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All sourcesNASA NTRSDOE OSTI
NASA NTRS2003

Using Diffusion Bonding in Making Piezoelectric Actuators

A technique for the fabrication of piezoelectric actuators that generate acceptably large forces and deflections at relatively low applied voltages involves the stacking and diffusion bonding of multiple thin piezoelectric layers coated with film electrodes. The present technique stands in contrast to an older technique in which the layers are bonded chemically, by use of urethane or epoxy agents. The older chemical-bonding technique entails several disadvantages, including the following: It is difficult to apply the bonding agents to the piezoelectric layers. It is difficult to position the layers accurately and without making mistakes. There is a problem of disposal of hazardous urethane and epoxy wastes. The urethane and epoxy agents are nonpiezoelectric materials. As such, they contribute to the thickness of a piezoelectric laminate without contributing to its performance; conversely, for a given total thickness, the performance of the laminate is below that of a unitary piezoelectric plate of the same thickness. The figure depicts some aspects of the fabrication of a laminated piezoelectric actuator by the present diffusion- bonding technique. First, stock sheets of the piezoelectric material are inspected and tested. Next, the hole pattern shown in the figure is punched into the sheets. Alternatively, if the piezoelectric material is not a polymer, then the holes are punched in thermoplastic films. Then both faces of each punched piezoelectric sheet or thermoplastic film are coated with a silver-ink electrode material by use of a silkscreen printer. The electrode and hole patterns are designed for minimal complexity and minimal waste of material. After a final electrical test, all the coated piezoelectric layers (or piezoelectric layers and coated thermoplastic films) are stacked in an alignment jig, which, in turn, is placed in a curved press for the diffusion-bonding process. In this process, the stack is pressed and heated at a specified curing temperature and pressure for a specified curing time. The pressure, temperature, and time depend on the piezoelectric material selected. At the end of the diffusion-bonding process, the resulting laminated piezoelectric actuator is tested to verify the adequacy of the mechanical output as a function of an applied DC voltage.

Sager, Frank E.↗
NASA NTRS2011

Kinetic Monte Carlo Investigation of the Effects of Vacancy Pairing on Oxygen Diffusivity in Yttria-Stabilized Zirconia

Yttria-stabilized zirconia s high oxygen diffusivity and corresponding high ionic conductivity, and its structural stability over a broad range of temperatures, have made the material of interest for use in a number of applications, for example, as solid electrolytes in fuel cells. At low concentrations, the stabilizing yttria also serves to increase the oxygen diffusivity through the presence of corresponding oxygen vacancies, needed to maintain charge neutrality. At higher yttria concentration, however, diffusivity is impeded by the larger number of relatively high energy migration barriers associated with yttrium cations. In addition, there is evidence that oxygen vacancies preferentially occupy nearest-neighbor sites around either dopant or Zr cations, further affecting vacancy diffusion. We present the results of ab initio calculations that indicate that it is energetically favorable for oxygen vacancies to occupy nearest-neighbor sites adjacent to Y ions, and that the presence of vacancies near either species of cation lowers the migration barriers. Kinetic Monte Carlo results from simulations incorporating this effect are presented and compared with results from simulations in which the effect is not present.

Good, Brian S.↗
NASA NTRS2013

Development And Testing Of The Inertial Electrostatic Confinement Diffusion Thruster

The Inertial Electrostatic Confinement (IEC) diffusion thruster is an experiment in active development that takes advantage of physical phenomenon that occurs during operation of an IEC device. The IEC device has been proposed as a fusion reactor design that relies on traditional electrostatic ion acceleration and is typically arranged in a spherical geometry. The design incorporates two radially-symmetric spherical electrodes. Often the inner electrode utilizes a grid of wire shaped in a sphere with a radius 15 to 50 percent of the radius of the outer electrode. The inner electrode traditionally has 90 percent or more transparency to allow particles (ions) to pass to the center of the spheres and collide/recombine in the dense plasma core at r=0. When operating the IEC, an unsteady plasma leak is typically observed passing out one of the gaps in the lattice grid of the inner electrode. The IED diffusion thruster is based upon the idea that this plasma leak can be used for propulsive purposes. The IEC diffusion thruster utilizes the radial symmetry found in the IEC device. A cylindrical configuration is employed here as it will produce a dense core of plasma the length of the cylindrical grid while promoting the plasma leak to exhaust through an electromagnetic nozzle at one end of the apparatus. A proof-of-concept IEC diffusion thruster is operational and under testing using argon as propellant (Figure 1).

Becnel, Mark D.↗
NASA NTRS2014

The Hot Horizontal-Branch Stars in NGC288 - Effects of Diffusion and Stratification on Their Atmospheric Parameters*

Context. NGC288 is a globular cluster with a well developed blue horizontal branch covering the so-called u-jump which indicates the onset of diffusion. It is therefore well suited to study the effects of diffusion in blue horizontal branch (HB) stars. Aims. We compare observed abundances to predictions from stellar evolution models calculated with diffusion and from stratified atmospheric models. We verify the effect of using stratified model spectra to derive atmospheric parameters. In addition we investigate the nature of the overluminous blue HB stars around the u-jump. Methods. We define a new photometric index sz from uvby measurements that is gravity sensitive between 8 000K and 12 000 K. Using medium-resolution spectra and Stroemgren photometry we determine atmospheric parameters (Teff, logg) and abundances for the blue HB stars. We use both homogeneous and stratified model spectra for our spectroscopic analyses. Results. The atmospheric parameters and masses of the hot HB stars in NGC288 show a behaviour seen also in other clusters for temperatures between 9 000K and 14 000 K. Outside this temperature range, however, they follow rather the results found for such stars in (omega)Cen. The abundances derived from our observations are for most elements (except He and P) within the abundance range expected from evolutionary models that include the effects of atomic diffusion and assume a surface mixed mass of 10(exp −7) M. The abundances predicted by stratified model atmospheres are generally significantly more extreme than observed, except for Mg. The use of stratified model spectra to determine effective temperatures, surface gravities and masses moves the hotter stars to a closer agreement with canonical evolutionary predictions. Conclusions. Our results show definite promise towards solving the long-standing issue of surface gravity and mass discrepancies for hot HB stars, but there is still much work needed to arrive at a self-consistent solution.

horizontal branch (HB)↗
NASA NTRS2014

High-Order Residual-Distribution Hyperbolic Advection-Diffusion Schemes: 3rd-, 4th-, and 6th-Order

In this paper, spatially high-order Residual-Distribution (RD) schemes using the first-order hyperbolic system method are proposed for general time-dependent advection-diffusion problems. The corresponding second-order time-dependent hyperbolic advection- diffusion scheme was first introduced in [NASA/TM-2014-218175, 2014], where rapid convergences over each physical time step, with typically less than five Newton iterations, were shown. In that method, the time-dependent hyperbolic advection-diffusion system (linear and nonlinear) was discretized by the second-order upwind RD scheme in a unified manner, and the system of implicit-residual-equations was solved efficiently by Newton's method over every physical time step. In this paper, two techniques for the source term discretization are proposed; 1) reformulation of the source terms with their divergence forms, and 2) correction to the trapezoidal rule for the source term discretization. Third-, fourth, and sixth-order RD schemes are then proposed with the above techniques that, relative to the second-order RD scheme, only cost the evaluation of either the first derivative or both the first and the second derivatives of the source terms. A special fourth-order RD scheme is also proposed that is even less computationally expensive than the third-order RD schemes. The second-order Jacobian formulation was used for all the proposed high-order schemes. The numerical results are then presented for both steady and time-dependent linear and nonlinear advection-diffusion problems. It is shown that these newly developed high-order RD schemes are remarkably efficient and capable of producing the solutions and the gradients to the same order of accuracy of the proposed RD schemes with rapid convergence over each physical time step, typically less than ten Newton iterations.

Mazaheri, Alireza R.↗
NASA NTRS2014

H Diffusion in Olivine and Pyroxene from Peridotite Xenoliths and a Hawaiian Magma Speedometer

Hydrogen is present as a trace element in olivine and pyroxene and its content distribution in the mantle results from melting and metasomatic processes. Here we examine how these H contents can be disturbed during decompression. Hydrogen was analyzed by FTIR in olivine and pyroxene of spinel peridotite xenoliths from Salt Lake Crater (SLC) nephelinites which are part of the rejuvenated volcanism at Oahu (Hawaii) [1,2]. H mobility in pyroxene resulting from spinel exsolution during mantle upwelling Most pyroxenes in SLC peridotites exhibit exsolutions, characterized by spinel inclusions. Pyroxene edges where no exsolution are present have less H then their core near the spinel. Given that H does not enter spinel [3], subsolidus requilibration may have concentrated H in the pyroxene adjacent to the spinel exsolution during mantle upwelling. H diffusion in olivine during xenolith transport by its host magma and host magma ascent rates Olivines have lower water contents at the edge and near fractures compared to at their core, while the concentrations of all other chemical elements appear homogeneous. This suggests that some of the initial water has diffused out of the olivine. Water loss from the olivine is thought to occur during host-magma ascent and xenolith transport to the surface [4-6]. Diffusion modeling matches best the data when the initial water content used is that measured at the core of the olivines, implying that mantle water contents are preserved at the core of the olivines. The 3225 cm(sup -1) OH band at times varies independantly of other OH bands, suggesting uneven H distribution in olivine defects likely acquired during mantle metasomatism just prior to eruption and unequilibrated. Diffusion times (1-48 hrs) combined with depths of peridotite equilibration or of magma start of degassing allow to calculate ascent rates for the host nephelinite of 0.1 to 27 m/s.

Peslier, A. H.↗
NASA NTRS2017

TEM Analysis of Diffusion-Bonded Silicon Carbide Ceramics Joined Using Metallic Interlayers

Silicon Carbide (SiC) is a promising material for thermostructural applications due to its excellent high-temperature mechanical properties, oxidation resistance, and thermal stability. However, joining and integration technologies are indispensable for this material in order to fabricate large size and complex shape components with desired functionalities. Although diffusion bonding techniques using metallic interlayers have been commonly utilized to bond various SiC ceramics, detailed microstructural observation by Transmission Electron Microscopy (TEM) of the bonded area has not been carried out due to difficulty in preparing TEM samples. In this study, we tried to prepare TEM samples from joints of diffusion bonded SiC ceramics by Focused Ion Beam (FIB) system and carefully investigated the interfacial microstructure by TEM analysis. The samples used in this study were SiC fiber bonded ceramics (SA-Tyrannohex: SA-THX) diffusion bonded with metallic interlayers such as Ti, TiMo, Mo-B and TiCu. In this presentation, we report the microstructure of diffusion bonded SA-THX mainly with TiCu interlayers obtained by TEM observations, and the influence of metallic interlayers on the joint microstructure and microhardness will be discussed.

Ceramics↗
NASA NTRS2017

Kinetic Monte Carlo Simulations of Diffusion in Environmental Barrier Coating Materials

Ceramic Matrix Components (CMC) components for use in turbine engines offer a number of advantages compared with current practice. However, such components are subject to degradation through a variety of mechanisms. In particular, in the hot environment inside a turbine in operation a considerable amount of water vapor is present, and this can lead to corrosion and recession. Environmental Barrier Coating (EBC) systems that limit the amount of oxygen and water reaching the component are required to reduce this degradation and extend component life. A number of silicate-based materials are under consideration for use in such coating systems, including Yttterbium and Yttrium di- and monosilicates. In this work, we present results of kinetic Monte Carlo computer simulations of oxygen diffusion in Yttrium disilicate, and compare with previous work on Yttterbium disilicate. Coatings may also exhibit cracking, and the cracks can provide a direct path for oxygen to reach the component. There is typically a bond coat between the coating and component surface, but the bond coat material is generally chosen for properties other than low oxygen diffusivity. Nevertheless, the degree to which the bond coat can inhibit oxygen diffusion is of interest, as it may form the final defense against oxygen impingement on the component. We have therefore performed similar simulations of oxygen diffusion through HfSiO4, a proposed bond coat material.

Computer Simulation↗
NASA NTRS2017

Diffusivities of Redox-Sensitive Elements in Basalt vs. Oxygen Fugacity Determined by LA-ICP-MS

Several diffusion experiments were conducted in a piston cylinder device across a range of oxygen fugacities (FMQ-3 FMQ-1.2, FMQ+6) at 1 GPa and 1300 C. This was done to explore the effects of oxygen fugacity (fO2) on diffusivity of redox sensitive trace elements. This allows investigation of how these elements diffuse across the fO2 range encountered in different reservoirs on planets and moons in our solar system. The University of Rochester LA-ICP-MS system was used for analysis of samples. Analyses were conducted using an Agilent 7900 quadrupole mass spectrometer connected to a Photon Machines 193 nm G2 laser ablation (LA) system equipped with a HelEx 2-volume sample chamber. Spots used were 35 micrometers circles spaced at 65 micrometers intervals. Laser fluence was 7.81 J/cm^2 with a rep rate of 10 Hz. The iolite software package was used to reduce data collected from laser ablation analysis of experiments with Si-29 used as the internal standard isotope. Iolite's global fit module was used to simultaneously fit elements' diffusivities in each experiment while keeping the Matano interface constant. Elements analysed include V, Nb, W, Mo, La, Ce, Pr, Sm, Eu, Gd, Ta, and W. Figures

Szumila, Ian↗
DOE OSTI2023

Preliminary Monte Carlo and Thermal Hydraulic Analysis using a Hybrid ETF-Corrected-Diffusion Prediction Block

This paper builds upon previous work to accelerate the Picard iteration (PI) method typically applied for coupled Monte Carlo-Thermal hydraulic (MC-TH) solutions. Previously, the use of the generalized transfer functions (GTFs) to predict variation in macroscopic cross sections following a perturbation in TH properties was demonstrated for a subset of simple 3D problems. In addition, the reduced-order transport prediction block relied on the first order perturbation (FOP) method, which was shown to have computational overheads. Recent work replaced the FOP block with a 1-group nodal diffusion solver to eliminate these overheads. While the use of diffusion is desirable for large-scale problems, the new solver introduces significant homogenization error. This work aims to address this issue by using the Jacobian-Free Newton Krylov (JFNK) method to generate a set of super homogenization (SPH) factors to improve the accuracy of the diffusion solution. The SPH factors will be used in conjunction with an improved cross section prediction method – the expanded transfer function (ETF) method – to produce a highly accurate flux prediction for an axial 1D boiling water reactor (BWR) pincell following a large perturbation in moderator density. The ETF-corrected diffusion (ETF-CD) block is shown to be highly accurate for the 1D test case. Future work will investigate the accuracy of the method for a realistic 3D pressurized water reactor core.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2023

Effective Lanthanide Diffusivity through U-Zr Metallic Fuel

Fuel-cladding chemical interaction (FCCI) is one of the main concerns for the performance of U-Zr metallic fuels. Although FCCI results in complex phase transformations and morphological changes in both the fuel and cladding sides of the interface, the formation of a brittle layer in the cladding side of the interface (sometimes referred to as wastage) has one of the most significant impacts on the cladding mechanical integrity. This brittle layer is associated with the formation of intermetallic compounds between the cladding constituents Fe, Cr and the lanthanide fission product species. The formation of this cladding wastage layer has been the focus of recent efforts to develop a mechanistic modeling framework, including production of lanthanides in the fuel, transport through the fuel to the fuel-cladding interface, and phase transformation to form intermetallic phases. To calculate the rate of transport of lanthanides through the fuel, a multi-scale computational approach has been used. Atomistic calculations have been performed to determine the diffusivities of Nd, the most prevalent lanthanide species, through the solid fuel matrix and along pore surfaces. These diffusivities have been used as input parameters for a mesoscale model to determine an effective diffusion coefficient that accounts for the formation of porosity, its interconnection, and infiltration with bond sodium from the fuel-cladding gap. The effective diffusivity has been used in engineering-scale simulations using the BISON fuel performance code, and BISON simulations have been compared to representative validation cases from the EBR-II reactor.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2015

Correlation function induced by a generalized diffusion equation with the presence of a harmonic potential

An integro-differential diffusion equation with linear force, based on the continuous time random walk model, is considered. The equation generalizes the ordinary and fractional diffusion equations, which includes short, intermediate and long-time memory effects described by the waiting time probability density function. Analytical expression for the correlation function is obtained and analyzed, which can be used to describe, for instance, internal motions of proteins. The result shows that the generalized diffusion equation has a broad application and it may be used to describe different kinds of systems. - Highlights: • Calculation of the correlation function. • The correlation function is connected to the survival probability. • The model can be applied to the internal dynamics of proteins.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

An agent-based approach to study the diffusion rate and the effect of policies on joint placement of photovoltaic panels and green roof under climate change uncertainty

As two of the highest trending green technologies, photovoltaic panels and green roofs are proven to be effective practices for energy generation and energy saving. The achievable impact from the widespread installation of such technologies is, however, not clearly established. This is mainly because the degree of this impact highly depends on the inherently uncertain environmental and climate factors, as well as the unknown adoption rates of these technologies, which in turn depend on different characteristics of decision makers and interactions among them. To that end, this study aims to investigate the diffusion rate of these green technologies under uncertainties caused by climate change, characteristics of adopters, and their interactions. An integrated framework is developed to capture the interplay between financial and attitudinal aspects, as well as the uncertainties due to both the stochastic nature of system parameters and the interactions among agents involving human beings. Specifically, this framework consists of a integer programming model to optimize the green roof and/or photovoltaic panel installation settings for a given building under climate change uncertainty, and an agent-based model to factor in the role of human behavior and interactions. A case study for the city of Knoxville, TN, is presented to evaluate the effects of different policies on the diffusion rate of the green technologies of interest. The results show that the affordability of green technologies and public awareness are the key drivers of the adoption of these technologies, which highlight the important role of the decision makers in impacting the diffusion rate.

14 SOLAR ENERGY↗
DOE OSTI2015

A sub-pore model for multi-scale reaction–diffusion problems in porous media

Applications of reaction–diffusion systems in porous media pose a challenging problem for computational modeling approaches due to their multi-physics and multi-scale nature. The length scales usually span 3–4 orders of magnitude while physical phenomena involved include heat and mass transfer processes, and surface reactions. In this paper, a novel methodology that accounts for all the length scales and physical phenomena involved in a single framework is described. A length scale based dual approach is proposed – the larger pore channels (macro-pores) are resolved using conventional numerical techniques and a novel ‘sub-pore’ model is used to account for the unresolved pore channels (sub-pores) and the important physics therein. The porous network in the sub-pore system is composed of a fractal-like hierarchical system of straight cylindrical pores. Simplified governing equations for mass and energy transport are solved within the sub-pore system along with a reaction kinetics model to account for surface adsorption. An implicit coupling strategy is used to couple the macro-pore and the sub-pore systems so as to ensure conservation. The developed methodology is then applied to a few test cases and it is established that the proposed framework is necessary for problems where the adsorption time scale is much smaller than (diffusion-limited) or comparable to the diffusion time scale. Furthermore, it is also demonstrated that the framework can be potentially used to model the network of porous channels in its entirety thus significantly reducing computational costs.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Discontinuous finite element solution of the radiation diffusion equation on arbitrary polygonal meshes and locally adapted quadrilateral grids

In this paper, we propose a piece-wise linear discontinuous (PWLD) finite element discretization of the diffusion equation for arbitrary polygonal meshes. It is based on the standard diffusion form and uses the symmetric interior penalty technique, which yields a symmetric positive definite linear system matrix. A preconditioned conjugate gradient algorithm is employed to solve the linear system. Piece-wise linear approximations also allow a straightforward implementation of local mesh adaptation by allowing unrefined cells to be interpreted as polygons with an increased number of vertices. Several test cases, taken from the literature on the discretization of the radiation diffusion equation, are presented: random, sinusoidal, Shestakov, and Z meshes are used. The last numerical example demonstrates the application of the PWLD discretization to adaptive mesh refinement.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Simulation of stochastic diffusion via first exit times

In molecular biology it is of interest to simulate diffusion stochastically. In the mesoscopic model we partition a biological cell into unstructured subvolumes. In each subvolume the number of molecules is recorded at each time step and molecules can jump between neighboring subvolumes to model diffusion. The jump rates can be computed by discretizing the diffusion equation on that unstructured mesh. If the mesh is of poor quality, due to a complicated cell geometry, standard discretization methods can generate negative jump coefficients, which no longer allows the interpretation as the probability to jump between the subvolumes. We propose a method based on the mean first exit time of a molecule from a subvolume, which guarantees positive jump coefficients. Two approaches to exit times, a global and a local one, are presented and tested in simulations on meshes of different quality in two and three dimensions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Finite-volume scheme for anisotropic diffusion

In this paper, we apply a special finite-volume scheme, limited to smooth temperature distributions and Cartesian grids, to test the importance of connectivity of the finite volumes. The area of application is nuclear fusion plasma with field line aligned temperature gradients and extreme anisotropy. We apply the scheme to the anisotropic heat-conduction equation, and compare its results with those of existing finite-volume schemes for anisotropic diffusion. Also, we introduce a general model adaptation of the steady diffusion equation for extremely anisotropic diffusion problems with closed field lines.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Reduction of vanadium diffusivity within copper grain boundaries due to enhanced binding

We investigate permeation of vanadium (V) through copper (Cu) layers in V/Cu/niobium (Nb) and molybdenum (Mo)/Cu/V tri-layer composites and compare it with the permeation behavior of Nb. Despite their low solubility in single-crystal Cu, both V and Nb permeate readily due to short-circuit transport through Cu grain boundaries (GBs). However, Nb permeates preferentially to V. Atomistic simulations suggest that this difference is due to lower V diffusivity at general GBs in Cu, compared to Nb. Here, the lower V diffusivity, in turn, arises from stronger V binding to the boundary, which manifests as a greater equilibrium GB concentration as well as a higher activation energy for GB diffusion.

36 MATERIALS SCIENCE↗