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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 1,009 records · Page 56
All sourcesNASA NTRSDOE OSTI
DOE OSTI2013

Light focusing using epsilon-near-zero metamaterials

We present a strategy of focusing light using epsilon-near-zero metamaterials with embedded dielectric cylinder. The focusing mechanism is analytically investigated, and its accuracy is substantiated by rigorous full-wave simulations. It is found that the focusing intensity is highly depend on the embedded medium and its size, and the magnetic field amplitude of the focused beam itself can reach as high as 98.2 times the incident field. Owing to its versatility, the proposed light focusing system is sure to find applications in fields such as bio-sensing and in nonlinear optics.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Heat flux modeling using ion drift effects in DIII-D H-mode plasmas with resonant magnetic perturbations

The heat flux patterns measured in low-collisionality DIII-D H-mode plasmas strongly deviate from simultaneously measured CII emission patterns, used as indicator of particle flux, during applied resonant magnetic perturbations. While the CII emission clearly shows typical striations, which are similar to magnetic footprint patterns obtained from vacuum field line tracing, the heat flux is usually dominated by one large peak at the strike point position. The vacuum approximation, which only considers applied magnetic fields and neglects plasma response and plasma effects, cannot explain the shape of the observed heat flux pattern. One possible explanation is the effect of particle drifts. This is included in the field line equations and the results are discussed with reference to the measurement. Electrons and ions show different drift motions at thermal energy levels in a guiding center approximation. While electrons hardly deviate from the field lines, ions can drift several centimetres away from field line flux surfaces. A model is presented in which an ion heat flux, based on the ion drift motion from various kinetic energies as they contribute to a thermal Maxwellian distribution, is calculated. The simulated heat flux is directly compared to measurements with a varying edge safety factor q{sub 95}. This analysis provides evidence for the dominate effect of high-energy ions in carrying heat from the plasma inside the separatrix to the target. High-energy ions are deposited close to the unperturbed strike line, while low-energy ions can travel into the striated magnetic topology.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

Domain wall motion and electromechanical strain in lead-free piezoelectrics: Insight from the model system (1 - x)Ba(Zr 0.2 Ti 0.8 )O 3 -x(Ba 0.7 Ca 0.3 )TiO 3 using in situ high-energy X-ray diffraction during application of electric fields

The piezoelectric compositions (1 - x)Ba(Zr 0.2 Ti 0.8 )O 3 –x(Ba 0.7 Ca 0.3 )TiO 3 (BZT-xBCT) span a model lead-free morphotropic phase boundary (MPB) between room temperature rhombohedral and tetragonal phases at approximately x = 0.5. In the present work, in situ X-ray diffraction measurements during electric field application are used to elucidate the origin of electromechanical strain in several compositions spanning the tetragonal compositional range 0.6 ≤ x ≤ 0.9. As BCT concentration decreases towards the MPB, the tetragonal distortion (given by c/a-1) decreases concomitantly with an increase in 90° domain wall motion. The increase in observed macroscopic strain is predominantly attributed to the increased contribution from 90° domain wall motion. The results demonstrate that domain wall motion is a significant factor in achieving high strain and piezoelectric coefficients in lead-free polycrystalline piezoelectrics.

Tutuncu, Goknur↗
DOE OSTI2014

Study of dynamic properties for NaK binary liquid alloy using first principle and theoretical predictions of isothermal bulk modulus using elastic constants

Study of atomic motions in the binary liquid alloys have been studied in terms of dynamical variables like velocity auto correlation, power spectrum and mean square displacement. Elastic constants and isothermal bulk modulus have been calculated to see the effeectiveness of ab-initio pseudopotentials which has been used in this paper. This appraoch is free from the fitting parameters and results obtained using this appraoch have been found very close to the average values.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Measurements of electron density profiles using an angular filter refractometer

A novel diagnostic technique, angular filter refractometry (AFR), has been developed to characterize high-density, long-scale-length plasmas relevant to high-energy-density physics experiments. AFR measures plasma densities up to 10{sup 21} cm{sup −3} with a 263-nm probe laser and is used to study the plasma expansion from CH foil and spherical targets that are irradiated with ∼9 kJ of ultraviolet (351-nm) laser energy in a 2-ns pulse. The data elucidate the temporal evolution of the plasma profile for the CH planar targets and the dependence of the plasma profile on target radius for CH spheres.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

Computing the reconnection rate in turbulent kinetic layers by using electron mixing to identify topology

Three-dimensional kinetic simulations of magnetic reconnection for parameter regimes relevant to the magnetopause current layer feature the development of turbulence, driven by the magnetic and velocity shear, and dominated by coherent structures including flux ropes, current sheets, and flow vortices. Here, we propose a new approach for computing the global reconnection rate in the presence of this complexity. The mixing of electrons originating from separate sides of the magnetopause layer is used as a proxy to rapidly identify the magnetic topology and track the evolution of magnetic flux. The details of this method are illustrated for an asymmetric current layer relevant to the subsolar magnetopause and for a flow shear dominated layer relevant to the lower latitude magnetopause. While the three-dimensional reconnection rates show a number of interesting differences relative to the corresponding two-dimensional simulations, the time scale for the energy conversion remains very similar. These results suggest that the mixing of field lines between topologies is more easily influenced by kinetic turbulence than the physics responsible for the energy conversion.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

Polarimetry diagnostic on OMEGA EP using a 10-ps, 263-nm probe beam

A polarimetry diagnostic was built and characterized for magnetic-field measurements in laser-plasma experiments on the OMEGA EP laser. This diagnostic was built into the existing 4ω (263-nm) probe system that employs a 10-ps laser pulse collected with an f/4 imaging system. The diagnostic measures the rotation of the probe beam's polarization. The polarimeter uses a Wollaston prism to split the probe beam into orthogonal polarization components. Spatially localized intensity variations between images indicate polarization rotation. Magnetic fields can be calculated by combining the polarimetry data with the measured plasma density profile obtained from angular filter refractometry.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2014

Soft x-ray backlighting of cryogenic implosions using a narrowband crystal imaging system (invited)

A high-performance cryogenic DT inertial confinement fusion implosion experiment is an especially challenging backlighting configuration because of the high self-emission of the core at stagnation and the low opacity of the DT shell. High-energy petawatt lasers such as OMEGA EP promise significantly improved backlighting capabilities by generating high x-ray intensities and short emission times. A narrowband x-ray imager with an astigmatism-corrected bent quartz crystal for the Si He{sub α} line at ∼1.86 keV was developed to record backlit images of cryogenic direct-drive implosions. A time-gated recording system minimized the self-emission of the imploding target. A fast target-insertion system capable of moving the backlighter target ∼7 cm in ∼100 ms was developed to avoid interference with the cryogenic shroud system. With backlighter laser energies of ∼1.25 kJ at a 10-ps pulse duration, the radiographic images show a high signal-to-background ratio of >100:1 and a spatial resolution of the order of 10 μm. The backlit images can be used to assess the symmetry of the implosions close to stagnation and the mix of ablator material into the dense shell.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2014

Note: Loading method of molecular fluorine using x-ray induced chemistry

We have successfully loaded molecular fluorine into a diamond anvil cell at high pressure using the synchrotron x-ray induced decomposition of perfluorohexane (C{sub 6}F{sub 14}). “White” x-ray radiation from the Advanced Photon Source was used to initiate the chemical decomposition of C{sub 6}F{sub 14}, which resulted in the in situ production of F{sub 2} as verified via Raman spectroscopy. Due to the toxic nature of fluorine, this method will offer significant advantages in the ability to easily load a relatively nontoxic and inert substance into a chamber (such as a diamond anvil cell) that, when sealed with other reactants and irradiate with hard x-rays (>7 keV), releases highly reactive and toxic fluorine into the sample/reaction chamber to enable novel chemical synthesis under isolated and/or extreme conditions.

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

Particle dispersion in homogeneous turbulence using the one-dimensional turbulence model

Lagrangian particle dispersion is studied using the one-dimensional turbulence (ODT) model in homogeneous decaying turbulence configurations. The ODT model has been widely and successfully applied to a number of reacting and nonreacting flow configurations, but only limited application has been made to multiphase flows. Here, we present a version of the particle implementation and interaction with the stochastic and instantaneous ODT eddy events. The model is characterized by comparison to experimental data of particle dispersion for a range of intrinsic particle time scales and body forces. Particle dispersion, velocity, and integral time scale results are presented. The particle implementation introduces a single model parameter β{sub p}, and sensitivity to this parameter and behavior of the model are discussed. Good agreement is found with experimental data and the ODT model is able to capture the particle inertial and trajectory crossing effects. These results serve as a validation case of the multiphase implementations of ODT for extensions to other flow configurations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Characterization of radiation beams used to determinate the correction factor for a CyberKnife® unit reference field using ionization chambers

This paper aimed to characterize a 6 MV x-ray beam from a Varian® iX linear accelerator in order to obtain the correction factors needed by the IAEA/AAPM new formalism{sup 1}. The experiments were performed in a liquid water phantom under different irradiation conditions: a) Calibration of the reference field of 10 cm × 10 cm at 90 cm SSD and 10 cm depth was carried out according to the TRS-398 protocol using three ionization chambers (IC) calibrated in different reference laboratory and b) Measurement of the absorbed dose rate at 70 cm SSD and 10 cm depth in a 10 cm × 10 cm and 5.4 cm × 5.4 cm fields was obtained in order to simulate the CyberKnife® conditions where maximum distance between the source and the detector is equal to 80 cm and the maximum field size is 6 cm diameter. Depending where the IC was calibrated, differences between 0.16% and 2.24% in the absorbed dose rate measured in the 10 cm × 10 cm field at 90 cm SSD were observed, while for the measurements at 70 cm SSD, differences between 1.27% and 3.88% were obtained. For the 5.4 cm × 5.4 cm field, the absorbed dose measured with the three ICs varies between 1.37% and 3.52%. The increase in the difference on the absorbed dose when decreasing the SSD could possibly be associated to scattering radiation generated from the collimators and/or the energy dependence of the ionization chambers to low-energy radiation. The results presented in this work suggest the importance of simulating the CyberKnife® conditions using other linear accelerator for obtaining the correction factors as proposed by the IAEA/AAPM new formalism in order to measure the absorbed dose with acceptable accuracy.

43 PARTICLE ACCELERATORS↗
DOE OSTI2014

Use of a radial self-field diode geometry for intense pulsed ion beam generation at 6 MeV on Hermes III

We investigate the generation of intense pulsed focused ion beams at the 6 MeV level using an inductive voltage adder (IVA) pulsed-power generator, which employs a magnetically insulated transmission line (MITL). Such IVA machines typical run at an impedance of few tens of Ohms. Previous successful intense ion beam generation experiments have often featured an “axial” pinch-reflex ion diode (i.e., with an axial anode-cathode gap) and operated on a conventional Marx generator/water line driver with an impedance of a few Ohms and no need for an MITL. The goals of these experiments are to develop a pinch-reflex ion diode geometry that has an impedance to efficiently match to an IVA, produces a reasonably high ion current fraction, captures the vacuum electron current flowing forward in the MITL, and focuses the resulting ion beam to small spot size. A new “radial” pinch-reflex ion diode (i.e., with a radial anode-cathode gap) is found to best demonstrate these properties. Operation in both positive and negative polarities was undertaken, although the negative polarity experiments are emphasized. Particle-in-cell (PIC) simulations are consistent with experimental results indicating that, for diode impedances less than the self-limited impedance of the MITL, almost all of the forward-going IVA vacuum electron flow current is incorporated into the diode current. PIC results also provide understanding of the diode-impedance and ion-focusing properties of the diode. In addition, a substantial high-energy ion population is also identified propagating in the “reverse” direction, i.e., from the back side of the anode foil in the electron beam dump.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Restricted Hartree Fock using complex-valued orbitals: A long-known but neglected tool in electronic structure theory

Restricted Hartree Fock using complex-valued orbitals (cRHF) is studied. We introduce an orbital pairing theorem, with which we obtain a concise connection between cRHF and real-valued RHF, and use it to uncover the close relationship between cRHF, unrestricted Hartree Fock, and generalized valence bond perfect pairing. This enables an intuition for cRHF, contrasting with the generally unintuitive nature of complex orbitals. We also describe an efficient computer implementation of cRHF and its corresponding stability analysis. By applying cRHF to the Be + H{sub 2} insertion reaction, a Woodward-Hoffmann violating reaction, and a symmetry-driven conical intersection, we demonstrate in genuine molecular systems that cRHF is capable of removing certain potential energy surface singularities that plague real-valued RHF and related methods. This complements earlier work that showed this capability in a model system. We also describe how cRHF is the preferred RHF method for certain radicaloid systems like singlet oxygen and antiaromatic molecules. For singlet O{sub 2}, we show that standard methods fail even at the equilibrium geometry. An implication of this work is that, regardless of their individual efficacies, cRHF solutions to the HF equations are fairly commonplace.

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

On the use of Abelian point group symmetry in density-fitted local MP2 using various types of virtual orbitals

Electron correlation methods based on symmetry-adapted canonical Hartree-Fock orbitals can be speeded up significantly in the well known group theoretical manner, using the fact that integrals vanish unless the integrand is totally symmetric. In contrast to this, local electron correlation methods cannot benefit from such simplifications, since the localized molecular orbitals (LMOs) generally do not transform according to irreducible representations of the underlying point group symmetry. Instead, groups of LMOs become symmetry-equivalent and this can be exploited to accelerate local calculations. We describe an implementation of such a symmetry treatment for density-fitted local Møller-Plesset perturbation theory, using various types of virtual orbitals: Projected atomic orbitals, orbital specific virtuals, and pair natural orbitals. The savings by the symmetry treatment are demonstrated by calculations for several large molecules having different point group symmetries. Benchmarks for the parallel execution efficiency of our method are also presented.

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

Three-dimensional simulation of H-mode plasmas with localized divertor impurity injection on Alcator C-Mod using the edge transport code EMC3-EIRENE

Experiments in Alcator C-Mod to assess the level of toroidal asymmetry in divertor conditions resulting from poloidally and toroidally localized extrinsic impurity gas seeding show a weak toroidal peaking (∼1.1) in divertor electron temperatures for high-power enhanced D-alpha H-mode plasmas. This is in contrast to similar experiments in Ohmically heated L-mode plasmas, which showed a clear toroidal modulation in the divertor electron temperature. Modeling of these experiments using the 3D edge transport code EMC3-EIRENE [Y. Feng et al., J. Nucl. Mater. 241, 930 (1997)] qualitatively reproduces these trends, and indicates that the different response in the simulations is due to the ionization location of the injected nitrogen. Low electron temperatures in the private flux region (PFR) in L-mode result in a PFR plasma that is nearly transparent to neutral nitrogen, while in H-mode the impurities are ionized in close proximity to the injection location, with this latter case yielding a largely axisymmetric radiation pattern in the scrape-off-layer. The consequences for the ITER gas injection system are discussed. Quantitative agreement with the experiment is lacking in some areas, suggesting potential areas for improving the physics model in EMC3-EIRENE.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Assessment of ion kinetic effects in shock-driven inertial confinement fusion implosions using fusion burn imaging

The significance and nature of ion kinetic effects in D{sup 3}He-filled, shock-driven inertial confinement fusion implosions are assessed through measurements of fusion burn profiles. Over this series of experiments, the ratio of ion-ion mean free path to minimum shell radius (the Knudsen number, N{sub K}) was varied from 0.3 to 9 in order to probe hydrodynamic-like to strongly kinetic plasma conditions; as the Knudsen number increased, hydrodynamic models increasingly failed to match measured yields, while an empirically-tuned, first-step model of ion kinetic effects better captured the observed yield trends [Rosenberg et al., Phys. Rev. Lett. 112, 185001 (2014)]. Here, spatially resolved measurements of the fusion burn are used to examine kinetic ion transport effects in greater detail, adding an additional dimension of understanding that goes beyond zero-dimensional integrated quantities to one-dimensional profiles. In agreement with the previous findings, a comparison of measured and simulated burn profiles shows that models including ion transport effects are able to better match the experimental results. In implosions characterized by large Knudsen numbers (N{sub K} ∼ 3), the fusion burn profiles predicted by hydrodynamics simulations that exclude ion mean free path effects are peaked far from the origin, in stark disagreement with the experimentally observed profiles, which are centrally peaked. In contrast, a hydrodynamics simulation that includes a model of ion diffusion is able to qualitatively match the measured profile shapes. Therefore, ion diffusion or diffusion-like processes are identified as a plausible explanation of the observed trends, though further refinement of the models is needed for a more complete and quantitative understanding of ion kinetic effects.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Fragment approach to constrained density functional theory calculations using Daubechies wavelets

In a recent paper, we presented a linear scaling Kohn-Sham density functional theory (DFT) code based on Daubechies wavelets, where a minimal set of localized support functions are optimized in situ and therefore adapted to the chemical properties of the molecular system. Thanks to the systematically controllable accuracy of the underlying basis set, this approach is able to provide an optimal contracted basis for a given system: accuracies for ground state energies and atomic forces are of the same quality as an uncontracted, cubic scaling approach. This basis set offers, by construction, a natural subset where the density matrix of the system can be projected. In this paper, we demonstrate the flexibility of this minimal basis formalism in providing a basis set that can be reused as-is, i.e., without reoptimization, for charge-constrained DFT calculations within a fragment approach. Support functions, represented in the underlying wavelet grid, of the template fragments are roto-translated with high numerical precision to the required positions and used as projectors for the charge weight function. We demonstrate the interest of this approach to express highly precise and efficient calculations for preparing diabatic states and for the computational setup of systems in complex environments.

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

Strain mapping at nanometer resolution using advanced nano-beam electron diffraction

In this work, we report on the development of a nanometer scale strain mapping technique by means of scanning nano-beam electron diffraction. Only recently possible due to fast acquisition with a direct electron detector, this technique allows for strain mapping with a high precision of 0.1% at a lateral resolution of 1 nm for a large field of view reaching up to 1 μm. We demonstrate its application to a technologically relevant strain-engineered GaAs/GaAsP hetero-structure and show that the method can even be applied to highly defected regions with substantial changes in local crystal orientation. Strain maps derived from atomically resolved scanning transmission electron microscopy images were used to validate the accuracy, precision and resolution of this versatile technique.

36 MATERIALS SCIENCE↗