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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 541 records · Page 30
All sourcesNASA NTRSDOE OSTI
DOE OSTI2012

Crystal structure of 0.96(Na 0.5 Bi 0.5 TiO 3 )-0.04(BaTiO 3 ) from combined refinement of x-ray and neutron diffraction patterns

High-resolution x-ray and neutron diffraction of (0.96)Na 0.5 Bi 0.5 TiO 3 –(0.04)BaTiO 3 (NBT-4BT) reveal subtle structural distortions that evidence lower symmetry than allowed in the R3c space group. The combined refinement that best models the diffraction patterns is a two phase mixture of a monoclinic Cc phase and a minor fraction of a metrically cubic Pm 3¯ m phase (13 wt. %). The cubic phase is utilized to account for nanometer-scale regions whose local deviations from the long-range symmetry are not observed, such as polar nano-regions or tetragonal platelets. This suggests that the low symmetry found in the NBT-rich phases extends from 0 at. % to at least 4 at. % BT.

Usher, T -M↗
DOE OSTI2013

Reitveld refinement study of PLZT ceramics

PLZT ceramics of composition Pb{sub 0.93}La{sub 0.07}(Zr{sub 0.60}Ti{sub 0.40})O{sub 3}, have been milled for 6hrs and 24hrs were prepared by solid state synthesis route. The 6hrs milled and 24hrs milled samples are represented as PLZT-6 and PLZT-24 ceramics respectively. X-ray diffraction (XRD) pattern was recorded at room temperature. The XRD pattern has been analyzed by employing Rietveld refinement method. Phase identification shows that all the peaks observed in PLZT-6 and PLZT-24 ceramics could be indexed to P4mm space group with tetragonal symmetry. The unit cell parameters of 6hrs milled PLZT ceramics are found to be a=b=4.0781(5)A and c=4.0938(7)A and for 24hrs milled PLZT ceramics unit cell parameters are a=b=4.0679(4)A and c=4.1010(5)A . The axial ratio c/a and unit cell volume of PLZT-6 are 1.0038 and 68.09(2)A{sup 3} respectively. In PLZT-24 samples, the axial ratio c/a value is 1.0080 which is little more than that of the 6hr milled PLZT sample whereas the unit cell volume decrease to 67.88 (1) A{sup 3}. An average crystallite size was estimated by using Scherrer's formula. Dielectric properties were obtained by measuring the capacitance and tand loss using Stanford LCR meter.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Microstructural refinement and enhanced transport properties in binary doped NdFeAsO superconductor

We report the synthesis of Nd{sub 1−x}Ca{sub x}FeAsO{sub 1−2x}F{sub 2x} superconductors using CaF{sub 2} as a binary dopant that provides both holes and electrons by simultaneous substitution of Ca{sup 2+} ions and F{sup −} ions at Nd{sup 3+} and O{sup 2−} sites, respectively. The sample with x = 0.2 exhibits a maximum critical temperature (T{sub C}) of 52.3 K and transport critical current density (J{sub C}) of 1240 A/cm{sup 2} at 12 K. An interesting feature observed for binary doped samples is the preferential alignment of (00l) planes and the refinement of microstructure both in terms of grain size and grain connectivity. NdFeAsO based superconductors are already known for their very high critical fields and field independent J{sub C}(H) performance. However, the development of the bulk superconductors with oriented large grains and good grain connectivity has not been reported so far and hence the present work will be definitely a step towards the progress in NdFeAsO based conductor development.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Line interference effects using a refined Robert-Bonamy formalism: The test case of the isotropic Raman spectra of autoperturbed N{sub 2}

A symmetrized version of the recently developed refined Robert-Bonamy formalism [Q. Ma, C. Boulet, and R. H. Tipping, J. Chem. Phys. 139, 034305 (2013)] is proposed. This model takes into account line coupling effects and hence allows the calculation of the off-diagonal elements of the relaxation matrix, without neglecting the rotational structure of the perturbing molecule. The formalism is applied to the isotropic Raman spectra of autoperturbed N{sub 2} for which a benchmark quantum relaxation matrix has recently been proposed. The consequences of the classical path approximation are carefully analyzed. Methods correcting for effects of inelasticity are considered. While in the right direction, these corrections appear to be too crude to provide off diagonal elements which would yield, via the sum rule, diagonal elements in good agreement with the quantum results. In order to overcome this difficulty, a re-normalization procedure is applied, which ensures that the off-diagonal elements do lead to the exact quantum diagonal elements. The agreement between the (re-normalized) semi-classical and quantum relaxation matrices is excellent, at least for the Raman spectra of N{sub 2}, opening the way to the analysis of more complex molecular systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Quantitative phase analysis of Mg:ZrO{sub 2} nanoparticles by Rietveld refinement method

To quantify the structural phases of nanocrystalline ZrO{sub 2} doped with Mg ions of varying concentrations (3, 5, 10, 15 and 20%) and annealed at different temperatures. Magnesia doped zirconia was prepared by chemical co-precipitation method and annealed up to 1000°C. The monoclinic and tetragonal phases present in Mg:ZrO{sub 2} were quantified using Rietveld refinement analysis of the X-ray diffraction data and compared with the Direct method based on peak intensity calculations. Tetragonal phase was dominant in the 600°C annealed Mg:ZrO{sub 2} for all Mg concentrations.

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

Rietveld refinement and dielectric studies of Bi{sub 0.8}Ba{sub 0.2}Fe{sub 0.95}V{sub 0.05}O{sub 3} ceramic

Polycrystalline Bi{sub 0.8}Ba{sub 0.2}Fe{sub 0.95}V{sub 0.05}O{sub 3} ceramic has been prepared by the conventional solid state reaction technique. The Rietveld refinement of x-ray powder diffraction revealed that the sample has a rhombohedral crystal structure (space group R3c) with average particle size of 29 nm. The values of dielectric constant (ε′) and dielectric loss (tan δ) increases with increasing temperature at different frequencies which may be the result of increase in the number of charge carriers and their mobilities due to the thermal activation. The Jonscher’s universal power law used to analyze the ac conductivity. In the measured temperature range, the values of frequency exponent ‘s’ are less than one and shows a continous decrease which is attributed to the short range translational hopping assisted by large polaron hopping mechanisms.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Rietveld refinement and dielectric properties of (Na{sub 0.5}Bi{sub 0.5}TiO{sub 3})-(Bi{sub 0.8}Ba{sub 0.2}FeO{sub 3}) ceramics

(1-x)(Na{sub 0.5}Bi{sub 0.5}TiO{sub 3})-x(Bi{sub 0.8}Ba{sub 0.2}FeO{sub 3}) lead free ceramics (NBT, NBT-BBFO; x = 0.0, 0.1 respectively) have been synthesized by conventional solid state reaction method. Crystalline phase of sintered ceramics was investigated at room temperature using X-ray diffraction. Rietveld refinement of XRD data performed by FullProf revealed that both the samples exhibited rhombohedral structure with R3c space group. Dielectric properties of these ceramics were studied at different temperatures in a wide frequency range using impedance analyzer. Dielectric constant and dielectric loss were found to be increase with increase of BBFO content. The prepared ceramics exhibit a broad maximum in dielectric permittivity at 593K and dispersive permittivity at high temperatures. The NBT-BBFO sample shows a relaxor ferroelectric behavior at different frequencies.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Line mixing in parallel and perpendicular bands of CO 2 : A further test of the refined Robert-Bonamy formalism

Starting from the refined Robert-Bonamy formalism [Q. Ma, C. Boulet, and R. H. Tipping, J. Chem. Phys. 139, 034305 (2013)], we propose here an extension of line mixing studies to infrared absorptions of linear polyatomic molecules having stretching and bending modes. The present formalism does not neglect the internal degrees of freedom of the perturbing molecules, contrary to the energy corrected sudden (ECS) modelling, and enables one to calculate the whole relaxation matrix starting from the potential energy surface. Meanwhile, similar to the ECS modelling, the present formalism properly accounts for roles played by all the internal angular momenta in the coupling process, including the vibrational angular momentum. The formalism has been applied to the important case of CO 2 broadened by N 2 . Finally, applications to two kinds of vibrational bands (Σ → Σ and Σ → Π) have shown that the present results are in good agreement with both experimental data and results derived from the ECS model.

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

Rietveld refinement and dielectric studies of Bi{sub 0.8}Ba{sub 0.2}FeO{sub 3} ceramic

Polycrystalline Bi{sub 0.8}Ba{sub 0.2}FeO{sub 3} ceramic has been synthesized via conventional solid state reaction technique. The Rietveld refinement of x-ray powder diffraction revealed that the sample has a rhombohedral crystal structure (space group R3c). With increase in temperature, the values of dielectric constant (ϵ′) and dielectric loss (tan δ) are found to be increase at different frequencies which may be the result of increase in the number of charge carriers and their mobilities due to the thermal activation. Further the ac conductivity data is analyzed by using Jonscher’s universal power law. The values of frequency exponent ‘s’ lies in the range 0.2 ≤ s ≤ 0.7 and decreases with increase in temperature which can be explained on the basis of CBH (Correlated Barrier Height) model.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Structure refinement of Ba{sub 0.5}Sr{sub 0.5}Co{sub 0.8}Fe{sub 0.2}O{sub 3-d} as cathode materials for intermediate temperature solid oxide fuel cells (IT-SOFC)

Ba{sub 0.5}Sr{sub 0.5}Co{sub 0.8}Fe{sub 0.2}O{sub 3-δ} was successfully prepared using modified solid-state synthesis routes. The lowest temperature to obtained single phase of Ba{sub 0.5}Sr{sub 0.5}Co{sub 0.8}Fe{sub 0.2}O{sub 3-δ} is about 900°C for 15 hours. Longer period of time are required compared to only 5 hours at 950°C as established in literatures. The X-ray Diffraction (XRD) data confirmed that Ba{sub 0.5}Sr{sub 0.5}Co{sub 0.8}Fe{sub 0.2}O{sub 3-δ} is formed a cubic perovskite with the space group of Pm-3m. The lattice parameters of Ba{sub 0.5}Sr{sub 0.5}Co{sub 0.8}Fe{sub 0.2}O{sub 3-δ} are a = 3.990 (1) Å and unit cell volume is V = 63.5 (1) Å{sup 3}. The Rietveld refinement of XRD data revealed that the crystal structure of Ba{sub 0.5}Sr{sub 0.5}Co{sub 0.8}Fe{sub 0.2}O{sub 3-δ} slightly changes as a function of temperature.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2012

Refined energetic ordering for sulphate–water ( n = 3–6) clusters using high-level electronic structure calculations

This work reports refinements of the energetic ordering of the known low-energy structures of sulfate-water clusters SO 4 2- (H2O)n (n = 3-6) using high-level electronic structure methods. Coupled cluster singles and doubles with perturbative triples (CCSD(T)) is used in combination with an estimate of basis set effects up to the complete basis set limit using second order Møller-Plesset theory. Harmonic zero point energy (ZPE), included at the B3LYP/6-311++G** level, was found to have a significant effect on the energetic ordering. Limitations of the ZPE calculations, both due to electronic structure errors, and use of the harmonic approximation, probably constitute the largest remaining errors. Due to the often small energy differences between cluster isomers, and the significant role of ZPE, deuteration can alter the relative energies of low-lying structures, and, when it is applied in conjunction with calculated harmonic ZPE’s, even alters the global minimum for n = 4.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Validation Studies of RELAP5-3D for High-Temperature Gas-Cooled Reactor Analysis Using a Refined RELAP5-3D Model of the High Temperature Test Facility

RELAP5-3D has been used extensively for high-temperature gas-cooled reactor (HTGR) analysis, but such analysis lies outside the validation basis for the code. Oregon State University (OSU) and the United States Department of Energy’s (DOE) Advanced Reactor Technologies (ART) – Gas-cooled reactor campaign worked together to design and operate the High Temperature Test Facility (HTTF) at OSU to provide validation data for prismatic HTGR thermal hydraulics analysis. Work using a previous RELAP5-3D model of HTTF demonstrated the ability to reproduce trends in HTTF data but an inability to reproduce the values measured in multiple experiments within the uncertainty. It was hypothesized that a new model with a finer radial nodalization would perform better for HTTF analysis. In this paper, we present the development of that more refined model and analyze HTTF experiments PG-27 and PG-29, a pressurized (PCC) and depressurized conduction cooldown (DCC) transient. Comparing PG-27 results to experimental data shows a better prediction of steady state and transient temperatures; however, a deeper dive reveals that better transient temperature predictions are a result of better initial conditions. The transient temperature rise in the core is comparable between the two models, but the legacy model predicts temperatures in the reflectors better. The new model demonstrates the ability to predict unique temperatures in each sector of the core during PG-29, capturing the azimuthal asymmetry; however, the temperature predictions still differ from measured temperatures. One hypothesis is that differences between the assumed and actual power distribution leads to the underprediction of the individual block temperatures. These results suggest that gaps and uncertainties in the measured boundary conditions for the HTTF tests do not allow to fully validate RELAP5-3D for prismatic HTGR analyses. The authors suspect that some of the differences between predicted and measured temperatures may be a result of uncertainties associated with HTTF itself rather than RELAP5-3D. We demonstrated improved validation for steady-state analysis, but significantly improved transient performance has yet to be recognized.

22 - GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2011

LONG-TERM TRANSIT TIMING MONITORING AND REFINED LIGHT CURVE PARAMETERS OF HAT-P-13b

We present 10 new transit light curves of the transiting hot Jupiter HAT-P-13b, obtained during two observational seasons by three different telescopes. When combined with 12 previously published light curves, we have a sample consisting of 22 transit light curves, spanning 1041 days across four observational seasons. We use this sample to examine the recently observed large-amplitude transit timing variations (TTVs) by Pal et al. and give refined system parameters. We find that the transit times are consistent with a linear ephemeris, with the exception of a single transit time, from UT 2009 November 5, for which the measured mid-transit time significantly deviates from our linear ephemeris. The nature of this deviation is not clear, and the rest of the data do not show any significant TTVs.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

The refined physical properties of transiting exoplanetary system WASP-11/HAT-P-10

The transiting exoplanetary system WASP-11/HAT-P-10 was observed using the CCD camera at Yunnan Observatories, China from 2008 to 2011, and four new transit light curves were obtained. Combined with published radial velocity measurements, the new transit light curves are analyzed along with available photometric data from the literature using the Markov Chain Monte Carlo technique, and the refined physical parameters of the system are derived, which are compatible with the results of two discovery groups, respectively. The planet mass is M{sub p} = 0.526 ± 0.019 M{sub J} , which is the same as West et al.'s value, and more accurately, the planet radius R{sub p} = 0.999{sub −0.018}{sup +0.029} R{sub J} is identical to the value of Bakos et al. The new result confirms that the planet orbit is circular. By collecting 19 available mid-transit epochs with higher precision, we make an orbital period analysis for WASP-11b/HAT-P-10b, and derive a new value for its orbital period, P = 3.72247669 days. Through an (O – C) study based on these mid-transit epochs, no obvious transit timing variation signal can be found for this system during 2008-2012.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2011

Galaxy Mergers with Adaptive Mesh Refinement: Star Formation and Hot Gas Outflow

In hierarchical structure formation, merging of galaxies is frequent and known to dramatically affect their properties. To comprehend these interactions high-resolution simulations are indispensable because of the nonlinear coupling between pc and Mpc scales. To this end, we present the first adaptive mesh refinement (AMR) simulation of two merging, low mass, initially gas-rich galaxies (1.8 x 10{sup 10} M{sub {circle_dot}} each), including star formation and feedback. With galaxies resolved by {approx} 2 x 10{sup 7} total computational elements, we achieve unprecedented resolution of the multiphase interstellar medium, finding a widespread starburst in the merging galaxies via shock-induced star formation. The high dynamic range of AMR also allows us to follow the interplay between the galaxies and their embedding medium depicting how galactic outflows and a hot metal-rich halo form. These results demonstrate that AMR provides a powerful tool in understanding interacting galaxies.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2012

GAMMA-RAY BURST DYNAMICS AND AFTERGLOW RADIATION FROM ADAPTIVE MESH REFINEMENT, SPECIAL RELATIVISTIC HYDRODYNAMIC SIMULATIONS

We report on the development of Mezcal-SRHD, a new adaptive mesh refinement, special relativistic hydrodynamics (SRHD) code, developed with the aim of studying the highly relativistic flows in gamma-ray burst sources. The SRHD equations are solved using finite-volume conservative solvers, with second-order interpolation in space and time. The correct implementation of the algorithms is verified by one-dimensional (1D) and multi-dimensional tests. The code is then applied to study the propagation of 1D spherical impulsive blast waves expanding in a stratified medium with {rho}{proportional_to}r{sup -k}, bridging between the relativistic and Newtonian phases (which are described by the Blandford-McKee and Sedov-Taylor self-similar solutions, respectively), as well as to a two-dimensional (2D) cylindrically symmetric impulsive jet propagating in a constant density medium. It is shown that the deceleration to nonrelativistic speeds in one dimension occurs on scales significantly larger than the Sedov length. This transition is further delayed with respect to the Sedov length as the degree of stratification of the ambient medium is increased. This result, together with the scaling of position, Lorentz factor, and the shock velocity as a function of time and shock radius, is explained here using a simple analytical model based on energy conservation. The method used for calculating the afterglow radiation by post-processing the results of the simulations is described in detail. The light curves computed using the results of 1D numerical simulations during the relativistic stage correctly reproduce those calculated assuming the self-similar Blandford-McKee solution for the evolution of the flow. The jet dynamics from our 2D simulations and the resulting afterglow light curves, including the jet break, are in good agreement with those presented in previous works. Finally, we show how the details of the dynamics critically depend on properly resolving the structure of the relativistic flow.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2012

ADAPTIVE MESH REFINEMENT SIMULATIONS OF GALAXY FORMATION: EXPLORING NUMERICAL AND PHYSICAL PARAMETERS

We carry out adaptive mesh refinement cosmological simulations of Milky Way mass halos in order to investigate the formation of disk-like galaxies in a {Lambda}-dominated cold dark matter model. We evolve a suite of five halos to z = 0 and find a gas disk formation in each; however, in agreement with previous smoothed particle hydrodynamics simulations (that did not include a subgrid feedback model), the rotation curves of all halos are centrally peaked due to a massive spheroidal component. Our standard model includes radiative cooling and star formation, but no feedback. We further investigate this angular momentum problem by systematically modifying various simulation parameters including: (1) spatial resolution, ranging from 1700 to 212 pc; (2) an additional pressure component to ensure that the Jeans length is always resolved; (3) low star formation efficiency, going down to 0.1%; (4) fixed physical resolution as opposed to comoving resolution; (5) a supernova feedback model that injects thermal energy to the local cell; and (6) a subgrid feedback model which suppresses cooling in the immediate vicinity of a star formation event. Of all of these, we find that only the last (cooling suppression) has any impact on the massive spheroidal component. In particular, a simulation with cooling suppression and feedback results in a rotation curve that, while still peaked, is considerably reduced from our standard runs.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

THREE-DIMENSIONAL ADAPTIVE MESH REFINEMENT SIMULATIONS OF LONG-DURATION GAMMA-RAY BURST JETS INSIDE MASSIVE PROGENITOR STARS

We present the results of special relativistic, adaptive mesh refinement, 3D simulations of gamma-ray burst jets expanding inside a realistic stellar progenitor. Our simulations confirm that relativistic jets can propagate and break out of the progenitor star while remaining relativistic. This result is independent of the resolution, even though the amount of turbulence and variability observed in the simulations is greater at higher resolutions. We find that the propagation of the jet head inside the progenitor star is slightly faster in 3D simulations compared to 2D ones at the same resolution. This behavior seems to be due to the fact that the jet head in 3D simulations can wobble around the jet axis, finding the spot of least resistance to proceed. Most of the average jet properties, such as density, pressure, and Lorentz factor, are only marginally affected by the dimensionality of the simulations and therefore results from 2D simulations can be considered reliable.

79 ASTRONOMY AND ASTROPHYSICS↗