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At least 415 records · Page 23
All sourcesNASA NTRSDOE OSTI
NASA NTRS1993

Variable Refractive Index Effects on Radiation in Semitransparent Scattering Multilayered Regions

A simple set of equations is derived for predicting the temperature distribution and radiative energy flow in a semitransparent layer consisting of an arbitrary number of laminated sublayers that absorb, emit, and scatter radiation. Each sublayer can have a different refractive index and optical thickness. The plane composite region is heated on each exterior side by a different amount of incident radiation. The results are for the limiting case where heat conduction within the layers is very small relative to radiative transfer, and is neglected. The interfaces are assumed diffuse, and all interface reflections are included in the analysis. The thermal behavior is readily calculated from the analytical expressions that are obtained. By using many sublayers, the analytical expressions provide the temperature distribution and heat flow for a diffusing medium with a continuously varying refractive index, including internal reflection effects caused by refractive index gradients. Temperature and heat flux results are given to show the effect of variations in refractive index and optical thickness through the multilayer laminate.

Siegel, R.↗
DOE OSTI2025

Analysis of Silver Release from Furnace-Tested TRISO Particles

High temperature testing of intact TRISO particles previously irradiated in the AGR-5/6/7 experiment was performed in the Furnace for Irradiated TRISO Testing (FITT) to directly confirm diffusive release of silver and europium from intact TRISO particles. Testing was conducted from 1,100–1,600°C for exposure times up to 100 h to directly confirm silver through layer release below safety testing temperatures. The FITT analysis showed highest levels of silver release at 1,300–1,400°C which confirms athermal release behaviors previous observed in step-wise and transient safety tests. Additionally, release was non-uniform with some particles releasing a majority of their inventory while others did not appear to release silver under identical testing conditions, which was consistent with historic observations. An assessment of the effective silver diffusion coefficient in the SiC layer was conducted and indicated maximum values in the 1,300–1,400°C range. The magnitude of the calculated diffusion coefficients also exceeded currently accepted diffusion coefficients. The release behavior of europium from intact particles was also analyzed in FITT for at 1,450–1,550°C for 500 h to 750 h. Direct confirmation of europium release below safety testing temperatures was confirmed absent contributions from matrix release. The analysis indicated europium release follows a general Arrhenius behavior and suggests general uniform release and indicates irradiation conditions influence observed release response. Calculated diffusion kinetics agree well with historic experiments.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2020

D retention and depth profile behavior for single crystal tungsten with high temperature neutron irradiation

Single crystalline W (tungsten) samples irradiated at 633, 963 and 1073 K by neutrons to a damage level of 0.1 dpa were exposed to a high-flux D (deuterium) plasma at 673, 873 and 973 K, respectively, in TPE (Tritium Plasma Experiment) at INL (Idaho National Laboratory). Deuterium desorption was analyzed by TDS (Thermal Desorption Spectroscopy), and D depth profiles were determined by NRA (Nuclear Reaction Analysis) at SNL (Sandia National Laboratories). HIDT (Hydrogen Isotope Diffusion and Trapping) simulation code was applied to evaluate D behavior for neutron-damaged W at higher temperature. The D retention at depths up to 3 f.tm for the neutron-damaged sample at 673 K was two orders of magnitude larger than that for undamaged tungsten, and its D desorption spectrum had a single broad stage at around 900 K. As the neutron irradiation/plasma exposure temperature increased, D retention was largely reduced, and the desorption temperature was increased to higher temperatures above 1100 K. The D depth profiles by NRA also showed D migration toward bulk by higher temperature irradiation, compared to undamaged W. The HIDT simulation indicated that the major binding energy of D was changed from 1.43 eV to 2.07 eV at higher neutron irradiation and plasma exposure temperatures, suggesting that some vacancies and small vacancy clusters would aggregate to form larger voids, or depopulation of weak traps at high D plasma exposure temperatures. It can be said that more stable trapping sites played dominant roles in the D retention at higher neutron irradiation and plasma exposure temperature. The binding energy by HIDT simulation was almost consistent with the reported value by TMAP, but the consideration of not only total D retention measured by TDS but also D depth profile by NRA led to the more accurate D behavior in neutron-damaged W.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Hydrogen motion in near stoichiometric yttrium dihydride at elevated temperatures

The high-temperature motion of hydrogen in near stoichiometric yttrium dihydride (YH x , x = 1.62 and 1.87 at.%) was investigated using incoherent quasi-elastic neutron scattering and Density Functional Theory (DFT) calculations as a function of hydrogen stoichiometry. Translational motion (diffusivity) of hydrogen in yttrium dihydride was only observed in a temperature range of 1073–1173 K under vacuum environment. Here, the hydrogen motion was found to be limited to the tetrahedral sublattice, and diffusivity of hydrogen was observed to increase with decreasing hydrogen stoichiometry. The same behavior was also supported with DFT calculations. The DFT results also indicated that certain migration paths with smaller energy barriers favored H jump resulting in higher diffusivities.

08 HYDROGEN↗
DOE OSTI2024

First principles density functional theory study of tritium species adsorption on Ni(111) surface and diffusion in nickel-sublayer for tritium storage

The nickel-plated zircaloy-4 is used as a tritium ( 3 H) getter in the tritium-producing burnable absorber rods (TPBARs) to capture 3 H produced in the 6 Li-riched annular γ-LiAlO 2 pellet under neutron irradiation. The experimental data and our previous theoretical results showed that the 3 H species produced from the γ-LiAlO 2 pellet were mainly 3 H 2 and 3 H 2 O. These 3 H species diffuse from the surface of the LiAlO 2 pellet across vacuum to the nickel-plated zircaloy-4 getter and then further diffuse into the getter to chemically form metal hydrides. While a number of studies show that oxygen binds strongly as compared to 3 H on the nickel (Ni) layer, the detailed mechanism of 3 H species absorption and diffusion across the Ni plate and Ni/Zr interface are still unclear. By employing density functional theory calculations, here we explored the 3 H 2 and 3 H 2 O species adsorption and dissociation on the Ni(111) surface and diffusion into the Ni sublayer. Our results indicated that the 3 H 2 and 3 H 2 O dissociate on the Ni(111) surface. The NiO x and Ni(O 3 H) x could be formed in the Ni layer due to the higher oxygen (O) diffusion energy barrier and formation of Ni vacancy defects. The oxygen was found to be retained in the Ni layer from diffusing across the Ni–Zr interface. This was revealed by comparing the diffusion barriers for 3 H with O. 3 H was found to have nearly three times smaller diffusion barrier than for O, making 3 H comparatively easier to diffuse through the Ni layer. In conclusion, the obtained results provide guidelines for experimental measurements on 3 H retention behavior in TPBARs and may open further avenues to explore the impurity effects on 3 H diffusion and storage at the Ni/zircaloy interfaces.

Tafen, De Nyago [National Energy Technology Lab. (↗
DOE OSTI2024

Unified understanding of the impact of semiflexibility, concentration, and molecular weight on macromolecular-scale ring diffusion

Conformationally fluctuating, globally compact macromolecules such as polymeric rings, single-chain nanoparticles, microgels, and many-arm stars display complex dynamic behaviors due to their rich topological structure and intermolecular organization. Synthetic rings are hybrid objects with conformations that display both ideal random walk and compact globular features, which can serve as models of genomic DNA. To date, emphasis has been placed on the effect of ring molecular weight on their unusual behaviors. Here, we combine simulations and a microscopic force-level theory to build a unified understanding for how key aspects of ring dynamics depend on different tunable molecular properties including backbone rigidity, monomer concentration, degree of traditional entanglement, and molecular weight. Our large-scale molecular dynamics simulations of ring melts with very different backbone stiffnesses reveal unanticipated behaviors which agree well with our generalized theory. This includes a universal master curve for center-of-mass diffusion constants as a function of molecular weight scaled by a chemistry and thermodynamic state-dependent critical molecular weight that generalizes the concept of an entanglement cross-over for linear chains. The key physics is how backbone rigidity and monomer concentration induced changes of the entanglement length, interring packing, degree of interpenetration, and liquid compressibility slow down space-time dynamic-force correlations on macromolecular scales. A power law decay of the center-of-mass diffusion constant with inverse molecular weight squared is the first consequence, followed by an ultraslow activated hopping transport regime. Our results set the stage to address slow dynamics and kinetic arrest in different families of compact synthetic and biological polymeric systems.

Science & Technology - Other Topics↗
DOE OSTI2022

Analytical homogenization techniques applied to the Fickian diffusion: Effective diffusivity coefficient

For multiple applications in nuclear energy, the ability to accurately represent material behavior with a simplified model is important to facilitate practical engineering-scale simulations. In this work, we focus on the homogenized thermal response of a medium containing spherical inclusions, similar to a fuel form (compact or pebble) containing TRISO particles. An extensive survey on effective thermal conductivity modeling was performed in our previous study, considering a random distribution of mono-sized spherical inclusions in a continuous matrix. Using the analogy between heat conduction and the simplified Fickian diffusion (or fission product species conservation), we can use the same analytical homogenization methods to obtain ETC as for the effective diffusivity coefficient (EDC). We performed several numerical experiments at varying conditions to assess the validity of our hypothesis for EDC calculations.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
NASA NTRS1997

Extinguishment of a Diffusion Flame Over a PMMA Cylinder by Depressurization in Low-Gravity

The behavior of flames in low-speed flows in low-gravity is relevant to spacecraft fire safety. Previous work has shown that flames in the presence of low-speed forced flows in low-gravity may be more flammable than in a forced flow of the same magnitude in normal gravity. Additionally, fire suppression plans for the International Space Station include the use of venting (depressurization) as an emergency option for extinguishing fires. This procedure would induce flows in the affected compartment that could temporarily intensify the fire, as was observed in flammability tests of solids conducted on board Skylab. Despite a general Understanding, current knowledge of the combined effects of reduced pressure and forced flow on a burning solid in low-gravity is inadequate for the design of a venting extinguishment system. Previous studies in low-g have examined flammability limits for thermally thin solids. However, there are differences when burning thick materials because the interior solid-phase temperature continuously changes, which affects the percentage of gas-phase heat feedback to the solid-phase. Changes in the heat feedback to the solid-phase can affect the flammability characteristics of the material. In the current work, the extinction of a diffusion flame burning over PMMA (polymethyl methacrylate) cylinders during depressurization with a low-speed cross flow was examined experimentally and via numerical simulations.

Goldmeer, Jeffrey S.↗
NASA NTRS2000

Gravity Effects in Diffusive Coarsening of Bubble Lattices: von Neumann's Law

von Neumann modelled the evolution of two-dimensional soap froths as a purely diffusive phenomenon; the area growth of a given cell was found to depend only on the geometry of the bubble lattice. In the model, hexagons are stable, pentagons shrink and heptagons grow. The simplest equivalent to the area growth law is / approximately t(sub beta). The result depends on assuming (1) an incompressible gas; (2) bubble walls which meet at 120 deg and (3) constant wall thickness and curvature. Each assumption is borne out in experiments except the last one: bubble wall thickness between connecting cells varies in unit gravity because of gravity drainage. The bottom part of the soap membrane is thickened, the top part is thinned, such that gas diffusion across the membrane shows a complex dependence on gravity. As a result, experimental tests of von Neumann's law have been influenced by effects of gravity; fluid behavior along cell borders can give non-uniform wall thicknesses and thus alter the effective area and gas diffusion rates between adjacent bubbles. For area plotted as a function of time, Glazier (J.A. Glazier, S.P. Gross, and I. Stavans, Phys. Rev. A. 36, 306 (1987); J. Stavans, J.A, Glazier, Phys. Rev. Lett. 62, 1318 (1989).) suggest that in some cases their failure to observe von Neumann's predicted growth exponent ((sup beta)theor(sup =1; beta)exp(sup =0.70 + 0.10)) may have been the result of such "fluid drainage onto the lower glass plate". Additional experiments which varied plate spacing gave different beta exponents in a fashion consistent with this suggestion. During preliminary long duration experiments (approximately 100 h) aboard Spacelab-J, a low-gravity test of froth coarsening has examined (1) power law scaling of von Neumann's law (beta values) in the appropriate diffusive limits; (2) new bubble lattice dynamics such as greater fluid wetting behavior on froth membranes in low gravity; and (3) explicit relations for the gravity dependence of the second moment (or disorder parameter) governing the geometric spread in cell-sidedness around the mean of perfect hexagonal filling. By reducing the gravity-induced distortion in lattice wall thickness, the diffusion-limited regime of bubble coarsening becomes available for performing critical tests of network dynamics.

Noever, David A.↗
NASA NTRS1992

Nonlinear vibration and radiation from a panel with transition to chaos

The dynamic response of an aircraft panel forced at resonance and off-resonance by plane acoustic waves at normal incidence is investigated experimentally and numerically. Linear, nonlinear (period doubling), and chaotic responses are obtained by increasing the sound pressure level of the excitation. The response time history is sensitive to the input level and to the frequency of excitation. The change in response behavior is due to a change in input conditions, triggered either naturally or by modulation of the bandwidth of the incident waves. Off-resonance bifurcation is diffused and difficult to maintain; thus the panel response drifts into a linear behavior. The acoustic pressure emanated by the panel is either linear or nonlinear as is the vibration response. The nonlinear effects accumulate during the propagation with distance. Results are also obtained on the control of the panel response using damping tape on an aluminum panel and a graphite epoxy panel having the same size and weight. Good agreement is obtained betwen the experimental and numerical results.

Maestrello, Lucio↗
NASA NTRS1992

Nonlinear vibration and radiation from a panel with transition to chaos induced by acoustic waves

The dynamic response of an aircraft panel forced at resonance and off-resonance by plane acoustic waves at normal incidence is investigated experimentally and numerically. Linear, nonlinear (period doubling) and chaotic responses are obtained by increasing the sound pressure level of the excitation. The response time history is sensitive to the input level and to the frequency of excitation. The change in response behavior is due to a change in input conditions, triggered either naturally or by modulation of the bandwidth of the incident waves. Off-resonance, bifurcation is diffused and difficult to maintain, thus the panel response drifts into a linear behavior. The acoustic pressure emanated by the panel is either linear or nonlinear as is the vibration response. The nonlinear effects accumulate during the propagation with distance. Results are also obtained on the control of the panel response using damping tape on aluminum panel and using a graphite epoxy panel having the same size and weight. Good agreement is obtained between the experimental and numerical results.

Maestrello, Lucio↗
DOE OSTI2023

Zirconium nanoparticle coating development for FCCI diffusion barrier in nuclear cladding

Fuel clad chemical interaction (FCCI) is a pervasive issue for metallic nuclear fuels. FCCI can damage cladding, reduce thermal efficiency, and compromise the structural integrity of the fuel rod. In this study, we evaluated the FCCI mitigation capabilities of electrophoretically-deposited Zr nanoparticle coatings on ferritic-martensitic stainless-steel cladding (HT9). Zr was deposited on the internal surface of 6 mm outer diameter cladding using electrophoretic deposition (EPD). Thickness varied among samples with similar EPD conditions. A uniformly coated sample was selected and sent to the Argonne Tandem Linac Accelerator System (ATLAS) to simulate the coating's behavior under irradiation conditions. Furthermore, the coating prevented FCCI in diffusion couple studies. Results of this study confirm that Zr could potentially make an effective FCCI barrier in metallic fuel rods but the deposition process needs improvement.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Phosphorus diffusion and deactivation during SiGe oxidation

Dopant profiles near the semiconductor–oxide interface are critical for microelectronic device performance. As the incorporation of Si 1−x Ge x into transistors continues to increase, it is necessary to understand the behavior of dopants in Si 1−x Ge x . In this paper, the diffusion and electrical activation of phosphorus within a strained, single-crystal Si 0.7 Ge 0.3 layer on Si during oxidation are reported. Both layers were uniformly doped, in situ, with an average phosphorus concentration of 4 × 10 19 atoms/cm 3 . After high-temperature oxidation, secondary ion mass spectrometry measurements revealed that the bulk of the phosphorus diffuses out of only the SiGe layer and segregates at the oxidizing SiGe–SiO 2 interface. Hall effect measurements corroborate the observed phosphorus loss and show that the phosphorus diffusing to the oxidizing interface is electrically inactive. Through density functional theory (DFT) calculations, it is shown that phosphorus interstitials prefer sites near the SiGe–SiO 2 interface. Finally, based on a combination of experimental data and DFT calculations, we propose that the phosphorus atoms are displaced from their lattice sites by Ge interstitials that are generated during SiGe oxidation. The phosphorus atoms then migrate toward the SiGe–SiO 2 interface through a novel mechanism of hopping between Ge sites as P–Ge split interstitials. Once they reach the interface, they are electrically inactive, potentially in the form of interstitial clusters or as part of the reconstructed interface or oxide.

Thornton, Chappel S.↗
DOE OSTI2022

Tuning the Co/Fe ratio in BaCo x Fe 0.8– x Zr 0.1 Y 0.1 O 3– δ , a promising triple ionic and electronic conducting oxide, to boost electrolysis and fuel cell performance

The triple conducting oxide BaCo 0.4 Fe 0.4 Zr 0.1 Y0.1O 3–δ (BCFZY4411), which accommodates simultaneous transport of protons, oxygen ions, and p-type electronic carriers, has been intensively investigated in recent years as a high-performance positive electrode material for fuel cell and electrolysis applications. The heavy Co and Fe-based transition metal doping in BCFZY4411 ensures adequate electrical conductivity while the multiple oxidation states of Co and Fe assist the electrocatalytic and redox ability. Despite the considerable role of Co and Fe transition metal doping in controlling electrochemical activity, however, the study of alternative BCFZY compositions with varying Co/Fe ratios has not yet been pursued. Here, we evaluate the electrochemical performance of a series of BaCo x Fe 0.8–x Zr 0.1 Y0.1O 3–δ compositions with varying Co/Fe ratio (x = 0.1, 0.2, 0.4, 0.6, 0.7) and use oxygen ion tracer diffusion and in situ high-temperature X-ray diffraction to investigate the effect of Co/Fe ratio on electrocatalytic activity, electronic conductivity, oxygen ion incorporation and transport kinetics, and thermomechanical behavior. We find that Co-rich BCFZY7111 yields the highest performance due to exceptionally high oxygen vacancy diffusion and shows a lower and more linear thermal expansion behavior compared to Fe-rich compositions. A protonic ceramic button cell incorporating a BCFZY7111 positive electrode yields a peak power density of 695 mW cm –2 under fuel cell mode and an electrolysis current density of 1976 mA cm –2 at 1.4 V at 600 °C, underscoring the promise of this new BCFZY electrode composition.

30 DIRECT ENERGY CONVERSION↗
NASA NTRS1987

Low Reynolds number modeling of turbulent flows with and without wall transpiration

A full Reynolds-stress closure that is capable of describing the flow all the way to the wall is formulated. The closure is based on the conventional high Reynolds number form of the redistribution model, the inclusion of molecular diffusion, and a modified dissipation model to account for viscous effects near a wall. Two dissipation models are investigated along with two gradient diffusion and two redistribution models. Their respective effects on the calculated flow properties are assessed by comparing them with the data of fully developed turbulent flows and a developing pipe flow with wall transpiration. The near-wall behavior is very well predicted; however, the wall correction to the redistribution modeling is found to have little effect on the calculated results. The overall behavior of the fully developed turbulent flows is best described by a nonisotropic gradient diffusion model, a return-to-isotropy redistribution model, and a dissipation model that accounts for viscous behavior near a wall. This same closure also gives the best prediction of the axial pressure drop behavior along a pipe with a uniform wall suction. Furthermore, the near-wall behavior of such a flow is very well predicted by this closure.

So, Ronald M. C.↗
DOE OSTI2020

Scaling Laws of Exciton Recombination Kinetics in Low Dimensional Halide Perovskite Nanostructures

Carrier recombination is a crucial process governing the optical properties of a semiconductor. Although various theoretical approaches have been utilized to describe carrier behaviors, a quantitative understanding of the impact of defects and interfaces in low dimensional semiconductor systems is still elusive. Here, we develop a model system consisting of chemically tunable, highly luminescent halide perovskite nanocrystals to illustrate the role of carrier diffusion and material dimensionality on the carrier recombination kinetics and luminescence efficiency. Our advanced synthetic methods provide a well-controlled colloidal system consisting of nanocrystals with different aspect ratios, halide compositions, and surface conditions. Using this system, we reveal the scaling laws of photoluminescence quantum yield and radiative lifetime with respect to the aspect ratio of nanocrystals. The scaling laws derived herein are not only a phenomenological observation but proved a powerful tool disentangling the carrier dynamics of microscopic systems in a quantitative and interpretable manner. The investigation of our model system and theoretical formulation bring to light the dimensionality, as a hidden constraint on carrier dynamics, and identify the diffusion length as an important parameter that distinguishes nanoscale and macroscale carrier behaviors. Furthermore, the conceptual distinction in carrier dynamics in different dimensionality regimes informs new design rules for optical devices where complex microstructures are involved.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Over-Potential Tailored Thin and Dense Lithium Carbonate Growth in Solid Electrolyte Interphase for Advanced Lithium Ion Batteries

A stable solid electrolyte interphase (SEI) is highly desired to prevent parasitic reactions during normal operation of lithium-ion batteries (LIBs). Lithium carbonate (Li 2 CO 3 ) is one of the most significant components for smooth SEI passivation layers; while the formation mechanism and special distribution of the Li 2 CO 3 layer has not yet been illustrated. In this study, an over-potential tailored Li 2 CO 3 growth mechanism based on the typical hard carbon anode is demonstrated. With an increase in the over-potential, the size of Li 2 CO 3 decreases gradually as the amount increases. When the over-potential is large (potential at 0.01 V), a Li 2 CO 3 -rich thin and dense inorganic layer with the average thickness of 4.4 nm in the SEI is constructed. The special SEI the completely wraps the boundaries of the anode enables a larger Li-ion de-solvation energy barrier and a lower Li-ion diffusion energy barrier, which supports low self-discharge behavior and a fast kinetic rate at the anode. More generally, this Li 2 CO 3 growth mechanism is also applicable to commercialized graphite anodes and similar results are also obtained. Therefore, this work provides a new insight into the Li 2 CO 3 growth mechanism in SEIs, as well as a guideline for the design of stable artificial SEIs.

25 ENERGY STORAGE↗
DOE OSTI2020

Defect cluster and nonequilibrium gas bubble associated growth in irradiated UMo fuels – a cluster dynamics and phase field model

Irradiation examination shows that gas bubble swelling kinetics is much faster after irradiation-induced recrystallization than that prior recrystallization in UMo fuels. It implies that gas bubbles in coarse grains and small recrystallized grains have different growth behavior. In this work, a phase-field model of gas bubble evolution integrating microstructure dependent cluster dynamics has been developed, for the first time, to study the gas bubble swelling behavior in the recrystallization zone of UMo fuels. Generation, diffusion, reaction, sink, emission and clustering of vacancies and interstitials are described by the cluster dynamics model while a phase-field model is used to describe the evolution of non-equilibrium gas bubbles including nucleation and growth. With the coupled model, the effect of defect generation rate, clustering rate, interstitial emission and sink rates on grain boundaries on the gas bubble evolution are systematically simulated. A set of model parameters (defect generation rate, clustering rate, interstitial emission and sink rates) is determined by comparing measured and simulated gas bubble swelling kinetics. The results demonstrate that interstitial clustering is one of the important physical mechanisms which results in a fast gas bubble swelling kinetics in the recrystallization zone. The developed model can also be extended to study the associated growth of defect and second phase precipitates often observed in irradiated materials.

Hu, Shenyang↗