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At least 793 records · Page 44
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Atomic configuration of irradiation-induced planar defects in 3C-SiC

The atomic configuration of irradiation-induced planar defects in single crystal 3C-SiC at high irradiation temperatures was shown in this research. A spherical aberration corrected scanning transmission electron microscope provided images of individual silicon and carbon atoms by the annular bright-field (ABF) method. Two types of irradiation-induced planar defects were observed in the ABF images including the extrinsic stacking fault loop with two offset Si-C bilayers and the intrinsic stacking fault loop with one offset Si-C bilayer. The results are in good agreement with images simulated under identical conditions.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Calculation of state-to-state cross sections for triatomic reaction by the multi-configuration time-dependent Hartree method

A framework for quantum state-to-state integral and differential cross sections of triatomic reactive scattering using the Multi-Configuration Time-Dependent Hartree (MCTDH) method is introduced, where a modified version of the Heidelberg MCTDH package is applied. Parity of the system is adopted using only non-negative helicity quantum numbers, which reduces the basis set size of the single particle functions in angular degree of freedom almost by half. The initial wave packet is constructed in the space-fixed frame, which can accurately account for the centrifugal potential. By using the reactant-coordinate-based method, the product state-resolved information can be accurately extracted. Test calculations are presented for the H + H{sub 2} reactive scattering. This work demonstrates the capability of the MCTDH method for extracting accurate state-to-state integral and differential cross sections. As an efficient scheme for high-dimensional problems, the MCTDH method may be promising for the study of product state-resolved cross sections for polyatomic reactive systems.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2014

Design of a fully-fiber multi-chord interferometer and a new phase-shift demodulation method for field-reversed configuration

A 633 nm laser interferometer has been designed based on a novel concept, which, without the acousto-optic modulator or the demodulator circuit, adopts the fibers to connect all elements except photodetectors and oscilloscope in this system to make it more compact, portable, and efficient. The noteworthy feature is to mathematically compare the two divided interference signals, which have the same phase-shift caused by the electron density but possess the different initial phase and low angular frequencies. It is possible to read the plasma density directly on the oscilloscope by our original mathematic demodulation method without a camera. Based on the Abel inversion algorithm, the radial electron density profiles versus time can be obtained by using the multi-chord system. The designed measurable phase shift ranges from 0 to 2π rad corresponding to the maximum line integral of electron density less than 3.5 × 10{sup 17} cm{sup −2}, and the phase accuracy is about 0.017 rad corresponding to the line integral of electron density accuracy of 1 × 10{sup 15} cm{sup −2}. After the construction of eight-chord interferometer, it will provide the detailed time resolved information of the spatial distribution of the electron density in the field-reversed configuration (FRC) plasma target produced by the “Yingguang-1” programmed-discharge device, which is being constructed in the Key Laboratory of Pulsed Power, China Academy of Engineering Physics.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2014

The structural diversity of ABS{sub 3} compounds with d{sup 0} electronic configuration for the B-cation

We use first-principles density functional theory within the local density approximation to ascertain the ground state structure of real and theoretical compounds with the formula ABS{sub 3} (A = K, Rb, Cs, Ca, Sr, Ba, Tl, Sn, Pb, and Bi; and B = Sc, Y, Ti, Zr, V, and Nb) under the constraint that B must have a d{sup 0} electronic configuration. Our findings indicate that none of these AB combinations prefer a perovskite ground state with corner-sharing BS{sub 6} octahedra, but that they prefer phases with either edge- or face-sharing motifs. Further, a simple two-dimensional structure field map created from A and B ionic radii provides a neat demarcation between combinations preferring face-sharing versus edge-sharing phases for most of these combinations. We then show that by modifying the common Goldschmidt tolerance factor with a multiplicative term based on the electronegativity difference between A and S, the demarcation between predicted edge-sharing and face-sharing ground state phases is enhanced. We also demonstrate that, by calculating the free energy contribution of phonons, some of these compounds may assume multiple phases as synthesis temperatures are altered, or as ambient temperatures rise or fall.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Overview of C-2 field-reversed configuration experiment plasma diagnostics

A comprehensive diagnostic suite for field-reversed configuration (FRC) plasmas has been developed and installed on the C-2 device at Tri Alpha Energy to investigate the dynamics of FRC formation as well as to understand key FRC physics properties, e.g., confinement and stability, throughout a discharge. C-2 is a unique, large compact-toroid merging device that produces FRC plasmas partially sustained for up to ∼5 ms by neutral-beam (NB) injection and end-on plasma-guns for stability control. Fundamental C-2 FRC properties are diagnosed by magnetics, interferometry, Thomson scattering, spectroscopy, bolometry, reflectometry, and NB-related fast-ion/neutral diagnostics. These diagnostics (totaling >50 systems) are essential to support the primary goal of developing a deep understanding of NB-driven FRCs.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2014

Calculation of the vibrational excited states of malonaldehyde and their tunneling splittings with the multi-configuration time-dependent Hartree method

We report energies and tunneling splittings of vibrational excited states of malonaldehyde which have been obtained using full dimensional quantum mechanical calculations. To this end we employed the multi configuration time-dependent Hartree method. The results have been obtained using a recently published potential energy surface [Y. Wang, B. J. Braams, J. M. Bowman, S. Carter, and D. P. Tew, J. Chem. Phys. 128, 224314 (2008)] which has been brought into a suitable form by a modified version of the n-mode representation which was used with two different arrangements of coordinates. The relevant terms of the expansion have been identified with a Metropolis algorithm and a diffusion Monte-Carlo technique, respectively.

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

Langmuir probe diagnostic suite in the C-2 field-reversed configuration

Several in situ probes have been designed and implemented into the diagnostic array of the C-2 field-reversed configuration (FRC) at Tri Alpha Energy [M. Tuszewski et al. (the TAE Team), Phys. Rev. Lett. 108, 255008 (2012)]. The probes are all variations on the traditional Langmuir probe. They include linear arrays of triple probes, linear arrays of single-tipped swept probes, a multi-faced Gundestrup probe, and an ion-sensitive probe. The probes vary from 5 to 7 mm diameter in size to minimize plasma perturbations. They also have boron nitride outer casings that prevent unwanted electrical breakdown and reduce the introduction of impurities. The probes are mounted on motorized linear-actuators allowing for programmatic scans of the various plasma parameters over the course of several shots. Each probe has a custom set of electronics that allows for measurement of the desired signals. High frequency ( > 5MHz) analog optical-isolators ensure that plasma parameters can be measured at sub-microsecond time scales while providing electrical isolation between machine and data acquisition systems. With these probes time-resolved plasma parameters (temperature, density, spatial potential, flow, and electric field) can be directly/locally measured in the FRC jet and edge/scrape-off layer.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2014

Analytic derivative couplings for spin-flip configuration interaction singles and spin-flip time-dependent density functional theory

We revisit the calculation of analytic derivative couplings for configuration interaction singles (CIS), and derive and implement these couplings for its spin-flip variant for the first time. Our algorithm is closely related to the CIS analytic energy gradient algorithm and should be straightforward to implement in any quantum chemistry code that has CIS analytic energy gradients. The additional cost of evaluating the derivative couplings is small in comparison to the cost of evaluating the gradients for the two electronic states in question. Incorporation of an exchange-correlation term provides an ad hoc extension of this formalism to time-dependent density functional theory within the Tamm-Dancoff approximation, without the need to invoke quadratic response theory or evaluate third derivatives of the exchange-correlation functional. Application to several different conical intersections in ethylene demonstrates that minimum-energy crossing points along conical seams can be located at substantially reduced cost when analytic derivative couplings are employed, as compared to use of a branching-plane updating algorithm that does not require these couplings. Application to H{sub 3} near its D{sub 3h} geometry demonstrates that correct topology is obtained in the vicinity of a conical intersection involving a degenerate ground state.

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

Nature of red luminescence band in research-grade ZnO single crystals: A “self-activated” configurational transition

By implanting Zn{sup +} ions into research-grade intentionally undoped ZnO single crystal for facilitating Zn interstitials (Zn{sub i}) and O vacancies (V{sub O}) which is revealed by precise X-Ray diffraction rocking curves, we observe an apparent broad red luminescence band with a nearly perfect Gaussian lineshape. This red luminescence band has the zero phonon line at ∼2.4 eV and shows distinctive lattice temperature dependence which is well interpreted with the configurational coordinate model. It also shows a low “kick out” thermal energy and small thermal quenching energy. A “self-activated” optical transition between a shallow donor and the defect center of Zn{sub i}-V{sub O} complex or V{sub Zn}V{sub O} di-vacancies is proposed to be responsible for the red luminescence band. Accompanied with the optical transition, large lattice relaxation simultaneously occurs around the center, as indicated by the generation of multiphonons.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Improving the efficiency of configurational-bias Monte Carlo: A density-guided method for generating bending angle trials for linear and branched molecules

A new method has been developed to generate bending angle trials to improve the acceptance rate and the speed of configurational-bias Monte Carlo. Whereas traditionally the trial geometries are generated from a uniform distribution, in this method we attempt to use the exact probability density function so that each geometry generated is likely to be accepted. In actual practice, due to the complexity of this probability density function, a numerical representation of this distribution function would be required. This numerical table can be generated a priori from the distribution function. This method has been tested on a united-atom model of alkanes including propane, 2-methylpropane, and 2,2-dimethylpropane, that are good representatives of both linear and branched molecules. It has been shown from these test cases that reasonable approximations can be made especially for the highly branched molecules to reduce drastically the dimensionality and correspondingly the amount of the tabulated data that is needed to be stored. Despite these approximations, the dependencies between the various geometrical variables can be still well considered, as evident from a nearly perfect acceptance rate achieved. For all cases, the bending angles were shown to be sampled correctly by this method with an acceptance rate of at least 96% for 2,2-dimethylpropane to more than 99% for propane. Since only one trial is required to be generated for each bending angle (instead of thousands of trials required by the conventional algorithm), this method can dramatically reduce the simulation time. The profiling results of our Monte Carlo simulation code show that trial generation, which used to be the most time consuming process, is no longer the time dominating component of the simulation.

2-2-DIMETHYLPROPANE↗
DOE OSTI2014

Fusion proton diagnostic for the C-2 field reversed configuration

Measurements of the flux of fusion products from high temperature plasmas provide valuable insights into the ion energy distribution, as the fusion reaction rate is a very sensitive function of ion energy. In C-2, where field reversed configuration plasmas are formed by the collision of two compact toroids and partially sustained by high power neutral beam injection [M. Binderbauer et al., Phys. Rev. Lett. 105, 045003 (2010); M. Tuszewski et al., Phys. Rev. Lett. 108, 255008 (2012)], measurements of DD fusion neutron flux are used to diagnose ion temperature and study fast ion confinement and dynamics. In this paper, we will describe the development of a new 3 MeV proton detector that will complement existing neutron detectors. The detector is a large area (50 cm{sup 2}), partially depleted, ion implanted silicon diode operated in a pulse counting regime. While the scintillator-based neutron detectors allow for high time resolution measurements (∼100 kHz), they have no spatial or energy resolution. The proton detector will provide 10 cm spatial resolution, allowing us to determine if the axial distribution of fast ions is consistent with classical fast ion theory or whether anomalous scattering mechanisms are active. We will describe in detail the diagnostic design and present initial data from a neutral beam test chamber.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2014

Two-dimensional interpreter for field-reversed configurations

An interpretive method is developed for extracting details of the fully two-dimensional (2D) “internal” structure of field-reversed configurations (FRC) from common diagnostics. The challenge is that only external and “gross” diagnostics are routinely available in FRC experiments. Inferring such critical quantities as the poloidal flux and the particle inventory has commonly relied on a theoretical construct based on a quasi-one-dimensional approximation. Such inferences sometimes differ markedly from the more accurate, fully 2D reconstructions of equilibria. An interpreter based on a fully 2D reconstruction is needed to enable realistic within-the-shot tracking of evolving equilibrium properties. Presented here is a flexible equilibrium reconstruction with which an extensive data base of equilibria was constructed. An automated interpreter then uses this data base as a look-up table to extract evolving properties. This tool is applied to data from the FRC facility at Tri Alpha Energy. It yields surprising results at several points, such as the inferences that the local β (plasma pressure/external magnetic pressure) of the plasma climbs well above unity and the poloidal flux loss time is somewhat longer than previously thought, both of which arise from full two-dimensionality of FRCs.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

Note: Enhanced production of He{sup +} from the Versatile Ion Source (VIS) in off-resonance configuration

The Versatile Ion Source (VIS) is a microwave discharge ion source installed at INFN-LNS and here used as test-bench for the production of high intensity low emittance proton beams and for studies on plasma physics. A series of measurements have been carried out with VIS in order to test the source with light ions. In particular a He{sup +} beam has been characterized in terms of plasma discharge parameters. The experiment has been triggered by the observation of X-radiation emission from the plasma for some configuration of the magnetic field profile. The plasma electron energy distribution function is in fact modified when in some regions of the plasma chamber under-resonance discharge takes place, fulfilling the condition that allows the electromagnetic wave to electrostatic wave conversion. These tests allowed obtaining more than 50 mA of He{sup +} beams.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2014

Effect of geometrical configuration of radioactive sources on radiation intensity in beta-voltaic nuclear battery system: A preliminary result

It is known that one main problem in the application of beta-voltaic nuclear battery system is its low efficiency. The efficiency of the beta-voltaic nuclear battery system mainly depends on three aspects: source of radioactive radiation, interface between materials in the system and process of converting electron-hole pair to electric current in the semiconductor material. In this work, we show the effect of geometrical configuration of radioactive sources on radiation intensity of beta-voltaic nuclear battery system.

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2014

An efficient computational scheme for electronic excitation spectra of molecules in solution using the symmetry-adapted cluster–configuration interaction method: The accuracy of excitation energies and intuitive charge-transfer indices

Solvent effects on electronic excitation spectra are considerable in many situations; therefore, we propose an efficient and reliable computational scheme that is based on the symmetry-adapted cluster-configuration interaction (SAC-CI) method and the polarizable continuum model (PCM) for describing electronic excitations in solution. The new scheme combines the recently proposed first-order PCM SAC-CI method with the PTE (perturbation theory at the energy level) PCM SAC scheme. This is essentially equivalent to the usual SAC and SAC-CI computations with using the PCM Hartree-Fock orbital and integrals, except for the additional correction terms that represent solute-solvent interactions. The test calculations demonstrate that the present method is a very good approximation of the more costly iterative PCM SAC-CI method for excitation energies of closed-shell molecules in their equilibrium geometry. This method provides very accurate values of electric dipole moments but is insufficient for describing the charge-transfer (CT) indices in polar solvent. The present method accurately reproduces the absorption spectra and their solvatochromism of push-pull type 2,2{sup ′}-bithiophene molecules. Significant solvent and substituent effects on these molecules are intuitively visualized using the CT indices. The present method is the simplest and theoretically consistent extension of SAC-CI method for including PCM environment, and therefore, it is useful for theoretical and computational spectroscopy.

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

On the relationship factor between the PV module temperature and the solar radiation on it for various BIPV configurations

Temperatures of c-Si, pc-Si and a-Si PV modules making part of a roof in a building or hanging outside windows with various inclinations were measured with respect to the Intensity of the solar radiation on them under various environmental conditions. A relationship coefficient f was provided whose values are compared to those from a PV array operating in a free standing mode on a terrace. A theoretical model to predict f was elaborated. According to the analysis, the coefficient f takes higher values for PV modules embedded on a roof compared to the free standing PV array. The wind effect is much stronger for the free standing PV than for any BIPV configuration, either the PV is part of the roof, or placed upon the roof, or is placed outside a window like a shadow hanger. The f coefficient depends on various parameters such as angle of inclination, wind speed and direction, as well as solar radiation. For very low wind speeds the effect of the angle of inclination, β, of the PV module with respect to the horizontal on PV temperature is clear. As the wind speed increases, the heat transfer from the PV module shifts from natural flow to forced flow and this effect vanishes. The coefficient f values range from almost 0.01 m{sup 2°}C/W for free standing PV arrays at strong wind speeds, v{sub W}>7m/s, up to around 0.05 m{sup 2°}C/W for the case of flexible PV modules which make part of the roof in a BIPV system.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2014

Strong-field ionization rates of linear polyenes simulated with time-dependent configuration interaction with an absorbing potential

The strong field ionization rates for ethylene, trans 1,3-butadiene, and trans,trans 1,3,5-hexatriene have been calculated using time-dependent configuration interaction with single excitations and a complex absorbing potential (TDCIS-CAP). The calculations used the aug-cc-pVTZ basis set with a large set of diffuse functions (3 s, 2 p, 3 d, and 1 f) on each atom. The absorbing boundary was placed 3.5 times the van der Waals radius from each atom. The simulations employed a seven-cycle cosine squared pulse with a wavelength of 800 nm. Ionization rates were calculated for intensities ranging from 0.3 × 10{sup 14} W/cm{sup 2} to 3.5 × 10{sup 14} W/cm{sup 2}. Ionization rates along the molecular axis increased markedly with increasing conjugation length. By contrast, ionization rates perpendicular to the molecular axis were almost independent of the conjugation length.

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

Anomalous magnetic configuration of Mn{sub 2}NiAl ribbon and the role of hybridization in the martensitic transformation of Mn{sub 50}Ni{sub 50−x}Al{sub x} ribbons

The magnetic configuration of Mn{sub 2}NiAl ribbon has been investigated. In contrast to Ni{sub 2}MnAl, the compound Mn{sub 2}NiAl with considerable disorder does exhibit ferromagnetism and, due to exchange interaction competition, both ferromagnetic and antiferromagnetic moment orientations can coexist between nearest neighbor Mn atoms. This is unexpected in Heusler alloys. Regarding the mechanism of the martensitic transformation in Mn{sub 50}Ni{sub 50−x}Al{sub x}, it is found that increasing the Al content results in an unusual change in the lattice constant, a decrease of the transformation entropy change, and enhancement of the calculated electron localization. These results indicate that the p-d covalent hybridization between Mn (or Ni) and Al atoms gradually increases at the expense of the d-d hybridization between Ni and Mn atoms. This leads to an increased stability of the austenite phase and a decrease of the martensitic transformation temperature. For 11 ≤ x ≤ 14, Mn{sub 50}Ni{sub 50−x}Al{sub x} ferromagnetic shape memory alloys are obtained.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗