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All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Si/ZnO nanorods/Ag/AZO structures as promising photovoltaic plasmonic cells

The test structures for photovoltaic (PV) applications based on zinc oxide nanorods (NRs) that were grown using a low-temperature hydrothermal method on p-type silicon substrates (100) covered with Ag nanoparticles (NPs) were studied. The NPs of three different diameters, i.e., 5–10 nm, 20-30 nm, and 50–60 nm, were deposited using a sputtering method. The morphology and crystallinity of the structures were confirmed by scanning electron microscopy and Raman spectroscopy. It was found that the nanorods have a hexagonal wurtzite structure. An analysis of the Raman and photoluminescence spectra permitted the identification of the surface modes at 476 cm{sup −1} and 561 cm{sup −1}. The presence of these modes is evidence of nanorods oriented along the wurtzite c-axis. The NRs with Ag NPs were covered with a ZnO:Al (AZO) layer that was grown using the low-temperature atomic layer deposition technique. The AZO layer served as a transparent ohmic contact to the ZnO nanorods. The applicability of the AZO layer for this purpose and the influence of the Ag nanoparticles on the effectiveness of light acquisition by such prepared PV cells were checked by reflectance and transmittance measurements of the AZO/glass and AZO/NPs/glass reference structures. Based on these studies, the high-energy transmittance edge was assigned to the ZnO energy gap, although it is blueshifted with respect to the bulk ZnO energy gap because of Al doping. It was also shown that the most optimal PV performance is obtained from a structure containing Ag nanoparticles with a diameter of 20–30 nm. This result is confirmed by the current-voltage measurements performed with 1-sun illumination. The structures show a plasmonic effect within the short wavelength range: the PV response for the structure with Ag nanoparticles is twice that of the structure without the nanoparticles. However, the influence of the Ag nanoparticle diameters on the plasmonic effect is ambiguous.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2015

Excitation correlation photoluminescence in the presence of Shockley-Read-Hall recombination

Excitation correlation photoluminescence (ECPL) measurements are often analyzed in the approximation of a cross correlation of charge carrier populations generated by the two delayed pulses. In semiconductors, this approach is valid for a linear non-radiative recombination path, but not for a non-linear recombination rate as in the general Shockley-Read-Hall recombination scenario. Here, the evolution of the ECPL signal was studied for deep trap recombination following Shockley-Read-Hall statistics. Analytic solutions can be obtained for a fast minority trapping regime and steady state recombination. For the steady state case, our results show that the quadratic radiative term plays only a minor role, and that the shape of the measured signal is mostly determined by the non-linearity of the recombination itself. We find that measurements with unbalanced intense pump and probe pulses can directly provide information about the dominant non-radiative recombination mechanism. The signal traces follow the charge carrier concentrations, despite the complex origins of the signal, thus showing that ECPL can be applied to study charge carrier dynamics in semiconductors without requiring elaborate calculations. The model is compared with measurements on a reference sample with alternating layers of InGaAs/InAlAs that were additionally cross-checked with time resolved optical pump terahertz probe measurements and found to be in excellent agreement.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Interaction of a weak shock wave with a discontinuous heavy-gas cylinder

The interaction between a cylindrical inhomogeneity and a weak planar shock wave is investigated experimentally and numerically, and special attention is given to the wave patterns and vortex dynamics in this scenario. A soap-film technique is realized to generate a well-controlled discontinuous cylinder (SF{sub 6} surrounded by air) with no supports or wires in the shock-tube experiment. The symmetric evolving interfaces and few disturbance waves are observed in a high-speed schlieren photography. Numerical simulations are also carried out for a detailed analysis. The refracted shock wave inside the cylinder is perturbed by the diffracted shock waves and divided into three branches. When these shock branches collide, the shock focusing occurs. A nonlinear model is then proposed to elucidate effects of the wave patterns on the evolution of the cylinder. A distinct vortex pair is gradually developing during the shock-cylinder interaction. The numerical results show that a low pressure region appears at the vortex core. Subsequently, the ambient fluid is entrained into the vortices which are expanding at the same time. Based on the relation between the vortex motion and the circulation, several theoretical models of circulation in the literature are then checked by the experimental and numerical results. Most of these theoretical circulation models provide a reasonably good prediction of the vortex motion in the present configuration.

42 ENGINEERING↗
DOE OSTI2015

Statistics of time delay and scattering correlation functions in chaotic systems. II. Semiclassical approximation

We consider S-matrix correlation functions for a chaotic cavity having M open channels, in the absence of time-reversal invariance. Relying on a semiclassical approximation, we compute the average over E of the quantities Tr[S{sup †}(E − ϵ) S(E + ϵ)]{sup n}, for general positive integer n. Our result is an infinite series in ϵ, whose coefficients are rational functions of M. From this, we extract moments of the time delay matrix Q = − iħS{sup †}dS/dE and check that the first 8 of them agree with the random matrix theory prediction from our previous paper [M. Novaes, J. Math. Phys. 56, 062110 (2015)].

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

A hybrid framework of first principles molecular orbital calculations and a three-dimensional integral equation theory for molecular liquids: Multi-center molecular Ornstein–Zernike self-consistent field approach

In this study, we reported the development of a new quantum mechanics/molecular mechanics (QM/MM)-type framework to describe chemical processes in solution by combining standard molecular-orbital calculations with a three-dimensional formalism of integral equation theory for molecular liquids (multi-center molecular Ornstein–Zernike (MC-MOZ) method). The theoretical procedure is very similar to the 3D-reference interaction site model self-consistent field (RISM-SCF) approach. Since the MC-MOZ method is highly parallelized for computation, the present approach has the potential to be one of the most efficient procedures to treat chemical processes in solution. Benchmark tests to check the validity of this approach were performed for two solute (solute water and formaldehyde) systems and a simple S{sub N}2 reaction (Cl{sup −} + CH{sub 3}Cl → ClCH{sub 3} + Cl{sup −}) in aqueous solution. The results for solute molecular properties and solvation structures obtained by the present approach were in reasonable agreement with those obtained by other hybrid frameworks and experiments. In particular, the results of the proposed approach are in excellent agreements with those of 3D-RISM-SCF.

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

A new ab initio potential energy surface for the collisional excitation of N{sub 2}H{sup +} by H{sub 2}

We compute a new potential energy surface (PES) for the study of the inelastic collisions between N{sub 2}H{sup +} and H{sub 2} molecules. A preliminary study of the reactivity of N{sub 2}H{sup +} with H{sub 2} shows that neglecting reactive channels in collisional excitation studies is certainly valid at low temperatures. The four dimensional (4D) N{sub 2}H{sup +}–H{sub 2} PES is obtained from electronic structure calculations using the coupled cluster with single, double, and perturbative triple excitation level of theory. The atoms are described by the augmented correlation consistent triple zeta basis set. Both molecules were treated as rigid rotors. The potential energy surface exhibits a well depth of ≃2530 cm{sup −1}. Considering this very deep well, it appears that converged scattering calculations that take into account the rotational structure of both N{sub 2}H{sup +} and H{sub 2} should be very difficult to carry out. To overcome this difficulty, the “adiabatic-hindered-rotor” treatment, which allows para-H{sub 2}(j = 0) to be treated as if it were spherical, was used in order to reduce the scattering calculations to a 2D problem. The validity of this approach is checked and we find that cross sections and rate coefficients computed from the adiabatic reduced surface are in very good agreement with the full 4D calculations.

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

The triple decomposition of a fluctuating velocity field in a multiscale flow

A new method for the triple decomposition of a multiscale flow, which is based on the novel optimal mode decomposition (OMD) technique, is presented. OMD provides low order linear dynamics, which fits a given data set in an optimal way and is used to distinguish between a coherent (periodic) part of a flow and a stochastic fluctuation. The method needs no external phase indication since this information, separate for coherent structures associated with each length scale introduced into the flow, appears as the output. The proposed technique is compared against two traditional methods of the triple decomposition, i.e., bin averaging and proper orthogonal decomposition. This is done with particle image velocimetry data documenting the near wake of a multiscale bar array. It is shown that both traditional methods are unable to provide a reliable estimation for the coherent fluctuation while the proposed technique performs very well. The crucial result is that the coherence peaks are not observed within the spectral properties of the stochastic fluctuation derived with the proposed method; however, these properties remain unaltered at the residual frequencies. This proves the method’s capability of making a distinction between both types of fluctuations. The sensitivity to some prescribed parameters is checked revealing the technique’s robustness. Additionally, an example of the method application for analysis of a multiscale flow is given, i.e., the phase conditioned transverse integral length is investigated in the near wake region of the multiscale object array.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Hydrodynamic instability growth of three-dimensional, “native-roughness” modulations in x-ray driven, spherical implosions at the National Ignition Facility

Hydrodynamic instability growth experiments with three-dimensional (3-D) surface-roughness modulations were performed on plastic (CH) shell spherical implosions at the National Ignition Facility (NIF) [E. M. Campbell, R. Cauble, and B. A. Remington, AIP Conf. Proc. 429, 3 (1998)]. The initial capsule outer-surface roughness was similar to the standard specifications (“native roughness”) used in a majority of implosions on NIF. The experiments included instability growth measurements of the perturbations seeded by the thin membranes (or tents) used to hold the capsules inside the hohlraums. In addition, initial modulations included two divots used as spatial fiducials to determine the convergence in the experiments and to check the accuracy of 3D simulations in calculating growth of known initial perturbations. The instability growth measurements were performed using x-ray, through-foil radiography of one side of the imploding shell, based on time-resolved pinhole imaging. Averaging over 30 similar images significantly increases the signal-to-noise ratio, making possible a comparison with 3-D simulations. At a convergence ratio of ∼3, the measured tent and divot modulations were close to those predicted by 3-D simulations (within ∼15%–20%), while measured 3-D, broadband modulations were ∼3–4 times larger than those simulated based on the growth of the known imposed initial surface modulations. In addition, some of the measured 3-D features in x-ray radiographs did not resemble those characterized on the outer capsule surface before the experiments. One of the hypotheses to explain the results is based on the increased instability amplitudes due to modulations of the oxygen content in the bulk of the capsule. As the target assembly and handling procedures involve exposure to UV light, this can increase the uptake of the oxygen into the capsule, with irregularities in the oxygen seeding hydrodynamic instabilities. These new experimental results have prompted looking for ways to reduce UV light exposure during target fabrication.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Phase change alloy viscosities down to T{sub g} using Adam-Gibbs-equation fittings to excess entropy data: A fragile-to-strong transition

A striking anomaly in the viscosity of Te{sub 85}Ge{sub 15} alloys noted by Greer and coworkers from the work of Neumann et al. is reminiscent of the equally striking comparison of liquid tellurium and water anomalies documented long ago by Kanno et al. In view of the power laws that are used to fit the data on water, we analyze the data on Te{sub 85}Ge{sub 15} using the Speedy-Angell power-law form, and find a good account with a singularity T{sub s} only 25 K below the eutectic temperature. However, the heat capacity data in this case are not diverging, but instead exhibit a sharp maximum like that observed in fast cooling in the Molinero-Moore model of water. Applying the Adam-Gibbs viscosity equation to these calorimetric data, we find that there must be a fragile-to-strong liquid transition at the heat capacity peak temperature, and then predict the 'strong' liquid course of the viscosity down to T{sub g} at 406 K (403.6 K at 20 K min{sup −1} in this study). Since crystallization can be avoided by moderately fast cooling in this case, we can check the validity of the extrapolation by making a direct measurement of fragility at T{sub g}, using differential scanning calorimetric techniques, and then comparing with the value from the extrapolated viscosity at T{sub g}. The agreement is encouraging, and prompts discussion of relations between water and phase change alloy anomalies.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Invariants in the Yukawa system's thermodynamic phase diagram

This paper shows that several known properties of the Yukawa system can be derived from the isomorph theory, which applies to any system that has strong correlations between its virial and potential-energy equilibrium fluctuations. Such “Roskilde-simple” systems have a simplified thermodynamic phase diagram deriving from the fact that they have curves (isomorphs) along which structure and dynamics in reduced units are invariant to a good approximation. We show that the Yukawa system has strong virial potential-energy correlations and identify its isomorphs by two different methods. One method, the so-called direct isomorph check, identifies isomorphs numerically from jumps of relatively small density changes (here 10%). The second method identifies isomorphs analytically from the pair potential. The curves obtained by the two methods are close to each other; these curves are confirmed to be isomorphs by demonstrating the invariance of the radial distribution function, the static structure factor, the mean-square displacement as a function of time, and the incoherent intermediate scattering function. Since the melting line is predicted to be an isomorph, the theory provides a derivation of a known approximate analytical expression for this line in the temperature-density phase diagram. The paper's results give the first demonstration that the isomorph theory can be applied to systems like dense colloidal suspensions and strongly coupled dusty plasmas.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Muon background studies for shallow depth Double - Chooz near detector

Muon events are one of the main concerns regarding background in neutrino experiments. The placement of experimental set-ups in deep underground facilities reduce considerably their impact on the research of the expected signals. But in the cases where the detector is installed on surface or at shallow depth, muon flux remains high, being necessary their precise identification for further rejection. Total flux, mean energy or angular distributions are some of the parameters that can help to characterize the muons. Empirically, the muon rate can be measured in an experiment by a number of methods. Nevertheless, the capability to determine the muons angular distribution strongly depends on the detector features, while the measurement of the muon energy is quite difficult. Also considering that on-site measurements can not be extrapolated to other sites due to the difference on the overburden and its profile, it is necessary to find an adequate solution to perform the muon characterization. The method described in this work to obtain the main features of the muons reaching the experimental set-up, is based on the muon transport simulation by the MUSIC software, combined with a dedicated sampling algorithm for shallow depth installations based on a modified Gaisser parametrization. This method provides all the required information about the muons for any shallow depth installation if the corresponding overburden profile is implemented. In this work, the method has been applied for the recently commissioned Double - Chooz near detector, which will allow the cross-check between the simulation and the experimental data, as it has been done for the far detector.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2015

Effect of wave function on the proton induced L XRP cross sections for {sub 62}Sm and {sub 74}W

The L{sub k}(k= 1, α, β, γ) X-ray production cross sections have been calculated for {sub 74}W and {sub 62}Sm at different incident proton energies ranging 1-5 MeV using theoretical data sets of different physical parameters, namely, the Li(i=1-3) sub-shell X-ray emission rates based on the Dirac-Fork (DF) model, the fluorescence and Coster Kronig yields based on the Dirac- Hartree-Slater (DHS) model and two sets the proton ionization cross sections based on the DHS model and the ECPSSR in order to assess the influence of the wave function on the XRP cross sections. The calculated cross sections have been compared with the measured cross sections reported in the recent compilation to check the reliability of the calculated values.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2015

Hydromagnetic flow of third grade nanofluid with viscous dissipation and flux conditions

This article investigates the magnetohydrodynamic flow of third grade nanofluid with thermophoresis and Brownian motion effects. Energy equation is considered in the presence of thermal radiation and viscous dissipation. Rosseland’s approximation is employed for thermal radiation. The heat and concentration flux conditions are taken into account. The governing nonlinear mathematical expressions of velocity, temperature and concentration are converted into dimensionless expressions via transformations. Series solutions of the dimensionless velocity, temperature and concentration are developed. Convergence of the constructed solutions is checked out both graphically and numerically. Effects of interesting physical parameters on the temperature and concentration are plotted and discussed in detail. Numerical values of skin-friction coefficient are computed for the hydrodynamic and hydromagnetic flow cases.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Liquid-liquid interfacial properties of a symmetrical Lennard-Jones binary mixture

We determine the interfacial properties of a symmetrical binary mixture of equal-sized spherical Lennard-Jones molecules, σ{sub 11} = σ{sub 22}, with the same dispersive energy between like species, ϵ{sub 11} = ϵ{sub 22}, but different dispersive energies between unlike species low enough to induce phase separation. We use the extensions of the improved version of the inhomogeneous long-range corrections of Janecek [J. Phys. Chem. B 110, 6264 (2006)], presented recently by MacDowell and Blas [J. Chem. Phys. 131, 074705 (2009)] and Martínez-Ruiz et al. [J. Chem. Phys. 141, 184701 (2014)], to deal with the interaction energy and microscopic components of the pressure tensor. We perform Monte Carlo simulations in the canonical ensemble to obtain the interfacial properties of the symmetrical mixture with different cut-off distances r{sub c} and in combination with the inhomogeneous long-range corrections. The pressure tensor is obtained using the mechanical (virial) and thermodynamic route. The liquid-liquid interfacial tension is also evaluated using three different procedures, the Irving-Kirkwood method, the difference between the macroscopic components of the pressure tensor, and the test-area methodology. This allows to check the validity of the recent extensions presented to deal with the contributions due to long-range corrections for intermolecular energy and pressure tensor in the case of binary mixtures that exhibit liquid-liquid immiscibility. In addition to the pressure tensor and the surface tension, we also obtain density profiles and coexistence densities and compositions as functions of pressure, at a given temperature. According to our results, the main effect of increasing the cut-off distance r{sub c} is to sharpen the liquid-liquid interface and to increase the width of the biphasic coexistence region. Particularly interesting is the presence of a relative minimum in the total density profiles of the symmetrical mixture. This minimum is related with a desorption of the molecules at the interface, a direct consequence of a combination of the weak dispersive interactions between unlike species of the symmetrical binary mixture, and the presence of an interfacial region separating the two immiscible liquid phases in coexistence.

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

Installation and first operation of the International Fusion Materials Irradiation Facility injector at the Rokkasho site

The International Fusion Materials Irradiation Facility (IFMIF) linear IFMIF prototype accelerator injector dedicated to high intensity deuteron beam production has been designed, built, and tested at CEA/Saclay between 2008 and 2012. After the completion of the acceptance tests at Saclay, the injector has been fully sent to Japan. The re-assembly of the injector has been performed between March and May 2014. Then after the check-out phase, the production of the first proton beam occurred in November 2014. Hydrogen and deuteron beam commissioning is now in progress after having proceeded with the final tests on the entire injector equipment including high power diagnostics. This article reports the different phases of the injector installation pointing out the safety and security needs, as well as the first beam production results in Japan and chopper tests. Detailed operation and commissioning results (with H{sup +} and D{sup +} 100 keV beams) are reported in a second article.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2016

Development and tests of molybdenum armored copper components for MITICA ion source

In order to prevent detrimental material erosion of components impinged by back-streaming positive D or H ions in the megavolt ITER injector and concept advancement beam source, a solution based on explosion bonding technique has been identified for producing a 1 mm thick molybdenum armour layer on copper substrate, compatible with ITER requirements. Prototypes have been recently manufactured and tested in the high heat flux test facility Garching Large Divertor Sample Test Facility (GLADIS) to check the capability of the molybdenum-copper interface to withstand several thermal shock cycles at high power density. This paper presents both the numerical fluid-dynamic analyses of the prototypes simulating the test conditions in GLADIS as well as the experimental results.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2015

Microstructure and defects probed by Raman spectroscopy in lithium niobate crystals and devices

Raman microprobe applied on LiNbO{sub 3} (LN) crystals and derived materials or devices is shown to be a tool to detect either local variations or changes of the whole structure. Position, width, or intensity of one Raman line can be used as markers of a structural change. Indeed, each Raman line can be assigned to a peculiar ionic motion and is differently sensitive to application of strain, temperature change, and electric field. Some vibrational modes are especially associated to the site of Li ion, or Nb ion, or still oxygen octahedron, so that they can be affected by the introduction of dopant ion on one or another site. Therefore, Raman Spectroscopy (RS) can be used as a site spectroscopy to describe the mechanism of doping incorporation in the LN lattice, allowing the optimization of some linear and non-linear optical properties according to the dopant concentration and substitution site. The composition or the content of non-stoichiometry related defects could be derived from the width of some lines. Any damage or local disorder can be detected by a line broadening. The quality or preservation of the structure after chemical treatment, or laser pulses, can be thus checked. The structure of ion-implanted or proton-exchanged wave-guides and periodically poled lithium niobate as well can be imaged from frequency shift or intensity change of some lines. RS is thus a useful way to control the structure of LN and/or to optimize the preparation parameters and its properties.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Morphology of a columnar stack of coronene molecules encapsulated in a single-walled carbon nanotube

The morphology of stacked coronene molecules encapsulated in a single-walled carbon nanotube (SWCNT) is investigated using atomistic simulation. First, the minimum energy configuration of coronene molecules in a SWCNT is sought by means of conjugate gradient (CG) minimization. Secondly, encapsulation of coronene molecules into a SWCNT existing in a coronene atmosphere is simulated by means of molecular dynamics (MD). In both of the simulations, the diameter of the SWCNT ranges from 1.35 to 1.69 nm, and the final configurations of coronene molecules within a SWCNT are examined. In a thin SWCNT, coronene molecules tilt against the radial direction of the SWCNT and slide relative to each other, whereas in a thick SWCNT, they do not tilt but rotate relative to each other. In a SWCNT of the intermediate diameter, they tilt, slide, and rotate. For the SWCNT diameter less than or equal to 1.52 nm, the mean tilt angle of the stacked coronene molecules almost linearly decreases with increasing the diameter, whereas for the diameter above 1.52 nm, it is approximately 0{sup ∘}. To check the validity of the results, the MD simulations are performed changing the density of the coronene atmosphere and the length of the SWCNT; the results prove to be valid. Finally, the effects of temperature on the mean tilt angle and mean intermolecular distance of stacked coronene molecules are examined by a rather simplified simulation, which shows that both of them increase with increasing temperature.

36 MATERIALS SCIENCE↗

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