mode using standard analog (DAE) and/or device (PDE) device models including several age and radiation aware devices. It supports a variety of computing platforms (both serial and parallel) computers. Lastly, it uses a variety of modern solution algorithms dynamic parallel load-balancing and iterative solvers.! ! Xyce is primarily used to simulate the voltage and current behavior of a circuit network (a network of electronic devices connected via a conductive network). As a tool, it is mainly used for the design and analysis of electronic circuits.! ! Kirchoff's conservation laws are enforced over a network using modified nodal analysis. This results in a set of differential algebraic equations (DAEs). The resulting nonlinear problem is solved iteratively using a fully coupled Newton method, which in turn results in a linear system that is solved by either a standard sparse-direct solver or iteratively using Trilinos linear solver packages, also developed at Sandia National Laboratories.

Source record↗

DOE OSTI2022

Xyce(™) Parallel Electronic Simulator v.7.5

Source record↗

DOE OSTI2013

Xyce(™) Parallel Electronic Simulator v.7.6

Keiter, Eric↗

DOE OSTI2019

Characterization of a Si-SiO{sub 2} Mixture Generated from SiO(g) and CO(g)

The reaction between SiO(g) and CO(g) is a relevant intermediate reaction in the silicon production process. One of the products generated from this gas mixture is called by its color, brown condensate. In this paper, SiO(g) and CO(g) are produced from SiO{sub 2}-SiC pellets. The reaction between the two gases occurred on SiC particles. Inert gas was injected at different flows. The SiC particles were collected, and the brown condensate deposited on them was characterized by electron probe microanalysis, X-ray photoelectron spectroscopy, and focused ion beam preparation samples for transmission electron microscope analysis. The brown condensate consists of a mixture of Si spheres embedded in a SiO{sub 2} matrix. The compound generates in the temperature range from 1400 °C to 1780 °C (1673 K to 2053 K), and in the SiO(g) partial pressure range between 0.534 and 0.742, depending on the inert gas flow. SiC crystallites are located at the Si-SiO{sub 2} interface. Carbides are believed to generate from the reaction between liquid silicon and CO(g). Carbides may also precipitate from reaction between dissolved carbon and liquid silicon, but to a minor extent. Both mechanisms are believed to happen above the melting point of silicon and in the softening range of silica.

36 MATERIALS SCIENCE↗

DOE OSTI2014

SU-E-T-30: Absorbed Doses Determined by Texture Analysis of Gafchromic EBT3 Films Using Scanning Electron Microscopy: A Feasibility Study

Purpose: The texture analysis method is useful to estimate structural features of images as color, size, and shape. The study aims to determine a dose-response curve by texture analysis of Gafchromic EBT3 film images using scanning electron microscopy (SEM). Methods: The uncoated Gafchromic EBT3 films were prepared to directly scan over the active surface layer of EBT3 film using SEM. The EBT3 films were exposed at a dose range of 0 to 10 Gy using a 6 MV photon beam. The exposed film samples were SEM-scanned at 100X, 1000X, and 3000X magnifications. The four texture features (Homogeneity, Correlation, Contrast, and Energy) were calculated based on the gray level co-occurrence matrix (GLCM) derived from the SEM images at each dose. To validate a correlation between delivered doses and texture features, an R-squared value in linear regression was tested. Results: The results showed that the Correlation index was more suitable as dose indices than the other three texture features due to higher linearity and sensitivity of the dose response curves. Further the Correlation index of 3000X magnified SEM images with 9 pixel offsets had an R-squared value of 0.964. The differences between the delivered doses and the doses measured by this method were 0.9, 1.2, 0.2, and 0.2 Gy at 5, 10, 15, and 20 Gy, respectively. Conclusion: It seems to be feasible to convert micro-scale structural features of {sub χ}t{sub χχχ}he EBT3 films to absorbed doses using the texture analysis method.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2017

Real-Time Quantum Dynamics of Long-Range Electronic Excitation Transfer in Plasmonic Nanoantennas

Using large-scale, real-time, quantum dynamics calculations, we present a detailed analysis of electronic excitation transfer (EET) mechanisms in a multiparticle plasmonic nanoantenna system. Specifically, we utilize real-time, time-dependent, density functional tight binding (RT-TDDFTB) to provide a quantum-mechanical description (at an electronic/atomistic level of detail) for characterizing and analyzing these systems, without recourse to classical approximations. We also demonstrate highly long-range electronic couplings in these complex systems and find that the range of these couplings is more than twice the conventional cutoff limit considered by Förster resonance energy transfer (FRET)-based approaches. Furthermore, we attribute these unusually long-ranged electronic couplings to the coherent oscillations of conduction electrons in plasmonic nanoparticles. This long-range nature of plasmonic interactions has important ramifications for EET; in particular, we show that the commonly used “nearest-neighbor” FRET model is inadequate for accurately characterizing EET even in simple plasmonic antenna systems. These findings provide a real-time, quantum-mechanical perspective for understanding EET mechanisms and provide guidance in enhancing plasmonic properties in artificial light-harvesting systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2015

Fabrication of DNA/Hydroxyapatite nanocomposites by simulated body fluid for gene delivery

The hydroxyapatite (HA) formation on the surface of DNA molecules in simulated body fluid (SBF) was examined. The osteoconductivity is estimated using SBF having ion concentrations approximately equal to those of human blood plasma. After immersion for 4 weeks in SBF at 36.5 °C, the HA crystallites possessing 1-14 micrometer in diameter grew on the surface of DNA molecules. The leaf flake-like and spherical shapes morphologies were observed through scanning electron microscopy analysis. Original peaks of both of DNA and HA were characterized by fourier transform infrared spectroscopy. The Ca/P ratio (1.1-1.5) in HA was estimated by energy dispersive X-ray analysis. After biomineralization, the calculated weight ratio of DNA/HA was 18/82 by thermogravimetry/differential thermal analysis. The molecular orbital computer simulation has been used to probe the interaction of DNA with two charge-balancing ions, CaOH{sup +} and CaH{sub 2}PO{sub 4}{sup +}. The adsorption enthalpy of the two ions on DNA having negative value was the evidence for the interface in mineralization of HA in SBF.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗