Combining DFT Cluster Expansions and KMC to Model Point Defect Diffusion in Alloys.
Abstract not provided.
Modine, Normand A.↗
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Results for “Diffusion model”
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Ab initio Modelling of Cation Diffusion in La1-xSrxMnO3 for Solid Oxide Cell Electrodes Applications
Presented by NETL at 2016 AIChE Annual Meeting, 11/16
Lee, Yueh-Lin↗
Density Functional Theory Modeling of Cation Diffusion in Bulk Lanthanum Manganite and Tetragonal Zirconia for Solid Oxide Fuel Cell Applications
Presented by NETL at 233rd ECS Meeting, 5/18
Lee, Yueh-Lin↗
Density Functional Theory Modeling of Cation Diffusion in Bulk La1-xSrxMnO3(x=0.0-0.25) for SOFC Cathodes
Presented by NETL at Materials Science & Technology 2017, 10/17
Lee, Yueh-Lin↗
Graphite Oxidation Modeling
Oxidation modeling importance ASME consideration Effect on graphite properties Model Overview Numerical Model Oxidation Diffusion Reaction Kinetics Model Parameterization Example problems Editing the model Simple problem example Conclusions Coupling to stress analysis Oxidation result analysis
11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
Perpendicular Diffusion of Solar Energetic Particles: Model Results and Implications for Electrons
The processes responsible for the effective longitudinal transport of solar energetic particles (SEPs) are still not completely understood. We address this issue by simulating SEP electron propagation using a spatially 2D transport model that includes perpendicular diffusion. By implementing, as far as possible, the most reasonable estimates of the transport (diffusion) coefficients, we compare our results, in a qualitative manner, to recent observations at energies of 55–105 keV, focusing on the longitudinal distribution of the peak intensity, the maximum anisotropy, and the onset time. By using transport coefficients that are derived from first principles, we limit the number of free parameters in the model to (i) the probability of SEPs following diffusing magnetic field lines, quantified by a∈[0,1], and (ii) the broadness of the Gaussian injection function. It is found that the model solutions are extremely sensitive to the magnitude of the perpendicular diffusion coefficient and relatively insensitive to the form of the injection function as long as a reasonable value of a = 0.2 is used. We illustrate the effects of perpendicular diffusion on the model solutions and discuss the viability of this process as a dominant mechanism by which SEPs are transported in longitude. Lastly, we try to quantity the effectiveness of perpendicular diffusion as an interplay between the magnitude of the relevant diffusion coefficient and the SEP intensity gradient driving the diffusion process. It follows that perpendicular diffusion is extremely effective early in an SEP event when large intensity gradients are present, while the effectiveness quickly decreases with time thereafter.
79 ASTRONOMY AND ASTROPHYSICS↗
A semi-analytical method for simulating matrix diffusion in numerical transport models
We report a semi-analytical approximation for transient matrix diffusion is developed for use in numerical contaminant transport simulators. This method is an adaptation and extension of the heat conduction method of Vinsome and Westerveld (1980) used to simulate heat losses during thermally enhanced oil recovery. The semi-analytical method is used in place of discretization of the low permeability materials, and it represents the concentration profile in the low permeability materials with a fitting function that is adjusted in each element at each time-step. The resulting matrix diffusion fluxes are added to the numerical model as linear concentration-dependent source/sink terms. Since only the high permeability zones need to be discretized, the numerical formulation is extremely efficient compared to traditional approaches that require discretization of both the high and low permeability zones. The semi-analytical method compares favorably with the analytical solution for transient one-dimensional diffusion with first order decay, with a two-layer aquifer/aquitard solution, with the solution for transport in a fracture with matrix diffusion and decay, and with a fully numerical solution for transport in a thin sand zone bounded by clay with variable decay rates.
54 ENVIRONMENTAL SCIENCES↗
Anomalous is ubiquitous
Brownian motion is widely considered the quintessential model of diffusion processes-the most elemental random transport processes in Science and Engineering. Yet so, examples of diffusion processes displaying highly non-Brownian statistics-commonly termed 'Anomalous Diffusion' processes-are omnipresent both in the natural sciences and in engineered systems. The scientific interest in Anomalous Diffusion and its applications is growing exponentially in the recent years. In this Paper we review the key statistics of Anomalous Diffusion processes: sub-diffusion and super-diffusion, long-range dependence and the Joseph effect, Levy statistics and the Noah effect, and 1/f noise. We further present a theoretical model-generalizing the Einstein-Smoluchowski diffusion model-which provides a unified explanation for the prevalence of Anomalous Diffusion statistics. Our model shows that what is commonly perceived as 'anomalous' is in effect ubiquitous. - Highlights: > The article provides an overview of Anomalous Diffusion (AD) statistics. > The Einstein-Smoluchowski diffusion model is extended and generalized. > The generalized model universally generates AD statistics. > A unified 'universal macroscopic explanation' for AD statistics is established. > AD statistics are shown to be fundamentally connected to robustness.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Diffuse interface approach to modeling crystal plasticity with accommodation of grain boundary sliding
In diffuse-interface (phase field) models of polycrystalline solids, the grain boundaries naturally possess a narrow region of finite thickness. A Ginzburg-Landau type kinetic equation for plastic deformation of a solid is derived that combines crystal plasticity and J 2 plasticity. Within such a framework for a polycrystal the grain interior can be defined by crystal plasticity, and the grain boundary region can be assigned J 2 type plasticity. The two are connected smoothly. This enables the modeling framework to accommodate grain boundary sliding (GBS), an important deformation mechanism for creep. The relaxation of elastic modulus of a polycrystalline solid and the power-law creep (both accommodated by GBS) are reported on by 2D and 3D simulations, respectively, and the results are compared to the 2D finite-element simulations of Ghahremani and Crossman-Ashby. A strong grain shape dependence and orientation dependence (for non-equiaxed grains) of the GBS effect are predicted by this model.
36 MATERIALS SCIENCE↗
GRIZZLY Model of Multi-Reactive Species Diffusion, Moisture/Heat Transfer and Alkali-Silica Reaction for Simulating Concrete Aging and Degradation
Concrete is widely used in the construction of nuclear facilities because of its structural strength and its ability to shield radiation. The use of concrete in nuclear power plants for containment and shielding of radiation and radioactive materials has made its performance crucial for the safe operation of the facility. As such, when life extension is considered for nuclear power plants, it is critical to have accurate and reliable predictive tools to address concerns related to various aging processes of concrete structures and the capacity of structures subjected to age-related degradation. The goal of this report is to document the progress of the development and implementation of a fully coupled thermo-hydro-mechanical-chemical model in GRIZZLY code with the ultimate goal to reliably simulate and predict long-term performance and response of aged NPP concrete structures subjected to a number of aging mechanisms including external chemical attacks and volume-changing chemical reactions within concrete structures induced by alkali-silica reactions and long-term exposure to irradiation. Based on a number of survey reports of concrete aging mechanisms relevant to nuclear power plants and recommendations from researchers in concrete community, we’ve implemented three modules during FY15 in GRIZZLY code, (1) multi-species reactive diffusion model within cement materials; (2) coupled moisture and heat transfer model in concrete; and (3) anisotropic, stress-dependent, alkali-silica reaction induced swelling model. The multi-species reactive diffusion model was implemented with the objective to model aging of concrete structures subjected to aggressive external chemical attacks (e.g., chloride attack, sulfate attack, etc.). It considers multiple processes relevant to external chemical attacks such as diffusion of ions in aqueous phase within pore spaces, equilibrium chemical speciation reactions and kinetic mineral dissolution/precipitation. The moisture/heat transfer module was implemented to simulate long-term spatial and temporal evolutions of the moisture and temperature fields within concrete structures at both room and elevated temperatures. The ASR swelling model implemented in GRIZZLY code can simulate anisotropic expansions of ASR gel under either uniaxial, biaxial and triaxial stress states, and can be run simultaneously with the moisture/heat transfer model and coupled with various elastic/inelastic solid mechanics models that were implemented in GRIZZLY code previously. This report provides detailed descriptions of the governing equations, constitutive equations and numerical algorithms of the three modules implemented in GRIZZLY during FY15, simulation results of example problems and model validation results by comparing simulations with available experimental data reported in the literature. The close match between the experiments and simulations clearly demonstrate the potential of GRIZZLY code for reliable evaluation and prediction of long-term performance and response of aged concrete structures in nuclear power plants.
21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
Thermal resistance of pressed contacts of aluminum and niobium at liquid helium temperatures
Here, we examine the resistance to heat flow across contacts of mechanically pressed aluminum and niobium near liquid helium temperatures for designing a thermally conducting joint of aluminum and superconducting niobium. Measurements in the temperature range of 3.5 K to 5.5 K show the thermal contact resistance to grow as a near-cubic function of decreasing temperature, indicating phonons to be the primary heat carriers across the interface. In the 4 kN to 14 kN range of pressing force the contact resistance shows linear drop with the increasing force, in agreement with the model of micro-asperity plastic deformation at pressed contacts. Several thermal contact resistance models as well as the phonon diffuse mismatch model of interface thermal resistance are compared with the experimental data. The diffuse mismatch model shows closest agreement. The joints are further augmented with thin foil of indium, which lowers the joint resistance by an order of magnitude. The developed joint has nearly 1 K*cm2/W of thermal resistance at 4.2 K, is demountable, and free of the thermally resistive interfacial alloy layer that typically exists at welded, casted, or soldered joints of dissimilar metals.
43 PARTICLE ACCELERATORS↗
Adsorption and Diffusion of Fructose in Zeolite HZSM-5: Selection of Models and Methods for Computational Studies
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bio-inspired↗
Note: Interpolation for evaluation of a two-dimensional spatial profile of plasma densities at low gas pressures
An interpolation algorithm for the evaluation of the spatial profile of plasma densities in a cylindrical reactor was developed for low gas pressures. The algorithm is based on a collisionless two-dimensional fluid model. Contrary to the collisional case, i.e., diffusion fluid model, the fitting algorithm depends on the aspect ratio of the cylindrical reactor. The spatial density profile of the collisionless fitting algorithm is presented in two-dimensional images and compared with the results of the diffusion fluid model.
42 ENGINEERING↗
Simulation of xenon, uranium vacancy and interstitial diffusion and grain boundary segregation in UO 2
In light water reactor fuel, gaseous fission products segregate to grain boundaries, resulting in the nucleation and growth of large intergranular fission gas bubbles. Based on the mechanisms established from density functional theory (DFT) and empirical potential calculations 1, continuum models for diffusion of xenon (Xe), uranium (U) vacancies and U interstitials in UO 2 have been derived for both intrinsic conditions and under irradiation. Segregation of Xe to grain boundaries is described by combining the bulk diffusion model with a model for the interaction between Xe atoms and three different grain boundaries in UO 2 ( Σ5 tilt, Σ5 twist and a high angle random boundary),as derived from atomistic calculations. All models are implemented in the MARMOT phase field code, which is used to calculate effective Xe and U diffusivities as well as redistribution for a few simple microstructures.
11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
Investigating the Effects of Anisotropic Mass Transport on Dendrite Growth in High Energy Density Lithium Batteries
Dendrite formation on the electrode surface of high energy density lithium (Li) batteries causes safety problems and limits their applications. Suppressing dendrite growth could significantly improve Li battery performance. Dendrite growth and morphology is a function of the mixing in the electrolyte near the anode interface. Most research into dendrites in batteries focuses on dendrite formation in isotropic electrolytes (i.e., electrolytes with isotropic diffusion coefficient). In this work, an anisotropic diffusion reaction model is developed to study the anisotropic mixing effect on dendrite growth in Li batteries. The model uses a Lagrangian particle-based method to model dendrite growth in an anisotropic electrolyte solution. The model is verified by comparing the numerical simulation results with analytical solutions, and its accuracy is shown to be better than previous particle-based anisotropic diffusion models. Several parametric studies of dendrite growth in an anisotropic electrolyte are performed and the results demonstrate the effects of anisotropic transport on dendrite growth and morphology, and show the possible advantages of anisotropic electrolytes for dendrite suppression.
SPH, high energy density lithium batteries, precip↗
Modeling and Uncertainty Quantification of Vapor Sorption and Diffusion in Heterogeneous Polymers
A high-fidelity model of kinetic and equilibrium sorption and diffusion is developed and exercised. The gas-diffusion model is coupled with a triple-sorption mechanism: Henry’s law absorption, Langmuir adsorption, and pooling or clustering of molecules at higher partial pressures. Sorption experiments are conducted and span a range of relative humidities (0-95%) and temperatures (30-60°C). Kinetic and equilibrium sorption properties and effective diffusivity are determined by minimizing the absolute difference between measured and modeled uptakes. Uncertainty quantification and sensitivity analysis methods are described and exercised herein to demonstrate the capability of this modeling approach. Water uptake in silica-filled and unfilled poly(dimethylsiloxane) networks is investigated; however, the model is versatile enough to be used with a wide range of materials and vapors.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Albedo and Diffuse POA Measurements to Evaluate Transposition Model Uncertainty
Albedo and diffuse plane of array (DPOA) measurements are used in addition to standard global horizontal irradiance (GHI), direct normal irradiance (DNI), diffuse horizontal irradiance (DNI), and plane of array irradiance (POA) measurements to determine the impact of albedo on transposition model performance. Albedo measurements averaged 0.214. Daily albedo values ranged from 0.148 to 0.236 and were found to be correlated to daily relative humidity. DPOA measurements were compared to calculated DPOA values (from POA and DNI), and helped identify a suspected deviation from due south in the azimuth of the POA measurement. Since the measured albedo average was close to the typical fixed $^{albedo = 0.2}$ assumption, little difference was seen between using measured and fixed albedo (~0.15% differences in mean bias difference (MBD) and root mean squared difference (RMSD)). However, evaluation of transposition models at other fixed albedos showed an albedo change of 0.1 is found to increase total modeled insolation by approximately 1%. Thus, for locations with different ground surfaces (e.g., persistent snow cover of black surfaces), the impact of using measured albedo instead of the fixed $^{albedo = 0.2}$ assumption may be greater. Measurement deviations resulted in up to 2% changes in MBD and RIVISD when switching between interrelated measurements (e.g., GHI and DHI as inputs to transposition models versus DNI and DHI as inputs). Variation among transposition models was also up to 2% MBD and RMSD. Thus, for this data set, measurement deviation and transposition model selection are found to have more impact than using measured albedo instead fixed albedo.
42 ENGINEERING↗