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At least 541 records · Page 30

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DOE OSTI2016

View factor modeling of sputter-deposition on micron-scale-architectured surfaces exposed to plasma

The sputter-deposition on surfaces exposed to plasma plays an important role in the erosion behavior and overall performance of a wide range of plasma devices. Plasma models in the low density, low energy plasma regime typically neglect micron-scale surface feature effects on the net sputter yield and erosion rate. The model discussed in this paper captures such surface architecture effects via a computationally efficient view factor model. The model compares well with experimental measurements of argon ion sputter yield from a nickel surface with a triangle wave geometry with peak heights in the hundreds of microns range. Further analysis with the model shows that increasing the surface pitch angle beyond about 45° can lead to significant decreases in the normalized net sputter yield for all simulated ion incident energies (i.e., 75, 100, 200, and 400 eV) for both smooth and roughened surfaces. At higher incident energies, smooth triangular surfaces exhibit a nonmonotonic trend in the normalized net sputter yield with surface pitch angle with a maximum yield above unity over a range of intermediate angles. The resulting increased erosion rate occurs because increased sputter yield due to the local ion incidence angle outweighs increased deposition due to the sputterant angular distribution. The model also compares well with experimentally observed radial expansion of protuberances (measuring tens of microns) in a nano-rod field exposed to an argon beam. The model captures the coalescence of sputterants at the protuberance sites and accurately illustrates the structure's expansion due to deposition from surrounding sputtering surfaces; these capabilities will be used for future studies into more complex surface architectures.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2016

Evaporative cooling of microscopic water droplets in vacuo : Molecular dynamics simulations and kinetic gas theory

In the present study, we investigate the process of evaporative cooling of nanometer-sized droplets in vacuum using molecular dynamics simulations with the TIP4P/2005 water model. The results are compared to the temperature evolution calculated from the Knudsen theory of evaporation which is derived from kinetic gas theory. The calculated and simulation results are found to be in very good agreement for an evaporation coefficient equal to unity. Lastly, our results are of interest to experiments utilizing droplet dispensers as well as to cloud micro-physics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2016

Shock formation induced by poloidal flow and its effects on the edge stability in tokamaks

In the high confinement mode of tokamaks, magnitude of the radial electric field increases at the edge. Thus, the poloidal flow inside the transport barrier can be sonic when the edge pressure gradient is not steep enough to make the poloidal flow subsonic. When the poloidal Mach number is close to unity, a shock appears in the low field side and causes a large density perturbation. In this study, we describe a shock induced by the sonic poloidal plasma flow. Then, an entropy production across the shock is calculated. Finally, we introduce a simple model for Type III edge localized modes using the poloidal density variation driven by the sonic poloidal flow.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2016

Near infrared emission of TbAG:Ce{sup 3+},Yb{sup 3+} phosphor for solar cell applications

Luminescent materials doped with rare earth ions are used for many devices such as optical amplifiers in telecommunication, phosphors for white light emitting diodes (LEDs), displays, and so on. Recently, they also have attracted a great interest for photovoltaic applications to improve solar cell efficiency by modifying solar spectrum. Crystal silicon (c-Si) solar cells most effectively convert photons of energy close to the semiconductor band gap. The mis-match between the incident solar spectrum and the spectral response of solar cells is one of the main reasons to limit the cell efficiency. The efficiency limit of the c-Si has been estimated to be 29% by Shockley and Queisser. However, this limit is estimated to be improved up to 38.4% by modifying the solar spectrum by a quantum cutting (down converting) phosphor which converts one photon of high energy into two photons of lower energy. The phenomenon such as the quantum cutting or the down conversion of rare earth ions have been investigated since Dexter reported the possibility of a luminescent quantum yield greater than unity in 1957. In the past, the quantum cutting from a vacuum ultraviolet photon to visible photons for Pr{sup 3+}, Gd{sup 3+},Gd{sup 3+}–Eu{sup 3+}, and Er{sup 3+}–Tb{sup 3+} had been studied. Recently, a new quantum cutting phenomenon from visible photon shorter than 500 nm to two infrared photons for Tb{sup 3+}–Yb{sup 3+}, Pr{sup 3+}–Yb{sup 3+}, and Tm{sup 3+}–Yb{sup 3+} has been reported. The Yb{sup 3+} ion is suitable as an acceptor and emitter because luminescent quantum efficiency of Yb{sup 3+} is close to 100% and the energy of the only excited level of Yb{sup 3+} (1.2 eV) is roughly in accordance with the band gap of Si (1.1 eV). In addition, the Ce{sup 3+}-doped Tb{sub 3}Al{sub 5}O{sub 12} (TbAG), used as a phosphor for white LED, has broad absorption bands in the range of 300–500 nm due to strong ligand field and high luminescent quantum efficiency. Therefore, the Ce{sup 3+} ions in the TbAG can be suitable as an excellent sensitizing donor for down conversion materials of Si solar cells. In this paper, Ce{sup 3+} –Yb{sup 3+}-codoped TbAG ceramics were prepared and the energy transfer (ET) including down conversion mechanism in Ce{sup 3+} – Yb{sup 3+} codoped TbAG ceramics have been evaluated by the photoluminescence (PL), the photoluminescence excitation (PLE), the lifetime and the quantum yield (QY), which was measured directly using an integrating sphere.

36 MATERIALS SCIENCE↗

DOE OSTI2016

Extremely small bandgaps, engineered by controlled multi-scale ordering in InAsSb

The relationship between the effective bandgap and the crystalline structure in ordered InAsSb material has been studied. Modulation of the As/Sb ratio was induced along the growth direction during molecular beam epitaxy, producing a strained layer superlattice. To enable the use of concentration ratios near unity in both layers in the period, the structures were grown with negligible net strain on a virtual substrate with a lattice constant considerably larger than that of GaSb. The bandgap line-up of InAsSb layers with different compositions is such that a type II superlattice is formed, which exhibits smaller bandgaps than either of the two constituents. It can also be smaller than the possible minimum direct-bandgap of the alloy. From observations of CuPt ordering in bulk layers with small amounts of strain of both signs, we postulate that strain is the main driving force for atomic ordering in InAsSb. Because the modulated structures exhibit small but opposing amounts of strain, both layers in the period exhibit ordering at the atomic scale throughout the structure. Since the strain can be controlled, the ordering can be controlled and sustained for arbitrary thick layers, unlike the situation in uniform bulk layers where the residual strain eventually leads to dislocation formation. This offers a unique way of using ordering at two different scales to engineer the band-structure.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2016

An accurate optical design method for synchrotron radiation beamlines with wave-front aberration theory

An aberration calculation method which was developed by Lu [1] can treat individual aberration term precisely. Spectral aberration is the linear sum of these aberration terms, and the aberrations of multi-element systems also can be calculated correctly when the stretching ratio, defined herein, is unity. Evaluation of focusing mirror-grating systems which are optimized according to Lu’s method, along with the Light Path Function (LPF) and the Spot Diagram method (SD) are discussed to confirm the advantage of Lu’s methodology. Lu’s aberration terms are derived from a precise wave-front treatment, whereas the terms of the power series expansion of the light path function do not yield an accurate sum of the aberrations. Moreover, Lu’s aberration terms can be individually optimized. This is not possible with the analytical spot diagram formulae.

43 PARTICLE ACCELERATORS↗

DOE OSTI2016

Communication: Studies of the Lennard-Jones fluid in 2, 3, and 4 dimensions highlight the need for a liquid-state 1/d expansion

The recent theoretical prediction by Maimbourg and Kurchan [e-print http://arxiv.org/abs/1603.05023 (2016)] that for regular pair-potential systems the virial potential-energy correlation coefficient increases towards unity as the dimension d goes to infinity is investigated for the standard 12-6 Lennard-Jones fluid. This is done by computer simulations for d = 2, 3, 4 going from the critical point along the critical isotherm/isochore to higher density/temperature. In both cases the virial potential-energy correlation coefficient increases significantly. For a given density and temperature relative to the critical point, with increasing number of dimension the Lennard-Jones system conforms better to the hidden-scale-invariance property characterized by high virial potential-energy correlations (a property that leads to the existence of isomorphs in the thermodynamic phase diagram, implying that it becomes effectively one-dimensional in regard to structure and dynamics). The present paper also gives the first numerical demonstration of isomorph invariance of structure and dynamics in four dimensions. Our findings emphasize the need for a universally applicable 1/d expansion in liquid-state theory; we conjecture that the systems known to obey hidden scale invariance in three dimensions are those for which the yet-to-be-developed 1/d expansion converges rapidly.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2016

Oscillating flow and separation of species in rectangular channels

The mass transfer and separation of species in a tube using oscillatory flows are strongly affected by the fluid flow profiles in the tube. It has been well established that oscillatory motion in a one-dimensional flow configuration leads to a single tuning dimensionless frequency, where optimum separation may be effected. In this work, the effect on species separation by two-dimensional laminar flow arising in a rectangular cross section is studied and a surprising result is that a second tuning frequency may occur at lower dimensionless oscillation frequencies. The physics reveals that this new optimum disappears when the aspect ratio is either very large or close to unity. These observations are related to the flow profiles at different aspect ratios.

42 ENGINEERING↗

DOE OSTI2016

Onset of transition from laminar to chaos in MHD mixed convection of a lid-driven trapezoidal cavity filled with Cu-water nanofluid

The present study investigates the thermal mixing scenarios of steady magneto-hydrodynamic (MHD) mixed convection in a two-dimensional lid-driven trapezoidal cavity filled with Cu-water nanofluid. The top wall of the cavity slides with a uniform velocity from left to right direction, while the other walls are fixed. The bottom wall is kept with a constant higher temperature than the top one. The governing mass, momentum and energy equations are expressed in non-dimensional forms and Galerkin finite element method has been employed to solve these equations. Special attention is paid on investigating the onset of transition from laminar to chaos at pure mixed convection case. Hence, the computations are carried out for a wide range of Reynolds numbers (Re = 0.1 − 400) and Grashof numbers (Gr = 10{sup −2} − 1.6 × 10{sup 5}) at unity Richardson number and fixed Hartmann number (Ha = 10). The variation of average Nusselt number of the bottom heated wall indicates the influence of governing parameters (Re and Gr) on heat transfer characteristics. The results are presented and explained through the visualisation of isotherms, streamlines and heatlines.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2016

Ultrathin triple-band polarization-insensitive wide-angle compact metamaterial absorber

In this study, the design, realization, and characterization of an ultrathin triple-band polarization-insensitive wide-angle metamaterial absorber are reported. The metamaterial absorber comprises a periodic array of modified six-fold symmetric snowflake-shaped resonators with strip spiral line load, which is printed on a dielectric substrate backed by a metal ground plane. It is shown that the absorber exhibits three distinct near-unity absorption peaks, which are distributed across C, X, Ku bands, respectively. Owing to the six-fold symmetry, the absorber is insensitive to the polarization of the incident radiation. In addition, the absorber shows excellent absorption performance over wide oblique incident angles for both transverse electric and transverse magnetic polarizations. Simulated surface current and field distributions at the three absorption peaks are demonstrated to understand the absorption mechanism. Particularly, the absorption modes come from the fundamental and high-order dipole resonances. Furthermore, the experimental verification of the designed absorber is conducted, and the measured results are in reasonable agreement with the simulated ones. The proposed ultrathin (∼0.018λ{sub 0}, λ{sub 0} corresponding to the lowest peak absorption frequency) compact (0.168λ{sub 0}×0.168λ{sub 0} corresponding to the area of a unit cell) absorber enables potential applications such as stealth technology, electromagnetic interference and spectrum identification.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2016

On the ideality factor of the radiative recombination current in semiconductor light-emitting diodes

While there have been many discussions on the standard Si pn-diodes, little attention has been paid and confusion still arises on the ideality factor of the radiative recombination current in semiconductor light-emitting diodes (LEDs). In this letter, we theoretically demonstrate and experimentally confirm by using blue and infrared semiconductor LEDs that the ideality factor of the radiative recombination current is unity especially for low-current-density ranges. We utilize the data of internal quantum efficiency measured by the temperature-dependent electroluminescence to separate the radiative current component from the total current.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2016

An adaptive interpolation scheme for molecular potential energy surfaces

The calculation of potential energy surfaces for quantum dynamics can be a time consuming task—especially when a high level of theory for the electronic structure calculation is required. We propose an adaptive interpolation algorithm based on polyharmonic splines combined with a partition of unity approach. The adaptive node refinement allows to greatly reduce the number of sample points by employing a local error estimate. The algorithm and its scaling behavior are evaluated for a model function in 2, 3, and 4 dimensions. The developed algorithm allows for a more rapid and reliable interpolation of a potential energy surface within a given accuracy compared to the non-adaptive version.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2016

Adsorption, desorption, and film formation of quinacridone and its thermal cracking product indigo on clean and carbon-covered silicon dioxide surfaces

The evaporation of quinacridone from a stainless steel Knudsen cell leads to the partial decomposition of this molecule in the cell, due to its comparably high sublimation temperature. At least one additional type of molecules, namely indigo, could be detected in the effusion flux. Thermal desorption spectroscopy and atomic force microscopy have been used to study the co-deposition of these molecules on sputter-cleaned and carbon-covered silicon dioxide surfaces. Desorption of indigo appears at temperatures of about 400 K, while quinacridone desorbs at around 510 K. For quinacridone, a desorption energy of 2.1 eV and a frequency factor for desorption of 1 × 10{sup 19} s{sup −1} were calculated, which in this magnitude is typical for large organic molecules. A fraction of the adsorbed quinacridone molecules (∼5%) decomposes during heating, nearly independent of the adsorbed amount, resulting in a surface composed of small carbon islands. The sticking coefficients of indigo and quinacridone were found to be close to unity on a carbon covered SiO{sub 2} surface but significantly smaller on a sputter-cleaned substrate. The reason for the latter can be attributed to insufficient energy dissipation for unfavorably oriented impinging molecules. However, due to adsorption via a hot-precursor state, the sticking probability is increased on the surface covered with carbon islands, which act as accommodation centers.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2016

Numerical solution of the quantum Lenard-Balescu equation for a non-degenerate one-component plasma

We present a numerical solution of the quantum Lenard-Balescu equation using a spectral method, namely an expansion in Laguerre polynomials. This method exactly conserves both particles and kinetic energy and facilitates the integration over the dielectric function. To demonstrate the method, we solve the equilibration problem for a spatially homogeneous one-component plasma with various initial conditions. Unlike the more usual Landau/Fokker-Planck system, this method requires no input Coulomb logarithm; the logarithmic terms in the collision integral arise naturally from the equation along with the non-logarithmic order-unity terms. The spectral method can also be used to solve the Landau equation and a quantum version of the Landau equation in which the integration over the wavenumber requires only a lower cutoff. We solve these problems as well and compare them with the full Lenard-Balescu solution in the weak-coupling limit. Finally, we discuss the possible generalization of this method to include spatial inhomogeneity and velocity anisotropy.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2016

A force-level theory of the rheology of entangled rod and chain polymer liquids. I. Tube deformation, microscopic yielding, and the nonlinear elastic limit

In this paper, we employ a first-principles-based, force-level approach to construct the anharmonic tube confinement field for entangled fluids of rigid needles, and also for chains described at the primitive-path (PP) level in two limiting situations where chain stretch is assumed to either be completely equilibrated or unrelaxed. The influence of shear and extensional deformation and polymer orientation is determined in a nonlinear elastic limit where dissipative relaxation processes are intentionally neglected. For needles and PP-level chains, a self-consistent analysis of transverse polymer harmonic dynamical fluctuations predicts that deformation-induced orientation leads to tube weakening or widening. In contrast, for deformed polymers in which chain stretch does not relax, we find tube strengthening or compression. For all three systems, a finite maximum transverse entanglement force localizing the polymers in effective tubes is predicted. The conditions when this entanglement force can be overcome by an externally applied force associated with macroscopic deformation can be crisply defined in the nonlinear elastic limit, and the possibility of a “microscopic absolute yielding” event destroying the tube confinement can be analyzed. For needles and contour-relaxed PP chains, this force imbalance occurs at a stress of order the equilibrium shear modulus and a strain of order unity, corresponding to a mechanically fragile entanglement tube field. However, for unrelaxed stretched chains, tube compression stabilizes transverse polymer confinement, and there appears to be no force imbalance. These results collectively suggest that the crossover from elastic to irreversible viscous response requires chain retraction to initiate disentanglement. Finally, we qualitatively discuss comparisons with existing phenomenological models for nonlinear startup shear, step strain, and creep rheology experiments.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2017

Impact of compressibility and a guide field on Fermi acceleration during magnetic island coalescence

Previous work has shown that Fermi acceleration can be an effective heating mechanism during magnetic island coalescence, where electrons may undergo repeated reflections as the magnetic field lines contract. This energization has the potential to account for the power-law distributions of particle energy inferred from observations of solar flares. In this study, we develop a generalized framework for the analysis of Fermi acceleration that can incorporate the effects of compressibility and non-uniformity along field lines, which have commonly been neglected in previous treatments of the problem. Applying this framework to the simplified case of the uniform flux tube allows us to find both the power-law scaling of the distribution function and the rate at which the power-law behavior develops. We find that a guide magnetic field of order unity effectively suppresses the development of power-law distributions.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2017

Influence of coupling on thermal forces and dynamic friction in plasmas with multiple ion species

The recently proposed effective potential theory is used to investigate the influence of coupling on inter-ion-species diffusion and momentum exchange in multi-component plasmas. Thermo-diffusion and the thermal force are found to diminish rapidly as strong coupling onsets. We found that for the same coupling parameters, the dynamic friction coefficient there tends to be unity. Our results provide an impetus for addressing the role of coupling on diffusive processes in inertial confinement fusion experiments.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2017

Outer midplane scrape-off layer profiles and turbulence in simulations of Alcator C-Mod inner-wall limited discharges

A region of steep plasma gradients, the so-called ”narrow-feature”, has been found in the near scrape-off layer (SOL) of inner-wall limited (IWL) discharges. Dedicated IWL discharges were carried out in Alcator C-Mod [E.S. Marmar et al., Nucl. Fusion 55, (2015)] to study this phenomenon, allowing detailed observations of the plasma profiles and fluctuations. Langmuir probe (LP) measurements show a clear two decay length n e and T e profile structure at the outer midplane. The Gas-Puff Imaging (GPI) diagnostic shows large turbulent fluctuations across the last closed flux-surface, hence supporting the hypothesis that turbulent phenomena play a role in setting the profile steepness. We have carried out the flux-driven non-linear turbulence simulations of two C-Mod discharges which allows a three-way comparison between LP, GPI, and simulation data. Observations and simulations correlate the steep gradient region characterizing the narrow feature with sheared poloidal flows and a deviation of the plasma potential from its floating value. Furthermore, the E x B shear rate exceeds the linear ballooning growth rate, indicating that the narrow feature could result from the effects of sheared flows, although causality could not be established. The fluctuation level in the narrow feature remains of order unity across the entire SOL, indicating that the transport reduction in the near-SOL cannot result from a simple quench rule.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗