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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 1,495 records · Page 83
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DOE OSTI2016

Resonance effects in elastic cross sections for electron scattering on pyrimidine: Experiment and theory

Here, we measured differential cross sections for elastic (rotationally integrated) electron scattering on pyrimidine, both as a function of angle up to 180° at electron energies of 1, 5, 10, and 20 eV and as a function of electron energy in the range 0.1–14 eV. The experimental results are compared to the results of the fixed-nuclei Schwinger variational and R-matrix theoretical methods, which reproduce satisfactorily the magnitudes and shapes of the experimental cross sections. The emphasis of the present work is on recording detailed excitation functions revealing resonances in the excitation process. Resonant structures are observed at 0.2, 0.7, and 4.35 eV and calculations for different symmetries confirm their assignment as the $\sim\atop{\chi}$ 2 A 2 , $\sim\atop{A}$ 2 B 1 , and $\sim\atop{B}$ 2 B 1 shape resonances. As a consequence of superposition of coherent resonant amplitudes with background scattering the $\sim\atop{B}$ 2 B 1 shape resonance appears as a peak, a dip, or a step function in the cross sections recorded as a function of energy at different scattering angles and this effect is satisfactorily reproduced by theory. The dip and peak contributions at different scattering angles partially compensate, making the resonance nearly invisible in the integral cross section. Vibrationally integrated cross sections were also measured at 1, 5, 10 and 20 eV and the question of whether the fixed-nuclei cross sections should be compared to vibrationally elastic or vibrationally integrated cross section is discussed.

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

Interaction of atomic and low-energy deuterium with tungsten pre-irradiated with self-ions

Polycrystalline tungsten (W) specimens were pre-irradiated with self-ions to create identical samples with high density of defects up to ∼2.5 μm near the surface. Then, W specimens were exposed to either thermal atomic deuterium (D) beam with an incident energy of ∼0.2 eV or low energy D plasma with the incident energy varied between 5 and 200 eV at different sample temperatures. Each sample was exposed once at certain temperature and fluence. The D migration and accumulation in W were studied post-mortem by nuclear reaction method. It was shown that the rate of the D to occupy radiation-induced defects increases with increasing the incident energy, ion flux, and temperature. Experimental investigation was accompanied by modelling using the rate-equation model. Moreover, the analytical model was developed and benchmarked against numerical model. The calculations of the deuterium diffusion with trapping at radiation-induced defects in tungsten by analytical model are consistent with numerical calculations using rate-equation model. The data of reflection and penetration of atomic and low-energy D were taking from calculations using molecular dynamics (MD) with Juslin interatomic potentials and a binary collision code TRIM. MD calculations show an agreement with a binary collision code TRIM only in a very narrow range of deuterium energies between 1 and 20 eV. Incorporation of the data of reflection and penetration of deuterium in the macroscopic modelling has been done to verify the range of validity of calculations using MD and binary collision code TRIM by comparison of modelling results with experimental data. Modelling results are consistent with experiments using reflection and penetration data of D obtained from TRIM code for incident ion energy above 1 eV. Otherwise, the parameters obtained from MD should be incorporated in the rate-equation model to have a good agreement with the experiments.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Spatial identification of traps in AlGaN/GaN heterostructures by the combination of lateral and vertical electrical stress measurements

We present a methodology and the corresponding experimental results to identify the exact location of the traps that induce hot electron trapping in AlGaN/GaN heterostructures grown on Si substrates. The methodology is based on a combination of lateral and vertical electrical stress measurements employing three ohmic terminals on the test sample structure with different GaN buffer designs. By monitoring the evolution of the lateral current during lateral as well as vertical stress application, we investigate the trapping/detrapping behaviors of the hot electrons and identify that the traps correlated with current degradation are in fact located in the GaN buffer layers. The trap activation energies (0.38–0.39 eV and 0.57–0.59 eV) extracted from either lateral or vertical stress measurements are in good agreement with each other, also confirming the identification. By further comparing the trapping behaviors in two samples with different growth conditions of an unintentionally doped GaN layer, we conclude that the traps are most likely in the unintentionally doped GaN layer but of different origins. It is suggested that the 0.38–0.39 eV trap is related to residual carbon incorporation while the 0.57–0.59 eV trap is correlated with native defects or complexes.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Interface effects in nanometer-thick yttrium iron garnet films studied by magneto-optical spectroscopy

The properties of nanometer-thick yttrium iron garnet (YIG) films are strongly influenced by interfaces. This work employs spectral ellipsometry (SE) and magneto-optic polar Kerr rotation (PKR) to characterize YIG films with thickness, t, from 6 nm to 30 nm grown on Gd 3 Ga 5 O 12 (GGG) substrates oriented parallel to (111) plane. The films display a surface roughness of 0.35 nm or lower. The analysis of the SE data at the photon energies of 1 eV < E < 6.5 eV provided the t and permittivity values. The PKR at 1.3 eV < E < 4.5 eV is reasonably explained with the optical model for the YIG film/GGG substrate system. Even better agreement is achieved by assuming a 1.07-nm-thick layer sandwiched between YIG and GGG that has Fe 3+ sublattice magnetization opposite to that in the YIG volume. This suggests the existence of antiferromagnetic coupling between the Gd 3+ and tetrahedral Fe 3+ .

36 MATERIALS SCIENCE↗
DOE OSTI2016

Time of flight spectrometer for background-free positron annihilation induced Auger electron spectroscopy

We describe a novel spectrometer designed for positron annihilation induced Auger electron spectroscopy employing a time-of-flight spectrometer. The spectrometer’s new configuration enables us to implant monoenergetic positrons with kinetic energies as low as 1.5 eV on the sample while simultaneously allowing for the detection of electrons emitted from the sample surface at kinetic energies ranging from ∼500 eV to 0 eV. The spectrometer’s unique characteristics made it possible to perform (a) first experiments demonstrating the direct transition of a positron from an unbound scattering state to a bound surface state and (b) the first experiments demonstrating that Auger electron spectra can be obtained down to 0 eV without the beam induced secondary electron background obscuring the low energy part of the spectra. Data are presented which show alternative means of estimating positron surface state binding energy and background-free Auger spectra.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2016

Surface ripple evolution by argon ion irradiation in polymers

In this report, an attempt has been made to investigate the morphological evolution of nanoscale surface ripples on aliphatic (polypropylene, PP) and aromatic (polyethylene terephthalate, PET) polymeric substrates irradiated with 50 keV Ar{sup +} ions. The specimens were sputtered at off normal incidence of 30° with 5 × 10{sup 16} Ar{sup +} cm{sup −2}. The topographical features and structural behavior of the specimens were studied using Atomic Force Microscopy (AFM) and UV-Visible spectroscopy techniques, respectively. The Stopping and Range of Ions in Matter simulations were performed to calculate sputtering yield of irradiated PP and PET polymers. Sputtering yield of carbon atoms has been found to be smaller for PP (0.40) as compared to PET (0.73), which is attributed to the different structures of two polymers. AFM analysis demonstrates the evolution of ripple like features with amplitude (2.50 nm) and wavelength (690 nm) on PET while that of lower amplitude (1.50 nm) and higher wavelength (980 nm) on PP specimen. The disorder parameter (Urbach energy) has been found to increase significantly from 0.30 eV to 1.67 eV in case of PP as compared to a lesser increase from 0.35 eV to 0.72 eV in case of PET as revealed by UV-Visible characterization. A mutual correlation between ion beam sputtering induced topographical variations with that of enhancement in the disorder parameter of the specimens has been discussed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Temperature dependent characterization of gallium arsenide X-ray mesa p-i-n photodiodes

Electrical characterization of two GaAs p{sup +}-i-n{sup +} mesa X-ray photodiodes over the temperature range 0 °C to 120 °C together with characterization of one of the diodes as an X-ray detector over the temperature range 0 °C to 60 °C is reported as part of the development of photon counting X-ray spectroscopic systems for harsh environments. The randomly selected diodes were fully etched and unpassivated. The diodes were 200 μm in diameter and had 7 μm thick i layers. The leakage current density was found to increase from (3 ± 1) nA/cm{sup −2} at 0 °C to (24.36 ± 0.05) μA/cm{sup −2} at 120 °C for D1 and from a current density smaller than the uncertainty (0.2 ± 1.2) nA/cm{sup −2} at 0 °C to (9.39 ± 0.02) μA/cm{sup −2} at 120 °C for D2 at the maximum investigated reverse bias (15 V). The best energy resolution (FWHM at 5.9 keV) was achieved at 5 V reverse bias, at each temperature; 730 eV at 0 °C, 750 eV at 20 °C, 770 eV at 40 °C, and 840 eV at 60 °C. It was found that the parallel white noise was the main source of the photopeak broadening only when the detector operated at 60 °C, at 5 V, 10 V, and 15 V reverse bias and at long shaping times (>5 μs), whereas the sum of the dielectric noise and charge trapping noise was the dominant source of noise for all the other spectra.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Boron doped simulated graphene field effect transistor model

Graphene based electronic devices due to its unique properties has transformed electronics. A Graphene Field Effect Transistor (GNRFET) model is simulated in Virtual Nano Lab (VNL) and the calculations are based on density functional theory (DFT). Simulations were performed on this pristine GNRFET model and the transmission spectrum was observed. The graph obtained showed a uniform energy gap of +1 to −1eV and the highest transmission peak at −1.75 eV. To this pristine model of GNRFET, doping was introduced and its effect was seen on the Fermi level obtained in the transmission spectrum. Boron as a dopant was used which showed variations in both the transmission peaks and the energy gap. In this model, first the single boron was substituted in place of carbon and Fermi level showed an energy gap of 1.5 to −0.5eV with the highest transmission peak at −1.3 eV. In another variation in the model, two carbon atoms were replaced by two boron atoms and Fermi level shifted from 2 to 0.25eV. In this observation, the highest transmission peak was observed at −1(approx.). The use of nanoelectronic devices have opened many areas of applications as GFET is an excellent building block for electronic circuits, and is being used in applications such as high-performance frequency doublers and mixers, digital modulators, phase detectors, optoelectronics and spintronics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Synthesis and optical properties of antimony oxide glasses doped with holmium trioxide

Holmium doped lithium-antimony-lead borate glasses having 1 mol% AgNO{sub 3} with composition 50B{sub 2}O{sub 3}-20PbO-25Sb{sub 2}O{sub 3}-5Li{sub 2}O have been prepared using single step melt quenching technique. The XRD spectrum confirms amorphous nature of glasses. The optical absorbance studies were carried out on these glasses. The optical direct band gap energies were found to be in the range of 3.10 eV to 3.31 eV and indirect band gap energies were found to be in the range of 2.28 eV to 3.00 eV. The refractive indexes have been calculated by using Lorentz-Lorenz formula and the calculated values in the range of 2.31 to 2.37.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Electron energy loss spectroscopy of plasmon resonances in titanium nitride thin films

The plasmon resonance characteristics of refractory TiN thin films were analyzed using electron energy-loss spectroscopy (EELS). A bulk plasmon resonance was observed at 2.81 eV and a weaker surface plasmon resonance peak was detected at 2.05 eV. These findings are compared to finite-difference time-domain simulations based on measured optical data. The calculated values for both the bulk and surface resonances (2.74 eV and 2.15 eV, respectively) show reasonable agreement with those measured via EELS. The amplitude of the experimentally observed surface resonance was weaker than that typically encountered in noble metal nanostructures, and this is discussed in the context of electron density and reduced spatial confinement of the resonance mode in the thin-film geometry.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Cohesive energy and structural parameters of binary oxides of groups IIA and IIIB from diffusion quantum Monte Carlo

We have applied the diffusion quantum Monte Carlo (DMC) method to calculate the cohesive energy and the structural parameters of the binary oxides CaO, SrO, BaO, Sc{sub 2}O{sub 3}, Y{sub 2}O{sub 3}, and La{sub 2}O{sub 3}. The aim of our calculations is to systematically quantify the accuracy of the DMC method to study this type of metal oxides. The DMC results were compared with local, semi-local, and hybrid Density Functional Theory (DFT) approximations as well as with experimental measurements. The DMC method yields cohesive energies for these oxides with a mean absolute deviation from experimental measurements of 0.18(2) eV, while with local, semi-local, and hybrid DFT approximations, the deviation is 3.06, 0.94, and 1.23 eV, respectively. For lattice constants, the mean absolute deviations in DMC, local, semi-local, and hybrid DFT approximations are 0.017(1), 0.07, 0.05, and 0.04 Å, respectively. DMC is a highly accurate method, outperforming the DFT approximations in describing the cohesive energies and structural parameters of these binary oxides.

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

Ab initio-informed maximum entropy modeling of rovibrational relaxation and state-specific dissociation with application to the O{sub 2} + O system

Quasi-classical trajectory (QCT) calculations are used to study state-specific ro-vibrational energy exchange and dissociation in the O{sub 2} + O system. Atom-diatom collisions with energy between 0.1 and 20 eV are calculated with a double many body expansion potential energy surface by Varandas and Pais [Mol. Phys. 65, 843 (1988)]. Inelastic collisions favor mono-quantum vibrational transitions at translational energies above 1.3 eV although multi-quantum transitions are also important. Post-collision vibrational favoring decreases first exponentially and then linearly as Δv increases. Vibrationally elastic collisions (Δv = 0) favor small ΔJ transitions while vibrationally inelastic collisions have equilibrium post-collision rotational distributions. Dissociation exhibits both vibrational and rotational favoring. New vibrational-translational (VT), vibrational-rotational-translational (VRT) energy exchange, and dissociation models are developed based on QCT observations and maximum entropy considerations. Full set of parameters for state-to-state modeling of oxygen is presented. The VT energy exchange model describes 22 000 state-to-state vibrational cross sections using 11 parameters and reproduces vibrational relaxation rates within 30% in the 2500–20 000 K temperature range. The VRT model captures 80 × 10{sup 6} state-to-state ro-vibrational cross sections using 19 parameters and reproduces vibrational relaxation rates within 60% in the 5000–15 000 K temperature range. The developed dissociation model reproduces state-specific and equilibrium dissociation rates within 25% using just 48 parameters. The maximum entropy framework makes it feasible to upscale ab initio simulation to full nonequilibrium flow calculations.

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

Formation and annihilation of E4 centers in ZnO: Influence of hydrogen

Hydrothermally grown n-type ZnO bulk samples have been implanted with protons and deuterium ions to fluences in the range of 8 × 10{sup 10} to 8 × 10{sup 11 }cm{sup −2}. The implantations were performed at the temperature of 285 K, and the samples were then analyzed in-situ by deep level transient spectroscopy (DLTS) using a setup connected to the implanter beam line. The concentration of the so-called E4 center, having an apparent energy level at ∼0.57 eV below the conduction edge, is found to increase linearly with the ion fluence and the generation rate is proportional to the elastic energy deposition, as expected for a primary defect. Isothermal annealing of the E4 center at temperatures between 290 and 315 K reveals first-order kinetics with the activation energy of ∼0.6 eV. The annealing rate is strongly enhanced with increasing hydrogen fluence, and a model invoking migration of interstitial hydrogen and subsequent reaction with E4 exhibits close agreement with the experimental data. The rate of electron capture by E4 during the DLTS filling pulse depends on temperature, and it displays a thermal barrier of ∼0.15 eV. Most of these experimental results for E4 conform to the theoretically predicted properties of the oxygen vacancy (V{sub O}) and a tentative assignment of E4 to V{sub O} is made, corroborating previous suggestions in the literature. In particular, the 0.57 eV level is ascribed to the double donor state of V{sub O}.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Synthesis of copper quantum dots by chemical reduction method and tailoring of its band gap

Metallic copper nano particles are synthesized with citric acid and CTAB (cetyltrimethylammonium bromide) as surfactant and chlorides as precursors. The particle size and surface morphology are analyzed by High Resolution Transmission Electron Microscopy. The average size of the nano particle is found to be 3 - 10 nm. The optical absorption characteristics are done by UV-Visible spectrophotometer. From the Tauc plots, the energy band gaps are calculated and because of their smaller size the particles have much higher band gap than the bulk material. The energy band gap is changed from 3.67 eV to 4.27 eV in citric acid coated copper quantum dots and 4.17 eV to 4.52 eV in CTAB coated copper quantum dots.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Bond energies of ThO{sup +} and ThC{sup +}: A guided ion beam and quantum chemical investigation of the reactions of thorium cation with O{sub 2} and CO

Kinetic energy dependent reactions of Th{sup +} with O{sub 2} and CO are studied using a guided ion beam tandem mass spectrometer. The formation of ThO{sup +} in the reaction of Th{sup +} with O{sub 2} is observed to be exothermic and barrierless with a reaction efficiency at low energies of k/k{sub LGS} = 1.21 ± 0.24 similar to the efficiency observed in ion cyclotron resonance experiments. Formation of ThO{sup +} and ThC{sup +} in the reaction of Th{sup +} with CO is endothermic in both cases. The kinetic energy dependent cross sections for formation of these product ions were evaluated to determine 0 K bond dissociation energies (BDEs) of D{sub 0}(Th{sup +}–O) = 8.57 ± 0.14 eV and D{sub 0}(Th{sup +}–C) = 4.82 ± 0.29 eV. The present value of D{sub 0} (Th{sup +}–O) is within experimental uncertainty of previously reported experimental values, whereas this is the first report of D{sub 0} (Th{sup +}–C). Both BDEs are observed to be larger than those of their transition metal congeners, TiL{sup +}, ZrL{sup +}, and HfL{sup +} (L = O and C), believed to be a result of lanthanide contraction. Additionally, the reactions were explored by quantum chemical calculations, including a full Feller-Peterson-Dixon composite approach with correlation contributions up to coupled-cluster singles and doubles with iterative triples and quadruples (CCSDTQ) for ThC, ThC{sup +}, ThO, and ThO{sup +}, as well as more approximate CCSD with perturbative (triples) [CCSD(T)] calculations where a semi-empirical model was used to estimate spin-orbit energy contributions. Finally, the ThO{sup +} BDE is compared to other actinide (An) oxide cation BDEs and a simple model utilizing An{sup +} promotion energies to the reactive state is used to estimate AnO{sup +} and AnC{sup +} BDEs. For AnO{sup +}, this model yields predictions that are typically within experimental uncertainty and performs better than density functional theory calculations presented previously.

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

Strong electroluminescence from direct band and defects in Ge n+/p shallow junctions at room temperature

Strong room temperature electroluminescence with two emission peaks at around 0.786 eV and 0.747 eV from Ge n+/p shallow junctions was reported. The peak at around 0.786 eV comes from direct band luminescence (DBL) in n + Ge regions, while the peak fixing at 0.747 eV is resulted from defects induced by ion implantation. Heavy n-type doping in Ge renders realization of strong defect-related luminescence (DRL) feasible. The peak intensity ratio of DRL/DBL decreases with increase of injection current since more electrons are filled in Γ valley. Above all, the Ge n+/p shallow junction is fully compatible with the source and drain in Ge metal-oxide-semiconductor field effect transistors.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

A new streaked soft x-ray imager for the National Ignition Facility

Here, a new streaked soft x-ray imager has been designed for use on high energy-density (HED) physics experiments at the National Ignition Facility based at the Lawrence Livermore National Laboratory. This streaked imager uses a slit aperture, single shallow angle reflection from a nickel mirror, and soft x-ray filtering to, when coupled to one of the NIF’s x-ray streak cameras, record a 4× magnification, one-dimensional image of an x-ray source with a spatial resolution of less than 90 μm. The energy band pass produced depends upon the filter material used; for the first qualification shots, vanadium and silver-on-titanium filters were used to gate on photon energy ranges of approximately 300–510 eV and 200–400 eV, respectively. A two-channel version of the snout is available for x-ray sources up to 1 mm and a single-channel is available for larger sources up to 3 mm. Both the one and two-channel variants have been qualified on quartz wire and HED physics target shots.

42 ENGINEERING↗
DOE OSTI2016

Construction and performance of combustion beamline at NSRL

An undulator-based VUV beamline BL03U is constructed at the National Synchrotron Radiation Laboratory. Optical design and performance test results are presented in this paper. The monochromator is a Czerny–Turner configuration with a toroidal collimating mirror, two plane gratings, and a toroidal focusing mirror. Plane gratings with line densities of 200 and 400 l/mm are used to cover the photon energy range of 5–21 eV. A gas absorption spectrum is used to evaluate the beamline performance. The photon energy resolving power (E/ΔE) of the beamline is approximately 3900 at 7.3 eV for the 200 l/mm grating and 4200 at 14.6 eV for the 400 l/mm grating. The photon flux is approximately 5×10{sup 12} photons/s/300 mA at energy of 10 eV.

43 PARTICLE ACCELERATORS↗