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FY18Q1 Quarterly Report: Radiation Enhanced Diffusion of Ag, Ag-Pd, Eu, and Sr in Neutron Irradiated PyC/SiC Diffusion Couples
Obtaining accurate diffusion kinetics in materials representative of those found in tristructural-isotopic (TRISO) coated particle fuel is needed to predict the diffusive release of the same fission products in reactor. Planar diffusion couples with representative pyrocarbon (PyC) and silicon carbide (SiC) layers are being produced using the same fluidized-bed chemical vapor deposition (FB-CVD) technology used to produce TRISO particles from the first irradiation experiment of the Advanced Gas Reactor Fuel Qualification and Development Program (AGR). The layer properties of the planar diffusion couples are tailored to meet the specified PyC density and microstructure of the SiC layer as defined by the AGR program. The influence of these variables on diffusion is also being explored by producing PyC and SiC variants. The pathway to producing the diffusion couples is discussed.
FY18Q3 Quarterly Report: Radiation Enhanced Diffusion of Ag, Ag-Pd, Eu, and Sr in Neutron Irradiated PyC/SiC Diffusion Couples
Obtaining accurate diffusion kinetics in materials representative of those found in tristructural-isotopic (TRISO) coated particle fuel is needed to predict the diffusive release of fission products in reactor. Planar diffusion couples with representative pyrocarbon (PyC) and silicon carbide (SiC) layers are being produced using the same fluidized-bed chemical vapor deposition (FBCVD) technology used to produce TRISO particles from the first irradiation experiment of the Advanced Gas Reactor (AGR) Fuel Qualification and Development Program. The layer properties of the planar diffusion couples are tailored to meet the specified PyC density and microstructure of the SiC layer as defined by the AGR program. The influence of these variables on diffusion is also being explored by producing PyC and SiC variants. The pathway to producing the diffusion couples is discussed and builds upon efforts described in previous reports [1–3].
(Almost) Dark Galaxies in the ALFALFA Survey: Isolated H i-bearing Ultra-diffuse Galaxies
Here, we present a sample of 115 very low optical surface brightness, highly extended, H i-rich galaxies carefully selected from the ALFALFA survey that have similar optical absolute magnitudes, surface brightnesses, and radii to recently discovered "ultra-diffuse" galaxies (UDGs). However, these systems are bluer and have more irregular morphologies than other UDGs, are isolated, and contain significant reservoirs of H i. We find that while these sources have normal star formation rates for H i-selected galaxies of similar stellar mass, they have very low star formation efficiencies. We further present deep optical and H i-synthesis follow-up imaging of three of these H i-bearing ultra-diffuse sources. We measure H i diameters extending to ~40 kpc, but note that while all three sources have large H i diameters for their stellar mass, they are consistent with the H i mass–H i radius relation. We further analyze the H i velocity widths and rotation velocities for the unresolved and resolved sources, respectively, and find that the sources appear to inhabit halos of dwarf galaxies. Finally, we estimate spin parameters, and suggest that these sources may exist in high spin parameter halos, and as such may be potential H i-rich progenitors to the ultra-diffuse galaxies observed in cluster environments.
Quantification of the effects of generation volume, surface recombination velocity, and diffusion length on the electron-beam-induced current and its derivative Determination of diffusion lengths in the low micron and submicron ranges
A systematic and quantitative analysis is carried out to investigate the effects of the shape (point, cube, Gaussian) and size of the generation volume, the surface recombination velocity, and the diffusion length on the electron-beam-induced current (EBIC) and its derivative (DEIC). Thick homogeneously doped samples exhibiting diffusion lengths in the low micron and submicron range are considered. The results are presented in computed EBIC curves as a function of scanning distance and of the ratio true diffusion length/effective diffusion length. Shown using these curves are: (1) a simple and yet rigorous method for the determination of the true diffusion length, taking into consideration all of the factors cited above, (2) a method for the rapid determination of the surface recombination velocity, (3) the condition under which the source shape becomes insignificant, and (4) a new value for the lower limit of the diffusion length which can be determined by the EBOC technique.
Self diffusion of alkaline-Earth in Ca-Mg-aluminosilicate melts: Experimental improvements on the determination of the self-diffusion coefficients
Experimental studies of self-diffusion isotopes in silicate melts often have quite large uncertainties when comparing one study to another. We designed an experiment in order to improve the precision of the results by simultaneously studying several elements (Mg, Ca, Sr, Ba) during the same experiment thereby greatly reducing the relative experimental uncertainties. Results show that the uncertainties on the diffusion coefficients can be reduced to 10 percent, allowing a more reliable comparison of differences of self-diffusion coefficients of the elements. This type of experiment permits us to study precisely and simultaneously several elements with no restriction on any element. We also designed an experiment to investigate the possible effects of multicomponent diffusion during Mg self-diffusion experiments by comparing cases where the concentrations of the elements and the isotopic compositions are different. The results suggest that there are differences between the effective means of transport. This approach should allow us to investigate the importance of multicomponent diffusion in silicate melts.
Similarity solutions of reaction–diffusion equation with space- and time-dependent diffusion and reaction terms
We consider solvability of the generalized reaction–diffusion equation with both space- and time-dependent diffusion and reaction terms by means of the similarity method. By introducing the similarity variable, the reaction–diffusion equation is reduced to an ordinary differential equation. Matching the resulting ordinary differential equation with known exactly solvable equations, one can obtain corresponding exactly solvable reaction–diffusion systems. Several representative examples of exactly solvable reaction–diffusion equations are presented.
The arbitrary order mimetic finite difference method for a diffusion equation with a non-symmetric diffusion tensor
Here, we present the arbitrary order mimetic finite difference (MFD) discretization for the diffusion equation with non-symmetric tensorial diffusion coefficient in a mixed formulation on general polygonal meshes. The diffusion tensor is assumed to be positive definite. The asymmetry of the diffusion tensor requires changes to the standard MFD construction. We also present new approach for the construction that guarantees positive definiteness of the non-symmetric mass matrix in the space of discrete velocities. The numerically observed convergence rate for the scalar quantity matches the predicted one in the case of the lowest order mimetic scheme. For higher orders schemes, we observed super-convergence by one order for the scalar variable which is consistent with the previously published result for a symmetric diffusion tensor. The new scheme was also tested on a time-dependent problem modeling the Hall effect in the resistive magnetohydrodynamics.
First-principles study of transition-metal nitrides as diffusion barriers against Al
Using density-functional theory based first-principles calculations we provided a comparative study of the diffusion barrier properties of TiN, ZrN, and HfN against Al for U-Mo dispersion fuel applications. We firstly examined the thermodynamic stability of these transition-metal nitrides with Al. The calculated heats of reaction show that both TiN and ZrN are thermodynamically unstable diffusion barrier materials, which might be decomposed by Al at relatively high temperatures. As a comparison, HfN is a stable diffusion barrier material for Al. To evaluate the kinetic stability of these nitride systems against Al diffusion, we investigated the diffusion mechanisms of Al in TiN, ZrN and HfN using atomic scale simulations. The effect of non-stoichiometry on the defect formation and Al migration was systematically studied. (C) 2015 ELSEVIER B.V. All rights reserved
Chemical imaging and diffusion of hydrogen and lithium in lithium aluminate
Not Available
Cation–Ligand Interactions Dictate Salt Partitioning and Diffusivity in Ligand-Functionalized Polymer Membranes
Membranes are an attractive alternative to current thermal separations due to their scalability and energy efficiency in desalinating water. Unfortunately, many of the conventional membrane materials available today are unable to differentiate between ionic solutes, especially alkali cations, compromising their use in ion–ion separations. Inspired by the ion-specific interactions exhibited by biological ion channels, recent research efforts have focused on synthesizing and characterizing new polymeric materials that incorporate ligands into polymer networks to bias solubility and/or diffusivity of one cationic species over another. Despite these efforts, little is known about the influence of incorporating ligands into polymer membranes on solubility and diffusivity of the complexing species. In this study, we first build a qualitative model of salt partitioning, diffusivity, and permeability in generic cation-complexing ligand-functionalized polymer membranes. Next, to validate our model and hypotheses, we perform atomistic molecular dynamics simulations of a 12-crown-4-functionalized membrane in the presence of alkali halide salts at low concentration. Generally, cation complexation enhances cation solubility but decreases diffusivity. Interestingly, the reduction in diffusivity is predicted to be larger than the enhancement in solubility for materials which operate by the mechanisms proposed in our physical picture, ultimately resulting in a reduction in the permeability of the selectively complexing ion.
Effects of concentration-dependent elastic modulus on Li-ions diffusion and diffusion-induced stresses in spherical composition-gradient electrodes
The composition-gradient electrode material is considered as one of the most promising materials for lithium-ion batteries because of its excellent electrochemical performance and thermal stability. In this work, the effects of concentration-dependent elastic modulus on Li-ions diffusion and diffusion-induce stress in the composition-gradient electrodes were studied. The coupling equations of elasticity and diffusion under both potentiostatic charging and galvanostatic charging were developed to obtain the distributions of both the Li-ions concentration and the stress. The results indicated that the effects of the concentration-dependent elastic modulus on the Li-ions diffusion and the diffusion-induce stresses are controlled by the lithiation induced stiffening factor in the composition-gradient electrodes: a low stiffening factor at the center and a high stiffening factor at the surface lead to a significant effect, whereas a high stiffening factor at the center and a low stiffening factor at the surface result in a minimal effect. The results in this work provide guidance for the selection of electrode materials.
Multicomponent diffusion in molten salt NaF-ZrF{sub 4}: Dynamical correlations and Maxwell–Stefan diffusivities
NaF-ZrF{sub 4} is used as a waste incinerator and as a coolant in Generation IV reactors.Structural and dynamical properties of molten NaF-ZrF{sub 4} system were studied along with Onsagercoefficients and Maxwell–Stefan (MS) Diffusivities applying Green–Kubo formalism and molecular dynamics (MD) simulations. The zirconium ions are found to be 8 fold coordinated with fluoride ions for all temperatures and concentrations. All the diffusive flux correlations show back-scattering. Even though the MS diffusivities are expected to depend very lightly on the composition because of decoupling of thermodynamic factor, the diffusivity Đ{sub Na-F} shows interesting behavior with the increase in concentration of ZrF{sub 4}. This is because of network formation in NaF-ZrF{sub 4}. Positive entropy constraints have been plotted to authenticate negative diffusivities observed.
Helium diffusion and bubble evolution in tungsten nanotendrils
Abstract not provided.
Adaptation of the GRAAL model of Glass Reactivity to accommodate non-linear diffusivity
Not Available
FY18Q2 Quarterly Report: Radiation Enhanced Diffusion of Ag, Ag-Pd, Eu, and Sr in Neutron Irradiated PyC/SiC Diffusion Couples
Obtaining accurate diffusion kinetics in materials representative of those found in tristructural-isotopic (TRISO) coated particle fuel is needed to predict the diffusive release of fission products in reactor. Planar diffusion couples with representative pyrocarbon (PyC) and silicon carbide (SiC) layers are being produced using the same fluidized-bed chemical vapor deposition (FBCVD) technology used to produce TRISO particles from the first irradiation experiment of the Advanced Gas Reactor (AGR) Fuel Qualification and Development Program. The layer properties of the planar diffusion couples are tailored to meet the specified PyC density and microstructure of the SiC layer as defined by the AGR program. The influence of these variables on diffusion is also being explored by producing PyC and SiC variants.
Shallow n(+) diffusion into InP by an open-tube diffusion technique
Very shallow n(+) layers have been obtained in InP by using gallium sulfide as a source for sulfur diffusion, and chemically vapor-deposited SiO2 as a cap. Diffusions were carried out from 585 to 725 C in an open-tube system with a nitrogen ambient. The doping profile of sulfur in InP is estimated to be of the complementary error function type with a surface concentration of 5.6 x 10 to the 18th/cc and a diffusion constant of 1.1 x 10 to the -14th sq cm/s at 670 C. Diodes made on n(+)-p junctions obtained by this diffusion technique show ideality factors close to unity and saturation current densities as low as 3.4 x 10 to the -15th A/sq cm, signifying the presence of a defect-free junction. These diffusions, with junction depths in the 400-700 A range, are ideal for solar cell applications.
Interdiffusion in Ni-rich, Ni-Cr-Al alloys at 1100 and 1200 C. I - Diffusion paths and microstructures. II - Diffusion coefficients and predicted concentration profiles
Interdiffusion in Ni-rich Ni-Cr-Al alloys is investigated experimentally after annealing at 1100 and 1200 C using gamma/gamma, gamma/gamma+beta, gamma/gamma+gamma prime, and gamma/gamma+alpha diffusion couples. The amount and location of Kirkendall porosity suggests that Al diffuses more rapidly than Cr which diffuses more rapidly than Ni in the gamma phase of Ni-Cr-Al alloys. The location and extent of maxima and minima in the concentration profiles of the diffusion couples indicate that both cross-term diffusion coefficients are positive. Measurements are also presented of the ternary interdiffusion coefficients of the gamma phase in the Ni-Cr-Al system. It is shown that the interdiffusion coefficients can be accurately predicted by using a ternary finite-difference interdiffusion model.