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At least 1,099 records · Page 61
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Theoretical Analysis of the EPR Spectrum Saturation Effect with Account for Spectral Diffusion in a System with a Gaussian Distribution of Spin Resonance Frequencies

We have analyzed the effect of saturation of the EPR spectrum for the model situation when a set of resonance frequencies of spin packets is described by a Gaussian distribution and spectral diffusion, which is a random process without correlation, exists. We have obtained the form of the spectrum for arbitrary values of magnetic–resonant parameters: relaxation times for the longitudinal and transverse components of the magnetization vector of the system, the spectral diffusion rate, the dispersion of the Gaussian distribution of resonance frequency, and the magnetic induction of the microwave field. We have derived an analytic expression for the saturation curve of the EPR spectrum. Detailed analysis of the dependence of the spectrum saturation curve on the spin system parameters is performed for the optimal case when the microwave field frequency coincides with the average frequency of the Gaussian distribution for resonance frequencies. The value of the microwave field induction at which the peak of the saturation curve is attained has been determined for arbitrary values of the paramagnetic relaxation time, spectral diffusion rate, and dispersion of the Gaussian spin frequency distribution. We have formulated the algorithm for determining the spin–lattice relaxation time using the experimentally determined microwave field induction for which the saturation curve passes through the peak. It should be noted that numerical calculations have been performed for parameters typical of EPR spectroscopy. The general analytic expression derived for the shape of the spectrum in the saturation conditions and qualitative conclusions concerning the effect of spectral diffusion on the saturation of stationary spectra obtained in this study can also be used in other fields of spectroscopy.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Diffusion-Controlled growth of Ge nanocrystals in SiO{sub 2} films under conditions of ion synthesis at high pressure

The growth of Ge nanocrystals in SiO{sub 2} films is studied in relation to the dose of implanted Ge{sup +} ions and the annealing temperature at a pressure of 12 kbar. It is established that the dependences of the nanocrystal dimensions on the content of Ge atoms and the annealing time are described by the corresponding root functions. The nanocrystal radius squared is an exponential function of the inverse temperature. The dependences correspond to the model of the diffusion-controlled mechanism of nanocrystal growth. From the temperature dependence of the nanocrystal dimensions, the diffusion coefficient of Ge in SiO{sub 2} at a pressure of 12 kbar is determined: D = 1.1 × 10{sup –10} exp(–1.43/kT). An increase in the diffusion coefficient of Ge under pressure is attributed to the change in the activation volume of the formation and migration of point defects. Evidence in favor of the interstitial mechanism of the diffusion of Ge atoms to nanocrystal nuclei in SiO{sub 2} is reported.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Kinetic Parameters and Diffusivity of Uranium in FLiNaK and ClLiK

Anodic stripping voltammetry (ASV) and cyclic voltammetry (CV) measurements at 773, 823, and 873 K were made of uranium trifluoride (UF 3 ) in lithium fluoride-sodium fluoride-potassium fluoride eutectic (FLiNaK) and uranium trichloride (UCl 3 ) in lithium chloride-potassium chloride eutectic (ClLiK). ASV data were used to estimate the charge transfer coefficients, exchange current densities, and activation energies of the uranium reactions. Charge transfer coefficients of both salt systems were within the range of 0.17 to 0.38. Exchange current densities in the fluoride and chloride salts were estimated within the range of 0.060 to 0.12 A cm -2 . Activation energy of uranium exchange current was 16.0 kJ mol -1 in the fluoride salt and 28.9 kJ mol -1 in the chloride salt. Kinetics of charge transfer were found to be faster in FLiNaK. Analyses of the CV data suggest the electrochemical system was diffusion controlled and irreversible in the chloride and fluoride salt mixtures. Diffusion coefficients of uranium in the range of temperatures were on the order of 10-5 cm 2 s -1 in both systems. Greater values of diffusivity in ClLiK are attributed to its lower density compared with FLiNaK. Activation energy of uranium diffusion in the fluoride and chloride salt mixtures were 53.4 and 89.4 kJ mol -1 , respectively.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

Spatiotemporal Visualization and Chemical Identification of the Metal Diffusion Layer at the Electrochemical Interface

The diffusion layer created by transition metal dissolution is ubiquitous at the electrochemical solid-liquid interface and plays a key role in determining electrochemical performance. Tracking the spatiotemporal dynamics of the diffusion layer has remained an unresolved challenge. With spatially resolved synchrotron X-ray fluorescence microscopy and micro-X-ray absorption spectroscopy, we demonstrate the in situ visualization and chemical identification of the dynamic diffusion layer near the electrode surface under electrochemical operating conditions. Finally, our method allows for direct mapping of the reactive electrochemical interface and provides insights into engineering the diffusion layer for improving electrochemical performance.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Proton Conduction and Oxygen Diffusion in Ultra-Thin Nafion Films in PEM Fuel Cell: How Thin?

The success of PEM fuel cells lies in the design of the cathode where C-supported Pt catalyst is covered by a thin layer of ionomer, allowing easy access of oxygen and protons. The high current densities (1-2 A/cm 2 ) are achieved by the optimization of the thickness of the ionomer between two opposing trends: thinner ionomer allows high oxygen through-plane diffusion, while the in-plane conduction of the protons requires reasonable thickness. Anisotropy is likely to develop in such thin films. The purpose of this work was to investigate the effect of a thinner ionomer layer on the diffusion and conductivity and to establish how thin the ionomer layer can be. Oxygen permeability (DH) and proton conductivity in ultra-thin Nafion films (100-1000nm) were respectively characterized on SiO 2 substrate via limiting current measurement and electrochemical impedance spectroscopy for a range of temperature and relative humidity conditions. The transport behavior of these films is comparable to the electrode membrane layer of PEM fuel cells. Values of oxygen permeability were shown to increase with decreasing film thickness. The oxygen diffusion through the gas boundary layer becomes significant only at ultra-thin film thickness. The proton conductivity decreases with decreasing thickness and was disproportional to bulk Nafion behavior. Post-test SEM imaging shows buckling of the thin layer on the silicon wafer between the Pt sites, partially explaining the opposing trends in diffusivity and conductivity as film thickness decreases. Anisotropy exists as the thickness becomes comparable to the size of the aqueous regions of the Nafion ionomer. Measurements of thinner layers (<100nm) were experimentally limited, yet the trends indicate that the thinness of the ionomer in the cathode is limited by its ability to allow proton conductance.

25 ENERGY STORAGE↗
DOE OSTI2023

Integration of a transonic high-pressure turbine with a rotating detonation combustor and a diffuser

Abstract In this paper, a diffuser is used to integrate a transonic high-pressure turbine with a rotating detonation combustor (RDC). The paper focuses on the required design modifications to the turbine endwalls (EW) to enable high efficiency, while preserving the airfoil blade-to-blade geometry. The main challenge is the stator passage unstarting, due to the high inlet Mach number. First of all, steady Reynolds Averaged Navier Stokes simulations were performed to compare the efficiency of turbines with constant-radius EWs to turbines with axisymmetric EWs. A modified EW design prevented the unstarting of the stator passage, enabling a significant gain in performance. Afterward, the influence on the turbine efficiency and damping due to the unsteadiness from the diffuser-like fluctuations of the RDC was evaluated with unsteady Reynolds Averaged Navier Stokes simulations with a mixing plane approach (MPA). Full unsteady simulations were carried out on selected inlet conditions and compared to the mixing plane results. This parametric study provides turbine designers with recommended diffusion rates along the vane EWs. Additionally, we provide guidance on the upstream diffuser design, specifically the required damping and outlet Mach number.

Engineering↗
DOE OSTI2017

Development of a diffusive wave shallow water model with a novel stability condition and other new features

Traditionally, one of the approaches to flood modelling is numerical simulation of the diffusive wave approximation of the shallow water equations. Improving these models in various aspects is still an open area of research. In this study, a new diffusive wave model with explicit time integration was developed which includes some novel features: (1) time steps are determined using a novel stability criterion which resulted in more dynamic time steps (i.e., broader range) compared to the conventional Courant-Friedrichs-Lewy stability condition; (2) stability constraints are reduced, considering the flow processes within surface ponds; (3) besides Manning's formula, which is the common equation for computing velocities in diffusive wave models, the free fall velocity and a new equation for wave-front velocity are employed; and (4) the influence of upstream surface ponds on downstream flow is considered. This paper introduces the enhanced diffusive wave model, the socalled Overland Flow Simulator Cellular Automata (OFS-CA), and its results for five test cases. Available analytical solutions and an experimental study were used for verification. Two other shallow water models were used for comparison and benchmarking. Overall, good agreements were observed and OFS-CA was computationally less expensive compared to the other two shallow water models.

42 ENGINEERING↗
DOE OSTI2017

Compact Models for Defect Diffusivity in Semiconductor Alloys.

Predicting transient effects caused by short - pulse neutron irradiation of electronic devices is an important part of Sandia's mission. For example , predicting the diffusion of radiation - induced point defects is needed with in Sandia's Qualification Alternative to the Sandia Pulsed Reactor (QASPR) pro gram since defect diffusion mediates transient gain recovery in QASPR electronic devices. Recently, the semiconductors used to fabricate radiation - hard electronic devices have begun to shift from silicon to III - V compounds such as GaAs, InAs , GaP and InP . An advantage of this shift is that it allows engineers to optimize the radiation hardness of electronic devices by using alloy s such as InGaAs and InGaP . However, the computer codes currently being used to simulate transient radiation effects in QASP R devices will need to be modified since they presume that defect properties (charge states, energy levels, and diffusivities) in these alloys do not change with time. This is not realistic since the energy and properties of a defect depend on the types of atoms near it and , therefore, on its location in the alloy. In particular, radiation - induced defects are created at nearly random locations in an alloy and the distribution of their local environments - and thus their energies and properties - evolves with time as the defects diffuse through the alloy . To incorporate these consequential effects into computer codes used to simulate transient radiation effects, we have developed procedures to accurately compute the time dependence of defect energies and properties and then formulate them within compact models that can be employed in these computer codes. In this document, we demonstrate these procedures for the case of the highly mobile P interstitial (I P ) in an InGaP alloy. Further dissemination only as authorized to U.S. Government agencies and their contractors; other requests shall be approved by the originating facility or higher DOE programmatic authority.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Assembly of Rabbit Capsules for Irradiation of Pyrolytic Carbon / Silicon Carbide Diffusion Couples in the High Flux Isotope Reactor

Tristructural isotropic (TRISO)–coated particle fuel is a promising advanced fuel concept being considered for several advanced reactor applications and for accident-tolerant fuel for light water reactors. One of the aspects studied in the development of this advanced fuel concept is the release of specific fission products (Ag, Eu, and Sr). The silicon carbide (SiC) layer of TRISO fuel serves as the primary barrier to metallic fission products and actinides not retained in the fuel kernel. The goal of this project is to evaluate the effect of irradiation on the diffusion of these fission products in the SiC layer of the fuel. For this purpose, rabbit capsules containing small slab diffusion couple specimens have been assembled to be irradiated in the High Flux Isotope Reactor (HFIR). The diffusion couple specimens have been fabricated using similar processes and equipment as those used to make TRISO particles; the desired fission products have been implanted in the specimens using an ion accelerator. Moreover, the effect of temperature on the fission products diffusion will be studied separately by performing thermal experiments in the absence of irradiation. This report describes the irradiation experiment design concept, summarizes the irradiation test matrix, and reports on the successful assembly of two rabbit capsules that will be irradiated in the HFIR.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2021

Numerical Diffusion (Mixing) of Material in Numerical Simulations of Hydrodynamics [Slides]

It is often assumed that a material interface between two materials is spread over a few numerical cells in numerical simulations for hydrodynamics. Also, we have the impression that higher order methods introduce less numerical diffusion (mixing) of material. As we know one of the purposes of adaptive mesh refinement (AMR) is to resolve interfaces between materials, but we would like to know how effective AMR is to reduce numerical diffusion of material. We will present our investigation about numerical diffusion (mixing) of material in xRage. The result of the investigation indicates that the assumptions mentioned above are not always valid. In this talk, we will also demonstrate the effectiveness of numerical techniques to reduce numerical diffusion of material, including contact discontinuity steepening, isotropic interface steepening, max interface steepening, material interface reconstruct.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Simulating Dopant Diffusion in a Detalied Porous Structure

The National Ignition Facility (NIF) at Lawrence Livermore National Laboratory (LLNL) uses highpowered lasers to explore cutting edge fusion technology. Specialized optics, known as fiber lasers, generate and amplify the NIF’s high-powered lasers that facilitate fusion experiments. Fiber lasers are glass fibers that are doped with heavy elements to stimulate light emission. The fiber laser doping processing uses a predeposited layer of porous silica nanoparticles on the surface of the glass to absorb a dopant rich salt solution. Our project simulated the diffusion of dopants into porous silica with prescribed colloidal stacking geometries using COMSOL Multiphysics. With these simulations we identified the porosity and tortuosity of the porous nanoparticle structures as the primary parameters that will dictate how the dopants will diffusive into the porous surface of the glass. Porosity and Tortuosity are geometric parameters that can easily be input into more detailed simulations to estimate an effective diffusivity within the porous layer. Future work should account for surface reactions to accurately simulate the full-scale diffusion of the solution doping process.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Fundamental Studies of Tritium Diffusivity in Irradiation Defective Lithium Aluminate and Lithium Zirconates Pellets Used in TPBAR

Due to its excellent irradiation behavior at elevated temperatures, lithium aluminate (LiAlO 2 ) is used in the form of annular ceramic pellets enriched with the 6Li isotope in tritium producing burnable absorber rod (TPBAR). To simulate the nuclear characteristics and produce tritium (T), TPBAR is irradiated by a neutron flux in a pressurized water reactor (PWR). The T diffuses through the pellets and is captured by the metal getter where it chemically reacts and leads to formation of metal hydride. The transport of T in radiation damaged pellets that contain defects and impurities is not clearly understood due to the lack of fundamental studies of T solubility and diffusivity. The other candidate material possessing a similar physical and chemical properties and can be potentially useful as a tritium breading blanket in the future is Lithium Zirconates (Li 2 ZrO 3 ). In FY2017, we investigated the diffusion and solubility properties in irradiation defective LiAlO 2 and Li 2 ZrO 3 crystals with different level of tritium concentration. In FY2018 we continued to explore the diffusivity and solubility properties extensively in those candidate materials.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2023

Hydrogen Diffusion Coefficient Measures on Thin Film Uranium Oxide

Thin films of uranium oxides, putatively UO 2 and U 3 O 8 , were deposited on palladium/silver (75/25) foil discs (10 μm thick, 10 mm diameter). Methodology for sealing these foils, applying a hydrogen pressure (~ 1 atm) to the oxide side, and measuring the pressure on the permeate side (opposite side of foil) is reported. The experimental apparatus is held at 100 °C to speed diffusion, aided by the pressure differential across the foil (~1 atm (750 torr) on oxide side, initially low vacuum on permeate side, ~1x 10 -4 torr). Early results indicate an effective diffusion coefficient of roughly 7.66 x 10 -17 +/- 2.22 x 10 -17 cm 2 /sec for UO 2 . These values are in line with expectations and prior measures relative to large lag times for system baseline (substrate only). Evaluation of the technique for U 3 O 8 thin films suggests further development will be needed to extend the technique to more oxidized films (U 3 O 8 , UO 3 ). Characterization of the foils (thickness and speciation) post diffusion experiments will be carried out by SIGMA (Eric Tegtmeier and Andy Richards) in FY24 which will sharpen the uncertainty quantification for UO 2 diffusion coefficients, aiding the nucleation model for DRACO.

36 MATERIALS SCIENCE↗
DOE OSTI2024

First-Principles Studies of Tritium Species Diffusivity Across the Interface of Nickel-Plated Zircaloy-4

In this study, we will calculate the 3H2 and 3H2O diffusion mechanism in the Ni coated layer and the dominant 3H species dissolution into the Zircaloy-4 getter. We will optimize the Ni/Zr interface and introduce Sn and O impurities. To achieve the objectives, we will perform the investigation by using spin-polarized density functional theory (DFT) methods to capture the effects of Ni magnetic properties on 3H diffusion. We will introduce NiO/Ni(OH) on the Ni side closer to the interface. Then, the 3H diffusion pathways and barriers from Ni side to the zircalory-4 will be explored. We will investigate how NiO/Ni(OH) affects the 3H diffusion across the interface.

Paudel, Hari P.↗
DOE OSTI2021

Diffuse Bands 9577 and 9633: Relations to Other Interstellar Features

We study, for the first time, the relations of two strong diffuse bands (DIBs) at 9633 and 9577 Å, commonly attributed to C{sub 60}{sup +}, to other interstellar features seen in optical and UV spectra including H i, Ca i, Fe ii, Na i, Ti ii, CN, CH, CH{sup +}, and C{sub 2} and DIBs 5780, 5797, 6196, 6269, 6284, and 6614. We analyzed 62 lines of sight where the stellar contamination by Mg ii was corrected or found negligible for DIB 9633. Equivalent widths of DIB 9577 were measured in 62 lines of sight. Poor mutual correlation between the strengths of the above features and the major diffuse bands (5780 and 5797) as well as with other DIBs (with some exceptions) were revealed. The considered DIBs are also poorly correlated with the features of neutral hydrogen, molecular carbon, and those of simple interstellar radicals. Perhaps this phenomenon can be explained if the diffuse band 9577 is an unresolved blend of two or more interstellar features. There are indications that 9633 and 9577 diffuse bands are stronger in σ-type clouds, i.e., these features resemble the behavior of reasonably broad DIBs, which are strong in the lines of sight where the UV flux from the very hot nearby stars plays an important role.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

The burrell schmidt deep virgo survey: tidal debris, galaxy halos, and diffuse intracluster light in the virgo cluster

We present the results of a deep imaging survey of the Virgo cluster of galaxies, concentrated around the cores of Virgo subclusters A and B. The goal of this survey was to detect and study very low surface brightness features present in Virgo, including discrete tidal features, the faint halos of luminous galaxies, and the diffuse intracluster light (ICL). Our observations span roughly 16 degrees{sup 2} in two filters, reaching a 3σ limiting depth of μ{sub B} = 29.5 and μ{sub V} = 28.5 mag arcsec{sup −2}. At these depths, our limiting systematic uncertainties are astrophysical: variations in faint background sources as well as scattered light from galactic dust. We show that this dust-scattered light is well traced by deep far-infrared imaging, making it possible to separate it from true diffuse light in Virgo. We use our imaging to trace and measure the color of the diffuse tidal streams and ICL in the Virgo core near M87, in fields adjacent to the core including the M86/M84 region, and to the south of the core around M49 and subcluster B, along with the more distant W{sup ′} cloud around NGC 4365. Overall, the bulk of the projected ICL is found in the Virgo core and within the W{sup ′} cloud; we find little evidence for an extensive ICL component in the field around M49. The bulk of the ICL we detect is fairly red in color (B − V = 0.7–0.9), indicative of old, evolved stellar populations. Based on the luminosity of the observed ICL features in the cluster, we estimate a total Virgo ICL fraction of 7%–15%. This value is somewhat smaller than that expected for massive, evolved clusters, suggesting that Virgo is still in the process of growing its extended ICL component. We also trace the shape of M87's extremely boxy outer halo out to ∼150 kpc, and show that the current tidal stripping rate from low luminosity galaxies is insufficient to have built M87's outer halo over a Hubble time. We identify a number of previously unknown low surface brightness structures around galaxies projected close to M86 and M84. The extensive diffuse light seen in the infalling W{sup ′} cloud around NGC 4365 is likely to be subsumed in the general Virgo ICL component once the group enters the cluster, illustrating the importance of group infall in generating ICL. Finally, we also identify another large and extremely low surface brightness ultradiffuse galaxy, likely in the process of being shredded by the cluster tidal field. With the survey complete, the full imaging data set is now available for public release.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Detection of Extraplanar Diffuse Ionized Gas in M83

We present the first kinematic study of extraplanar diffuse ionized gas (eDIG) in the nearby, face-on disk galaxy M83 using optical emission-line spectroscopy from the Robert Stobie Spectrograph on the Southern African Large Telescope. We use a Markov Chain Monte Carlo method to decompose the [N ii]λλ 6548, 6583, Hα, and [S ii]λλ 6717, 6731 emission lines into H ii region and diffuse ionized gas emission. Extraplanar, diffuse gas is distinguished by its emission-line ratios ([N ii]λ6583/Hα ≳ 1.0) and its rotational velocity lag with respect to the disk (Δv=−24 km s{sup −1} in projection). With interesting implications for isotropy, the velocity dispersion of the diffuse gas, σ=96 km s{sup −1}, is a factor of a few higher in M83 than in the Milky Way and nearby, edge-on disk galaxies. The turbulent pressure gradient is sufficient to support the eDIG layer in dynamical equilibrium at an electron scale height of h{sub z}=1 kpc. However, this dynamical equilibrium model must be finely tuned to reproduce the rotational velocity lag. There is evidence of local bulk flows near star-forming regions in the disk, suggesting that the dynamical state of the gas may be intermediate between a dynamical equilibrium and a galactic fountain flow. As one of the first efforts to study eDIG kinematics in a face-on galaxy, this study demonstrates the feasibility of characterizing the radial distribution, bulk velocities, and vertical velocity dispersions in low-inclination systems.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Parallel Diffusion Coefficient of Energetic Charged Particles in the Inner Heliosphere from the Turbulent Magnetic Fields Measured by Parker Solar Probe

Diffusion coefficients of energetic charged particles in turbulent magnetic fields are a fundamental aspect of diffusive transport theory but remain incompletely understood. In this work, we use quasi-linear theory to evaluate the spatial variation of the parallel diffusion coefficient κ ∥ from the measured magnetic turbulence power spectra in the inner heliosphere. We consider the magnetic field and plasma velocity measurements from Parker Solar Probe made during Orbits 5–13. The parallel diffusion coefficient is calculated as a function of radial distance from 0.062 to 0.8 au, and the particle energy from 100 keV to 1 GeV. We find that κ ∥ increases exponentially with both heliocentric distance and energy of particles. The fluctuations in κ ∥ are related to the episodes of large-scale magnetic structures in the solar wind. By fitting the results, we also provide an empirical formula of κ ∥ = (5.16 ± 1.22) × 10 18 r 1.17 ± 0.08 E 0.71 ± 0.02 (cm 2 s -1 ) in the inner heliosphere, which can be used as a reference in studying the transport and acceleration of solar energetic particles as well as the modulation of cosmic rays.

79 ASTRONOMY AND ASTROPHYSICS↗