Search NASA⌕ Search

SEARCH · Search NASA

Results for “matrix diffusion”

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

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Modeling the influence of preferential flow on the spatial variability and time-dependence of mineral weathering rates

Inferences of weathering rates from laboratory and field observations suggest significant scale and time-dependence. Preferential flow induced by heterogeneity (manifest as permeability variations or discrete fractures) has been suggested as one potential mechanism causing scale/time-dependence. In this paper, we present a quantitative evaluation of the influence of preferential flow on weathering rates using reactive transport modeling. Simulations were performed in discrete fracture networks (DFNs) and correlated random permeability fields (CRPFs), and compared to simulations in homogeneous permeability fields. The simulations reveal spatial variability in the weathering rate, multidimensional distribution of reactions zones, and the formation of rough weathering interfaces and corestones due to preferential flow. In the homogeneous fields and CRPFs, the domain-averaged weathering rate is initially constant as long as the weathering front is contained within the domain, reflecting equilibrium-controlled behavior. The behavior in the CRPFs was influenced by macrodispersion, with more spread-out weathering profiles, an earlier departure from the initial constant rate and longer persistence of weathering. DFN simulations exhibited a sustained time-dependence resulting from the formation of diffusion-controlled weathering fronts in matrix blocks, which is consistent with the shrinking core mechanism. A significant decrease in the domain-averaged weathering rate is evident despite high remaining mineral volume fractions, but the decline does not follow a math formula dependence, characteristic of diffusion, due to network scale effects and advection-controlled behavior near the inflow boundary. Finally, the DFN simulations also reveal relatively constant horizontally averaged weathering rates over a significant depth range, challenging the very notion of a weathering front.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS2007

Method of making carbon fiber-carbon matrix reinforced ceramic composites

A method of making a carbon fiber-carbon matrix reinforced ceramic composite wherein the result is a carbon fiber-carbon matrix reinforcement is embedded within a ceramic matrix. The ceramic matrix does not penetrate into the carbon fiber-carbon matrix reinforcement to any significant degree. The carbide matrix is a formed in situ solid carbide of at least one metal having a melting point above about 1850 degrees centigrade. At least when the composite is intended to operate between approximately 1500 and 2000 degrees centigrade for extended periods of time the solid carbide with the embedded reinforcement is formed first by reaction infiltration. Molten silicon is then diffused into the carbide. The molten silicon diffuses preferentially into the carbide matrix but not to any significant degree into the carbon-carbon reinforcement. Where the composite is intended to operate between approximately 2000 and 2700 degrees centigrade for extended periods of time such diffusion of molten silicon into the carbide is optional and generally preferred, but not essential.

Williams, Brian↗
DOE OSTI2017

Self-learning kinetic Monte Carlo simulations of diffusion in ferromagnetic α -Fe–Si alloys

Diffusion in α-Fe-Si alloys is studied using AKSOME, an on-lattice self-learning KMC code, in the ferromagnetic state. Si diffusivity in the α-Fe matrix were obtained with and without the magnetic disorder in various temperature ranges. In addition we studied vacancy diffusivity in ferromagnetic α-Fe at various Si concentrations up to 12.5at.% in the temperature range of 350–550 K. The results were compared with available experimental and theoretical values in the literature. Local Si-atom dependent activation energies for vacancy hops were calculated using a broken-model and were stored in a database. The migration barrier and prefactors for Si-diffusivity were found to be in reasonable agreement with available modeling results in the literature. Magnetic disorder has a larger effect on the prefactor than on the migration barrier. Prefactor was approximately an order of magnitude and the migration barrier a tenth of an electron-volt higher with magnetic disorder when compared to a fully ferromagnetic ordered state. In addition, the correlation between various have a larger effect on the Si-diffusivity extracted in various temperature range than the magnetic disorder. In the case of vacancy diffusivity, the migration barrier more or less remained constant while the prefactor decreased with increasing Si concentration in the disordered or A2-phase of Fe-Si alloy. Important vacancy-Si/Fe atom exchange processes and their activation barriers were also identified and discuss the effect of energetics on the formation of ordered phases in Fe-Si alloys.

AKSOME↗
DOE OSTI2019

Relationship between Surface Self-Diffusion and Bubble Mobility in Solids: Theory and Atomistic Simulation

Diffusion processes in solids are characterized by complex mechanisms occurring at the atomistic level. The relevant theoretical concepts are sufficiently developed in the case of the diffusion of point defects. At the same time, the diffusion of objects such as clusters of vacancies or nanometer-size cavities in the crystal lattice is described only in terms of continuous-medium approximation. This paper attempts to link the existing theory of diffusion of bubbles in a crystalline matrix with the atomistic description of the process on the basis of the molecular dynamics method. For simplicity, the diffusion of cavities in a two-dimensional Lennard-Jones lattice is considered. A controlled molecular dynamics method is proposed to speed up the direct computation of the diffusion rate of bubbles. Based on the results of simulation, a practical interpretation is given to a parameter of the continuum theory such as the rate of surface self-diffusion. The applicability range of the continuum theory is demonstrated, and principles for the refinement of the theory in the case of minimum-size bubbles are formulated.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Diffusion Behavior of Mn and Si Between Liquid Oxide Inclusions and Solid Iron-Based Alloy at 1473 K

In order to clarify the changes in the composition of oxide inclusions in steel, the effect of the metal and oxide composition on the reaction between solid Fe-based alloys and liquid multi-component oxides was investigated using the diffusion couple method at 1473 K. The measured concentration gradients of Mn and Si in the metal indicated that Mn diffused into the metal from the oxide, while the diffusion of Si occurred in the opposite direction. In addition, the MnO content in the oxide decreased with heat treatment time, while the SiO{sub 2} content increased. The compositional changes in both phases indicated that the Mn content in the metal near the interface increased with heat treatment with decreasing MnO content in the oxide. Assuming local equilibrium at the interface, the calculated [Mn]{sup 2}/[Si] ratio at the interface in equilibrium with the oxide increased with increases in the MnO/SiO{sub 2} ratio in the oxide. The difference in the [Mn]{sup 2}/[Si] ratios between the interface and the metal matrix increased, which caused the diffusion of Mn and Si between the multi-component oxide and metal. By measuring the diffusion lengths of Mn and Si in the metal, the chemical diffusion coefficients of Mn and Si were obtained to calculate the composition changes in Mn and Si in the metal. The calculated changes in Mn and Si in the metal agreed with the experimental results.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Methane Diffusion and Adsorption in Shale Rocks: A Numerical Study Using the Dusty Gas Model in TOUGH2/EOS7C-ECBM

Gas production from shale gas reservoirs plays a significant role in satisfying increasing energy demands. Compared with conventional sandstone and carbonate reservoirs, shale gas reservoirs are characterized by extremely low porosity, ultra-low permeability and high clay content. Slip flow, diffusion, adsorption and desorption are the primary gas transport processes in shale matrix, while Darcy flow is restricted to fractures. Understanding methane diffusion and adsorption, and gas flow and equilibrium in the low-permeability matrix of shale is crucial for shale formation evaluation and for predicting gas production. Modeling of diffusion in low-permeability shale rocks requires use of the Dusty gas model (DGM) rather than Fick’s law. The DGM is incorporated in the TOUGH2 module EOS7C-ECBM, a modified version of EOS7C that simulates multicomponent gas mixture transport in porous media. Also included in EOS7C-ECBM is the extended Langmuir model for adsorption and desorption of gases. In this study, a column shale model was constructed to simulate methane diffusion and adsorption through shale rocks. The process of binary CH 4 - N 2 diffusion and adsorption was analyzed. A sensitivity study was performed to investigate the effects of pressure, temperature and permeability on diffusion and adsorption in shale rocks. The results show that methane gas diffusion and adsorption in shale is a slow process of dynamic equilibrium, which can be illustrated by the slope of a curve in CH4mass variation. The amount of adsorption increases with the pressure increase at the low pressure, and the mass change by gas diffusion will decrease due to the decrease in the compressibility factor of the gas. With the elevated temperature, the gas molecules move faster and then the greater gas diffusion rates make the process duration shorter. The gas diffusion rate decreases with the permeability decrease, and there is a limit of gas diffusion if the permeability is less than 1.0×10 -15 m 2 . In conclusion, the results can provide insights for a better understanding of methane diffusion and adsorption in the shale rocks so as to optimize gas production performance of shale gas reservoirs.

04 OIL SHALES AND TAR SANDS↗
DOE OSTI2019

Thermodynamics of Dual Doping in Quantum Dots

Dual doping is a powerful way to tailor the properties of semiconductor quantum dots (QDs) arising out of host–dopant and dopant–dopant interactions. Nevertheless, it has seldom been explored due to a variety of thermodynamic challenges, such as the differential bonding strength and diffusion constant within the host matrix that integrates with the host in dissimilar ways. This work discusses the challenges involved in administering them within the constraints of one host under similar conditions of temperature, time, and chemical parameters such as solubility and reactivity using CoPt-doped CdS QDs as a model system. In addition, the various forces in play, such as Kirkendall diffusion, solid- and liquid-state diffusion, hard acid soft base interaction with the host, and the effect of lattice strain due to lattice mismatch, are studied to understand the feasibility of the core to doped transformation. Furthermore, these findings suggest a potential approach for manipulating the properties of semiconductors by dual doping engineering.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗
NASA NTRS1972

Solar system applications of Mie theory and of radiative transfer of polarized light

A theory of the multiple scattering of polarized light is discussed using the doubling method of van de Hulst. The concept of the Stokes parameters is derived and used to develop the form of the scattering phase matrix of a single particle. The diffuse reflection and transmission matrices of a single scattering plane parallel atmosphere are expressed as a function of the phase matrix, and the symmetry properties of these matrices are examined. Four matrices are required to describe scattering and transmission. The scattering matrix that results from the addition of two identical layers is derived. Using the doubling method, the scattering and transmission matrices of layers of arbitrary optical thickness can be derived. The doubling equations are then rewritten in terms of their Fourier components. Computation time is reduced since each Fourier component doubles independently. Computation time is also reduced through the use of symmetry properties.

Whitehill, L. P.↗
NASA NTRS1976

Fabrication process development of SiC/superalloy composite sheet for exhaust system components

A chemical compatibility study was conducted between SiC filament and the following P/M matrix alloys: Waspaloy, Hastelloy-X, NiCrAlY, Ha-188, S-57, FeCrAlY, and Incoloy 800. None of the couples demonstrated sufficient chemical compatibility to withstand the minimum HIP consolidation temperatures (996 C) or intended application temperature of the composite (982 C). However, Waspaloy, Haynes 188, and Hastelloy-X were the least reactive with SiC of the candidate alloys. Chemical vapor deposited tungsten was shown to be an effective diffusion barrier between the superalloy matrix and SiC filament providing a defect-free coating of sufficient thickness. However, the coating breaks down when the tungsten is converted into intermetallic compounds by interdiffusion with matrix constituents. Waspaloy was demonstrated to be the most effective matrix alloy candidate in contact with the CVD tungsten barrier because of its relatively low growth rate constant of the intermediate compound and the lack of formation of Kirkendall voids at the matrix-barrier interface. Fabrication methods were developed for producing panels of uniaxial and angle ply composites utilizing CVD tungsten coated filament.

Cornie, J. A.↗
NASA NTRSDate not supplied

In-situ Inspection of Reflowable-Interface Composite Joints During Cure in an Autoclave

In structural bonds, the interface between adherend and adhesive is nearly two-dimensional making it susceptible to minute quantities of contamination, which can cause weak bonds. Regulatory organizations such as the Federal Aviation Administration (FAA) often require redundant load paths in secondary-bonded, primary-structures to alleviate concerns with bonded performance. Under NASA’s Convergent Aeronautics Solutions (CAS) project, the Adhesive Free Bonding of Composites (AERoBOND) project is investigating reformulated aerospace epoxy-matrix resins to enable reflow and diffusion of the resin at the joint interface during a secondary bonding and cure process. The reflow and intermixing of the matrix resin during assembly can eliminate the material discontinuity at the interface, thereby removing the dependence of bond performance on adhesion at a nearly two-dimensional boundary. AERoBOND process development has evaluated a multitude of parameters including the materials used, the stoichiometric offset of the epoxy resins, time and temperature of cure, and thickness of each ply. Without in-situ process monitoring, the condition of a test article is unknown until mechanical testing is completed. This presentation describes the use of an in-situ ultrasonic inspection system to monitor the joining of two composite parts assembled using the AERoBOND technique. This work quantifies the elimination of the interface by measuring the wave reflection, or lack thereof, at the joint throughout the cure cycle. In addition, the results indicate when reflow and cure of the epoxy resin at the joint occurred. By using the recently developed in-situ inspection with a mobile ultrasonic transducer, localized results can be obtained across a large portion of the joint with high resolution.

Tyler B Hudson↗
NASA NTRSDate not supplied

In-situ Inspection of Reflowable-Interface Composite Joints During Cure in an Autoclave

In structural bonds, the interface between adherend and adhesive is nearly two-dimensional making it susceptible to minute quantities of contamination, which can cause weak bonds. Regulatory organizations such as the Federal Aviation Administration (FAA) often require redundant load paths in secondary-bonded, primary-structures to alleviate concerns with bonded performance. Under NASA’s Convergent Aeronautics Solutions (CAS) project, the Adhesive Free Bonding of Composites (AERoBOND) project is investigating reformulated aerospace epoxy-matrix resins to enable reflow and diffusion of the resin at the joint interface during a secondary bonding and cure process. The reflow and intermixing of the matrix resin during assembly can eliminate the material discontinuity at the interface, thereby removing the dependence of bond performance on adhesion at a nearly two-dimensional boundary. AERoBOND process development has evaluated a multitude of parameters including the materials used, the stoichiometric offset of the epoxy resins, time and temperature of cure, and thickness of each ply. Without in-situ process monitoring, the condition of a test article is unknown until mechanical testing is completed. This presentation describes the use of an in-situ ultrasonic inspection system to monitor the joining of two composite parts assembled using the AERoBOND technique. This work quantifies the elimination of the interface by measuring the wave reflection, or lack thereof, at the joint throughout the cure cycle. In addition, the results indicate when reflow and cure of the epoxy resin at the joint occurred. By using the recently developed in-situ inspection with a mobile ultrasonic transducer, localized results can be obtained across a large portion of the joint with high resolution.

Tyler B Hudson↗
NASA NTRSDate not supplied

In-situ Inspection of Reflowable-Interface Composite Joints During Cure in an Autoclave

In structural bonds, the interface between adherend and adhesive is nearly two-dimensional making it susceptible to minute quantities of contamination, which can cause weak bonds. Regulatory organizations such as the Federal Aviation Administration (FAA) often require redundant load paths in secondary-bonded primary-structures to alleviate the inability to certify bonded performance. To address this issue, the NASA Convergent Aeronautics Solutions (CAS): Adhesive Free Bonding of Composites (AERoBOND) project is investigating reformulated aerospace epoxy-matrix resins to enable reflow and diffusion of the resin at the joint interface during a secondary bonding and cure process. The reflow and intermixing of the matrix resin during assembly can eliminate the material discontinuity at the interface, thereby removing the dependence of bond performance on adhesion at a nearly two-dimensional boundary. AERoBOND process development has evaluated a multitude of parameters including the materials used, the stoichiometric offset of the epoxy resins, time and temperature of cure, and thickness of each ply. Without in-situ process monitoring, the condition of a test article is unknown until mechanical testing is completed. This paper describes the use of an in-situ ultrasonic inspection system to monitor the joining of two composite parts assembled using the AERoBOND technique. This work quantifies the interface by measuring the wave reflection, or lack thereof, at the joint throughout the cure cycle. In addition, the results indicate when reflow and cure of the epoxy resin at the joint occurred. By using the recently developed in-situ inspection method with a mobile ultrasonic transducer, localized results can be obtained across a large portion of the joint with high resolution.

Tyler B Hudson↗
DOE OSTI2015

Formation of Ge nanoparticles in SiO{sub x}N{sub y} by ion implantation and thermal annealing

Germanium nanoparticles embedded within dielectric matrices hold much promise for applications in optoelectronic and electronic devices. Here we investigate the formation of Ge nanoparticles in amorphous SiO{sub 1.67}N{sub 0.14} as a function of implanted atom concentration and thermal annealing temperature. Using x-ray absorption spectroscopy and other complementary techniques, we show Ge nanoparticles exhibit significant finite-size effects such that the coordination number decreases and structural disorder increases as the nanoparticle size decreases. While the composition of SiO{sub 1.67}N{sub 0.14} is close to that of SiO{sub 2}, we demonstrate that the addition of this small fraction of N yields a much reduced nanoparticle size relative to those formed in SiO{sub 2} under comparable implantation and annealing conditions. We attribute this difference to an increase in an atomic density and a much reduced diffusivity of Ge in the oxynitride matrix. These results demonstrate the potential for tailoring Ge nanoparticle sizes and structural properties in the SiO{sub x}N{sub y} matrices by controlling the oxynitride stoichiometry.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Chloride diffusivity, chloride threshold, and corrosion initiation in reinforced alkali-activated mortars: Role of calcium, alkali, and silicate content

The aim of this study is to investigate systematically the chloride diffusivity and chloride threshold of a wide range of calcium-rich and fly ash-dominated alkali-activated samples in light of their compositional differences. To this end, the effects of various fly ash (FA)-to-slag ratios, of alkali concentrations and of silicate content in the activator were investigated. The electrochemical aspects of the passive samples were also assessed. Results show the prominent role of calcium in the matrix to reduce the chloride diffusivity. While higher alkali concentration increased the porosity and chloride diffusivities in general, lower modulus ratios provided considerably better performance in the FA-dominated samples. Chloride threshold values range between 0.19 (wt% binder mass) for calcium-rich mortars fabricated at low levels of alkalinities and 0.69 for FA-dominated mortars fabricated with highly alkaline activators. Half-cell potential and polarization resistance of alkali-activated samples were in general lower than their Portland cement counterparts.

36 MATERIALS SCIENCE↗
NASA NTRS2017

Kinetic Monte Carlo Simulations of Oxygen Diffusion in Environmental Barrier Coating Materials

Ceramic Matrix Composite (CMC) materials are of interest for use in next-generation turbine engine components, offering a number of significant advantages, including reduced weight and high operating temperatures. However, in the hot environment in which such components operate, the presence of water vapor can lead to corrosion and recession, limiting the useful life of the components. Such degradation can be reduced through the use of Environmental Barrier Coatings (EBCs) that limit the amount of oxygen and water vapor reaching the component. Candidate EBC materials include Yttrium and Ytterbium silicates. In this work we present results of kinetic Monte Carlo (kMC) simulations of oxygen diffusion, via the vacancy mechanism, in Yttrium and Ytterbium disilicates, along with a brief discussion of interstitial diffusion.

Good, Brian S.↗
NASA NTRS2017

Kinetic Monte Carlo Simulations of Oxygen Diffusion in Environmental Barrier Coating Materials

Ceramic Matrix Composite (CMC) materials are of interest for use in next-generation turbine engine components, offering a number of significant advantages, including reduced weight and high operating temperatures. However, in the hot environment in which such components operate, the presence of water vapor can lead to corrosion and recession, limiting the useful life of the components. Such degradation can be reduced through the use of Environmental Barrier Coatings (EBCs) that limit the amount of oxygen and water vapor reaching the component. Candidate EBC materials include Yttrium and Ytterbium silicates. In this work we present results of kinetic Monte Carlo (kMC) simulations of oxygen diffusion, via the vacancy mechanism, in Yttrium and Ytterbium disilicates, along with a brief discussion of interstitial diffusion. An EBC system typically includes a bond coat located between the EBC and the component surface. Bond coat materials are generally chosen for properties other than low oxygen diffusivity, but low oxygen diffusivity is nevertheless a desirable characteristic, as the bond coat could provide some additional component protection, particularly in the case where cracks in the coating system provide a direct path from the environment to the bond coat interface. We have therefore performed similar kMC simulations of oxygen diffusion in this material.

Good, Brian S.↗
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↗
DOE OSTI2023

Constraining the Reaction Rate of Criegee Intermediates with Carboxylic Acids during the Multiphase Ozonolysis of Aerosolized Alkenes

Criegee intermediates (CIs) are central to the ozonolysis of unsaturated organic compounds, controlling the formation of small fragmentation reaction products and higher molecular weight oligomeric compounds through competing unimolecular and bimolecular pathways. In particular, the reaction of thermalized CI with carboxylic acids (RCOOH) to produce oligomeric α-acyloxyalkyl hydroperoxides (AAHPs) is of interest to the chemical transformation of organic compounds in the atmosphere. In the gas phase, the CI + RCOOH reaction proceeds at supercollisional rates, consistent with a barrierless reaction mechanism. However, the rate of this reaction in condensed phases remains uncertain. Here, we report the results of aerosol flow tube studies of the ozonolysis of submicron organic aerosol containing mixtures of an internal n-alkene (Z-9-tricosene, tri) and a saturated acid (2-hexyldecanoic acid, HDA). The decay of the reactants and formation of reaction products are monitored using atmospheric pressure chemical ionization mass spectrometry (APCI–MS). A 6-fold decrease in the reactive uptake of ozone is observed with increasing acid concentration, consistent with a previous study using alcohol additives. The decay of HDA with ozone exposure shows that HDA scavenges CIs at rates comparable to competing unimolecular pathways involving CIs. The decay kinetics of HDA are analyzed using a simple kinetic model in order to constrain the ratio of the CI + RCOOH and unimolecular CI rate constants. Empirical fitting to this model, combined with theoretical estimates of the unimolecular loss rate, yields a CI + RCOOH rate constant of 1.85 ± 0.27 × 10 –19 cm 3 molec –1 s –1 , which is six orders of magnitude slower than the expected diffusion limit in a liquid organic matrix. Stochastic kinetic simulations are conducted with different values of the CI + RCOOH rate constant to validate this result and show that the diffusion-limited rate is indeed much too rapid to reproduce the experimental results.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗