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Effect of crystal structure and cationic order on phonon modes across ferroelectric phase transformation in Pb(Fe{sub 0.5-x}Sc{sub x}Nb{sub 0.5})O{sub 3} bulk ceramics

Pb(Fe{sub 0.5-x}Sc{sub x}Nb{sub 0.5})O{sub 3} [(PFSN) (0 ≤ x ≤ 0.5)] multiferroic relaxors were synthesized and the temperature dependence of phonon modes across ferroelectric to paraelectric transition was studied. With varying Sc content from x = 0 to 0.25 the structure remains monoclinic and with further addition (x = 0.3 - 0.5) the structure transforms into rhombohedral symmetry. Structural refinement studies showed that the change in crystal structure from monoclinic to rhombohedral symmetry involves a volume increment of 34-36%. Associated changes in the tolerance factor (1.024 ≤ t ≤ 0.976) and bond angles were observed. Structure assisted B′-B″ cation ordering was confirmed through the superlattice reflections in selected area electron diffraction (SAED) pattern of Pb(Sc{sub 0.5}Nb{sub 0.5})O{sub 3} (x = 0.5). Cation ordering is also evident from the evolution of Pb-O phonon mode in Raman spectra of compositions with rhombohedral symmetry (x ≥ 0.3). The high temperature Raman scattering studies show that the B-localized mode [F{sub 1u}, ∼250 cm{sup −1}] and BO{sub 6} octahedral rotational mode [F{sub 1g}, ∼200 cm{sup −1}], both originating from polar nano regions (PNRs) behave like coupled phonon modes in rhombohedral symmetry. However, in monoclinic symmetry they behave independently across the transition. Softening of B localized mode across the transition followed by the hardening for all compositions confirms the diffusive nature of the ferroelectric transformation. The presence of correlation between the B localized and BO{sub 6} rotational modes introduces a weak relaxor feature for systems with rhombohedral symmetry in PFSN ceramics, which was confirmed from the macroscopic dielectric studies.

36 MATERIALS SCIENCE↗

Electrical Analysis of Pulsed Laser Annealed Poly-Si: Ga/SiOx Passivating Contacts

In this contribution, we examine Ga hyper-doped poly-Si/SiOx contacts realized by pulsed laser melting (PLM). Here, we use Ga as a novel p-type dopant and B as a conventional dopant to induce non-equilibrium doping using an excimer laser. We perform simulations to visualize the maximum melt depth profiles within the poly-Si, with a goal of distributing dopants close to the tunneling oxide, but at the same time preserving the passivation. Hall measurements show that sheet resistance for B is lower than Ga due to its higher solid solubility limit in Si. After comparing the Hall active dopant concentration with the chemical concentration obtained by SIMS measurement, we show nearly 100% activation B activation reaching 10^21 cm-3, while only ~20% activation for Ga. Nevertheless, we achieve active doping concentrations of Ga in poly-Si six times higher than its solid solubility limit in Si (~10^19 cm-3). We compare our Hall mobilities with values in the literature for c-Si and show that B mobilities in laser-treated poly-Si are close to that of the literature value for B, while Ga mobilities are lower, possibly due to additional scattering channels within grain boundaries and deformed lattice. We also compare our results on PLM samples with conventional furnace annealed samples, and we show much higher percent activation and mobilities. Previously, we showed a low contact resistivity of 35.5 +/- 2.4 m..omega..cm2. Here, we further confirm this result by scanning spreading resistance microscopy and Kelvin force nanoprobe microscopy. We demonstrate that our poly-Si: Ga/nCz contact exhibits large drift and diffusion currents under normal cell operating voltage, which widens the laser processing window for a good metal/poly-Si/c-Si contact.

high-efficiency solar cells↗

CHANDRA DETECTION OF A NEW DIFFUSE X-RAY COMPONENT FROM THE GLOBULAR CLUSTER 47 TUCANAE

In re-analyzing the archival Chandra data of the globular cluster 47 Tucanae, we have detected a new diffuse X-ray emission feature within the half-mass radius of the cluster. The spectrum of the diffuse emission can be described by a power-law model plus a plasma component with photon index Γ ∼ 1.0 and plasma temperature kT ∼ 0.2 keV. While the thermal component is apparently uniform, the non-thermal contribution falls off exponentially from the core. The observed properties could possibly be explained in the context of multiple shocks resulting from the collisions among the stellar wind in the cluster and the inverse Compton scattering between the pulsar wind and the relic photons.

79 ASTRONOMY AND ASTROPHYSICS↗

Edible oil structures at low and intermediate concentrations. II. Ultra-small angle X-ray scattering of in situ tristearin solids in triolein

Ultra-small angle X-ray scattering has been used for the first time to elucidate, in situ, the aggregation structure of a model edible oil system. The three-dimensional nano- to micro-structure of tristearin solid particles in triolein solvent was investigated using 5, 10, 15, and 20% solids. Three different sample preparation procedures were investigated: two slow cooling rates of 0.5°/min, case 1 (22 days of storage at room temperature) and case 2 (no storage), and one fast cooling of 30°/min, case 3 (no storage). The length scale investigated, by using the Bonse-Hart camera at beamline ID-15D at the Advanced Photon Source, Argonne National Laboratory, covered the range from 300 Å to 10 μm. The unified fit and the Guinier-Porod models in the Irena software were used to fit the data. The former was used to fit 3 structural levels. Level 1 structures showed that the primary scatterers were essentially 2-dimensional objects for the three cases. The scatterers possessed lateral dimensions between 1000 and 4300 Å. This is consistent with the sizes of crystalline nanoplatelets present which were observed using cryo-TEM. Level 2 structures were aggregates possessing radii of gyration, R{sub g2} between 1800 Å and 12000 Å and fractal dimensions of either D{sub 2}=1 for case 3 or 1.8≤D{sub 2}≤2.1 for case 1 and case 2. D{sub 2} = 1 is consistent with unaggregated 1-dimensional objects. 1.8 ≤ D{sub 2} ≤ 2.1 is consistent with these 1-dimensional objects (below) forming structures characteristic of diffusion or reaction limited cluster-cluster aggregation. Level 3 structures showed that the spatial distribution of the level 2 structures was uniform, on the average, for case 1, with fractal dimension D{sub 3}≈3 while for case 2 and case 3 the fractal dimension was D{sub 3}≈2.2, which suggested that the large-scale distribution had not come to equilibrium. The Guinier-Porod model showed that the structures giving rise to the aggregates with a fractal dimension given by D{sub 2} in the unified fit level 2 model were cylinders described by the parameter s≈1 in the Guinier-Porod model. The size of the base of these cylinders was in agreement with the cryo-TEM observations as well as with the results of the level 1 unified fit model. By estimating the size of the nanoplatelets and understanding the structures formed via their aggregation, it will be possible to engineer novel lipids systems that embody desired functional characteristics.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Parallel velocity diffusion and slowing-down rate from long-range collisions in a magnetized plasma

This paper derives an expression for the rate of collisional slowing of charges in a magnetized plasma for which r{sub c} < λ{sub D}, where r{sub c} is the mean thermal cyclotron radius and λ{sub D} is the Debye length. The rate depends on a new fundamental length scale d that separates collisions into two impact parameter ranges that yield different slowing rates: a Boltzmann rate due to isolated binary collisions for impact parameters ρ < d and a Fokker-Planck rate due to multiple small scatterings for ρ > d. Slowing due to Boltzmann collisions is also shown to depend on the sign of the Coulomb interaction: for repulsive interactions, the slowing is enhanced by “collisional caging,” while for attractive interactions the Boltzmann slowing rate is zero.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

MULTIWAVELENGTH CONSTRAINTS ON PULSAR POPULATIONS IN THE GALACTIC CENTER

The detection of radio pulsars within the central few parsecs of the Galaxy would provide a unique probe of the gravitational and magneto-ionic environments in the Galactic center (GC) and, if close enough to Sgr A*, precise tests of general relativity in the strong-field regime. While it is difficult to find pulsars at radio wavelengths because of interstellar scattering, the payoff from detailed timing of pulsars in the GC warrants a concerted effort. To motivate pulsar surveys and help define search parameters for them, we constrain the pulsar number and spatial distribution using a wide range of multiwavelength measurements. These include the five known radio pulsars within 15' of Sgr A*, non-detections in high-frequency pulsar surveys of the central parsec, radio and gamma-ray measurements of diffuse emission, a catalog of radio point sources from an imaging survey, infrared observations of massive star populations in the central few parsecs, candidate pulsar wind nebulae in the inner 20 pc, and estimates of the core-collapse supernova rate based on X-ray measurements. We find that under current observational constraints, the inner parsec of the Galaxy could harbor as many as {approx}10{sup 3} active radio pulsars that are beamed toward Earth. Such a large population would distort the low-frequency measurements of both the intrinsic spectrum of Sgr A* and the free-free absorption along the line of sight of Sgr A*.

79 ASTRONOMY AND ASTROPHYSICS↗

Fixed-target serial femtosecond crystallography using in cellulo grown microcrystals

The crystallization of recombinant proteins in living cells is an exciting new approach in structural biology. Recent success has highlighted the need for fast and efficient diffraction data collection, optimally directly exposing intact crystal-containing cells to the X-ray beam, thus protecting the in cellulo crystals from environmental challenges. Serial femtosecond crystallography (SFX) at free-electron lasers (XFELs) allows the collection of detectable diffraction even from tiny protein crystals, but requires very fast sample exchange to utilize each XFEL pulse. Here, an efficient approach is presented for high-resolution structure elucidation using serial femtosecond in cellulo diffraction of micometre-sized crystals of the protein HEX-1 from the fungus Neurospora crassa on a fixed target. Employing the fast and highly accurate Roadrunner II translation-stage system allowed efficient raster scanning of the pores of micro-patterned, single-crystalline silicon chips loaded with living, crystal-containing insect cells. Compared with liquid-jet and LCP injection systems, the increased hit rates of up to 30% and reduced background scattering enabled elucidation of the HEX-1 structure. Using diffraction data from only a single chip collected within 12 min at the Linac Coherent Light Source, a 1.8 Å resolution structure was obtained with significantly reduced sample consumption compared with previous SFX experiments using liquid-jet injection. This HEX-1 structure is almost superimposable with that previously determined using synchrotron radiation from single HEX-1 crystals grown by sitting-drop vapour diffusion, validating the approach. This study demonstrates that fixed-target SFX using micro-patterned silicon chips is ideally suited for efficient in cellulo diffraction data collection using living, crystal-containing cells, and offers huge potential for the straightforward structure elucidation of proteins that form intracellular crystals at both XFELs and synchrotron sources.

Lahey-Rudolph, J. Mia (ORCID:0000000152797267)↗

TU-A-9A-11: Gold Nanoparticles Enhanced Diffuse Optical Tomography: A Proof of Concept Study

Purpose: To investigate the feasibility and potential of gold nanoparticles (GNP) enhanced diffuse optical tomography (DOT) as a novel imaging strategy for tumor detection. Methods: Simulation was performed on a digital homogeneous cylindrical phantom of 30mm×30mm. Gold nanorods (GNR) with aspect ratio 3.9 and effective radius 21.86nm were used as contrast agent. The peak light absorption for these GNR occurs at 842nm within the near-infrared region, with the absorption cross-section of 1.97×10{sup -14}m{sup -2} and scatter cross-section of 1.07×10{sup -14}m{sup -2}. A 6mmdiameter sphere of GNR solution was positioned inside the tissue-simulating phantom. Simulations were performed at the GNR concentration level of 1nM, 100pM and 10pM, respectively. The points representing laser sources and light detectors were around the phantom with 30o apart tangentially and 1mm apart axially for 9 rows. As one point being source, all the other points within the current row and nearby four rows become detectors. Hence there are 108 source points in total and 55 detector points corresponding to each source. Forward light transport at 842nm wavelength was run on a three-dimensional mesh of 33186 nodes (∼0.5mm resolution) to acquire the light emission data. Reconstruction was performed on a coarse mesh of 19408 nodes (∼1mm resolution) with ∼20minutes on a 2.4GHz CPU and 8GB RAM computer. Results: The position of the GNR solution at 1nM, 100pM and 10pM concentration was reconstructed, respectively, with <1mm error. The GNR concentration was interpreted from the reconstructed absorption coefficient within the enhanced volume. The reconstructed maximum concentrations were 0.3nM, 120.0pM, and 5.3pM, respectively. Conclusion: To the best of our knowledge, this is the first time to apply GNP to enhance DOT. The simulation results showed the high sensitivity of GNP enhanced DOT, which is in pM concentration level, compared to the μM level for MRI agents and nM level for PET agents.

60 APPLIED LIFE SCIENCES↗

Micrometer-sized Water Ice Particles for Planetary Science Experiments: Influence of Surface Structure on Collisional Properties

Models and observations suggest that ice-particle aggregation at and beyond the snowline dominates the earliest stages of planet formation, which therefore is subject to many laboratory studies. However, the pressure–temperature gradients in protoplanetary disks mean that the ices are constantly processed, undergoing phase changes between different solid phases and the gas phase. Open questions remain as to whether the properties of the icy particles themselves dictate collision outcomes and therefore how effectively collision experiments reproduce conditions in protoplanetary environments. Previous experiments often yielded apparently contradictory results on collision outcomes, only agreeing in a temperature dependence setting in above ≈210 K. By exploiting the unique capabilities of the NIMROD neutron scattering instrument, we characterized the bulk and surface structure of icy particles used in collision experiments, and studied how these structures alter as a function of temperature at a constant pressure of around 30 mbar. Our icy grains, formed under liquid nitrogen, undergo changes in the crystalline ice-phase, sublimation, sintering and surface pre-melting as they are heated from 103 to 247 K. An increase in the thickness of the diffuse surface layer from ≈10 to ≈30 Å (≈2.5 to 12 bilayers) proves increased molecular mobility at temperatures above ≈210 K. Because none of the other changes tie-in with the temperature trends in collisional outcomes, we conclude that the surface pre-melting phenomenon plays a key role in collision experiments at these temperatures. Consequently, the pressure–temperature environment, may have a larger influence on collision outcomes than previously thought.

79 ASTRONOMY AND ASTROPHYSICS↗

Large polaron formation and its effect on electron transport in hybrid perovskites

Many experiments have indicated that a large polaron may be formed in hybrid perovskites, and its existence is proposed to screen the carrier-carrier and carrier-defect scattering, thus contributing to the long lifetime of the carriers. However, a detailed theoretical study of the large polaron and its effect on carrier transport at the atomic level is still lacking. In particular, how strong is the large polaron binding energy? How does its effect compare with the effect of dynamic disorder caused by the A-site molecular rotation? And how does the inorganic sublattice vibration impact the motion of the large polaron? All of these questions are largely unanswered. In this work, using CH3NH3PbI3 as an example, we implement a tight-binding model fitted from density-functional theory to describe the electron large polaron ground state and to understand the large polaron formation and transport at its strong-coupling limit. We find that the formation energy of the large polaron is around -12 meV for the case without dynamic disorder, and -55 meV by including dynamic disorder. By performing the explicit time-dependent wavefunction evolution of the polaron state, together with the rotations of CH 3 NH 3 + and vibrations of the PbI3- sublattice, we studied the diffusion constant and mobility of the large polaron state driven by the dynamic disorder and the sublattice vibration. Two effects of the inorganic sublattice vibrations are found: on one hand, the vibration of the sublattice provides an additional driving force for carrier mobility; on the other hand, the large polaron polarization further localizes the electron, reducing its mobility. Overall, the effect of the large polaron is to slow down the electron mobility by roughly a factor of two. We believe that both dynamic disorder due to rotation of the organic molecule, and large polaron effects induced by the polarization and vibration of the inorganic sublattice, play important roles for the electronic structure and carrier dynamics of the system.

36 MATERIALS SCIENCE↗

Direct Measurement of Light Scattering and Quantum State Preservation from Non-Specular Materials [Slides]

Conclusions from Bidirectional Reflectance Distribution Function (BRDF) Measurements: Mirrors are specular and have consistent reflectance over a range of angles. The measured power of the reflected light was consistent for all power meter positions; Kapton had a similar specular response as the mirror (FWHM), but displayed varying power levels for the different power meter positions (much like the Anodized AI and the Solar Cells); The Solar Cells had very high loss consistent with a material that is supposed to absorb light, but still exhibited specular behavior for FWHM; The Anodized AI had the most diffuse (highest FWHM) reflectance and low BRDF amplitude; Also tried to measure the BRDF Aeroglaze (a common satellite coating) but the power meter was not sensitive enough. To the eye, this material seemed very absorbent and any reflection would be very diffuse.

36 MATERIALS SCIENCE↗

Electro-optically responsive composites of gold nanospheres in 5CB liquid crystal under direct current and alternating current joint action

Direct current (DC) electro-optical (EO) control of transmitted laser beam intensity based on EO controlled coherent light scattering and diffraction by stationary longitudinal texture pattern (LTP) is achieved in planar-oriented cells with a composite mixture of polymer-coated gold spherical nanoparticles (Au-NPs) with a mean diameter of about 12 nm and the room-temperature nematic pentylcyanobiphenyl (5CB). At relatively low DC voltage of about 5 V, the effective scattering/diffraction by Au-NPs/5CB composites leads to a spatial spreading of transmitted coherent light from a low-power continuous wave laser beam, resulting in a drastic reduction of its local intensity. The effect is polarization dependent and is strongest when the polarization of the input laser beam is along the LTP. The EO response of Au-NPs/5CB mixtures is studied under DC and alternating current (AC) joint action with the aim of the potential use of these composite materials as EO controlled diffusers. The specific V-shaped sharp dip in the DC voltage-dependent coherent light transmittance of Au-NPs/5CB planar films, as well as the possibility for erasing the scattering/diffractive LTP in the films by joint low AC voltage, can be useful for EO applications in the field of process control and for detection of weak dynamic electric fields.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Centrifugal particle confinement in mirror geometry

The use of supersonic rotation of a plasma in mirror geometry has distinct advantages for thermonuclear fusion. The device is steady state, there are no disruptions, the loss cone is almost closed, sheared rotation stabilizes magnetohydrodynamic instabilities as well as plasma turbulence, there are no runaway electrons, and the coil configuration is simple. In this work, we examine the effect of rotation on mirror confinement using a full cyclotron orbit code. The full cyclotron simulations give a much more complete description of the particle energy distribution and losses than the use of guiding center equations. Both collisionless loss as a function of rotation and the effect of collisions are investigated. Although the cross field diffusion is classical, we find that the local rotating Maxwellian is increased to higher energy, increasing the fusion rate and also enhancing the radial diffusion. We find a loss channel not envisioned with a guiding center treatment, but a design can be chosen that can satisfy the Lawson criterion for ions. Of course, the rotation has a minimal effect on the alpha particle birth distribution, so there is initially loss through the usual loss cone, just as in a mirror with no rotation. However after this loss, the alphas slow down on the electrons with little pitch angle scattering until reaching low energy, so over half of the initial alpha energy is transferred to the electrons. The important problem of energy confinement, with losses primarily through the electron channel, is not addressed in this work. In conclusion, we also discuss the use of rotating mirror geometry to produce an ion thruster.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Liquid Structure and Transport Properties of the Deep Eutectic Solvent Ethaline

A range of techniques including physical property measurements, neutron scattering experiments, ab initio molecular dynamics, and classical molecular dynamics simulations are used to probe the structural, thermodynamic, and transport properties of a deep eutectic solvent comprised of a 1:2 molar ratio of choline chloride and ethylene glycol. This mixture, known as Ethaline, has many desirable properties for use in a range of applications, and therefore, understanding its liquid structure and transport properties is of interest. Simulation results are able to capture experimental densities, diffusivities, viscosities, and structure factors extremely well. Here, the solvation environment is dynamic and dominated by different hydrogen bonding interactions. Dynamic heterogeneities resulting from hydrogen bonding interactions are quantified. Rotational dynamics of molecular dipole moments of choline and ethylene glycol are computed and found to exhibit a fast and slow mode.

25 ENERGY STORAGE↗

AN HST/WFC3-UVIS VIEW OF THE STARBURST IN THE COOL CORE OF THE PHOENIX CLUSTER

We present Hubble Space Telescope Wide Field Camera 3 observations of the core of the Phoenix cluster (SPT-CLJ2344-4243) in five broadband filters spanning rest-frame 1000-5500 A. These observations reveal complex, filamentary blue emission, extending for >40 kpc from the brightest cluster galaxy. We observe an underlying, diffuse population of old stars, following an r {sup 1/4} distribution, confirming that this system is somewhat relaxed. The spectral energy distribution in the inner part of the galaxy, as well as along the extended filaments, is a smooth continuum and is consistent with that of a star-forming galaxy, suggesting that the extended, filamentary emission is not due to the central active galactic nucleus, either from a large-scale ionized outflow or scattered polarized UV emission, but rather a massive population of young stars. We estimate an extinction-corrected star formation rate of 798 {+-} 42 M{sub Sun} yr{sup -1}, consistent with our earlier work based on low spatial resolution ultraviolet, optical, and infrared imaging. The lack of tidal features and multiple bulges, combine with the need for an exceptionally massive (>10{sup 11} M{sub Sun }) cold gas reservoir, suggest that this star formation is not the result of a merger of gas-rich galaxies. Instead, we propose that the high X-ray cooling rate of {approx}2700 M{sub Sun} yr{sup -1} is the origin of the cold gas reservoir. The combination of such a high cooling rate and the relatively weak radio source in the cluster core suggests that feedback has been unable to halt cooling in this system, leading to this tremendous burst of star formation.

79 ASTRONOMY AND ASTROPHYSICS↗

Quantum Monte Carlo calculations of two neutrons in finite volume

Ab initio calculations provide direct access to the properties of pure neutron systems that are challenging to study experimentally. In addition to their importance for fundamental physics, their properties are required as input for effective field theories of the strong interaction. In this work, we perform auxiliary-field diffusion Monte Carlo calculations of the ground state and first excited state of two neutrons in a finite box, considering a simple contact potential as well as chiral effective field theory interactions. We compare the results against exact diagonalizations and present a detailed analysis of the finite-volume effects, whose understanding is crucial for determining observables from the calculated energies. Finally, using the Lüscher formula, we extract the low-energy S-wave scattering parameters from ground- and excited-state energies for different box sizes.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Effects of Phosphorous-doping and High Temperature Annealing on CVD grown 3C-SiC

The integrity and property behavior of the SiC layer of the Tri-isotropic (TRISO) coated particle (CP) for high temperature reactors (HTR) are very important as the SiC layer is the main barrier for gaseous and metallic fission product release. This study describes the work done on un-irradiated SiC samples prepared with varying phosphorus levels to simulate the presence of phosphorus due to transmutation. 30Si transmutes to phosphorous (31P) and other transmutation products during irradiation, which may affect the integrity of the SiC layer. The P-doping levels of the SiC samples used in this study cover the range from 1.1x1015 to 1.2x1019 at/cm3 and are therefore relevant to the PBMR operating conditions. Annealing from 1000 C to 2100 C was performed to study the possible changes in nanostructures and various properties due to temperature. Characterization results by X-ray diffraction (XRD), secondary ion mass spectrometry (SIMS), scanning electron microscopy (SEM), transmission electron microscopy (TEM) and high resolution transmission electron microscopy (HRTEM), are reported in this article. As grain boundary diffusion is identified as a possible mechanism by which 110mAg, one of the fission activation products, might be released through intact SiC layer, grain size measurements is also included in this study. Temperature is evidently one of the factors/parameters amongst others known to influence the grain size of SiC and therefore it is important to investigate the effect of high temperature annealing on the SiC grain size. The ASTM E112 method as well as electron back scatter diffraction (EBSD) was used to determine the grain size of various commercial SiC samples and the SiC layer in experimental PBMR Coated Particles (CPs) after annealing at temperatures ranging from 1600 C to 2100 C. The HRTEM micrograph of the decomposition of SiC at 2100 C are shown and discussed. Nanotubes were not identified during the TEM and HRTEM analysis although graphitic structures were identified. The preliminary conclusion reached is that the P-content at these experimental levels (1.1x1015 - 1.2x1019 atom/cm3) does not have a significant influence on the nanostructure of SiC at high temperatures without irradiation.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗