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At least 973 records · Page 54

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DOE OSTI2014

Basic Studies of Non-Diffusive Transport in Plasmas

The project expanded and developed mathematical descriptions, and corresponding numerical modeling, of non-diffusive transport to incorporate new perspectives derived from basic transport experiments performed in the LAPD device at UCLA, and at fusion devices throughout the world. By non-diffusive it is meant that the transport of fundamental macroscopic parameters of a system, such as temperature and density, does not follow the standard diffusive behavior predicted by a classical Fokker-Planck equation. The appearance of non-diffusive behavior is often related to underlying microscopic processes that cause the value of a system parameter, at one spatial position, to be linked to distant events, i.e., non-locality. In the LAPD experiments the underlying process was traced to large amplitude, coherent drift-waves that give rise to chaotic trajectories. Significant advances were made in this project. The results have lead to a new perspective about the fundamentals of edge transport in magnetically confined plasmas; the insight has important consequences for worldwide studies in fusion devices. Progress was also made in advancing the mathematical techniques used to describe fractional diffusion.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2018

Modeling Radionuclide Releases from TRISO Particles by Simultaneous Diffusion Through and Corrosion of the Silicon Carbide Barrier Layer

TRISO nuclear fuel particles that are less than 1 mm in diameter are designed with multiple barrier layers to retain fission products both during reactor operations and for long-term geological disposal. The primary barrier is a 35 μm thick silicon carbide (SiC-a highly impermeable semi-metal) layer for which data are available on the diffusion of short-lived fission products at high temperatures (> 1000 °C). However, for a geological repository, this layer may contact brine and hence corrode even at ambient temperatures. As an initial approach to assess the effectiveness of the SiC barrier for geological repositories, ranges of fission product diffusivities and corrosion rates for SiC are modeled concurrently with the simultaneous effect of radioactive decay. Using measured corrosion rates of SiC, if the diffusivity is more than about 10 -20 m 2 /s, fission product releases may occur before the SiC barrier has corroded to the point of breach. For diffusivities less than about 10 -21 m 2 /s there may not be significant diffusional releases prior to SiC barrier removal/breach by corrosion. This work shows the importance of estimating diffusivities in SiC at geological repository temperatures, and highlights the relevance of evaluating the porosity/permeability evolution of the SiC layer in a geologic environment.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2019

Neptunium(IV) Diffusion through Bentonite Clay

DOE Fellow, Silvina A. Di Pietro, completed a 10-week internship at Lawrence Livermore National Laboratory (LLNL) in Livermore, California. The objective of the study was to determine the diffusion profile of neptunium (Np) in bentonite clay (potential geo-engineered barrier for nuclear waste repositories). Under the mentorship of Drs. Claudia Joseph (Karlsruhe Institute of Technology, Germany) and Mavrik Zavarin, she prepared a series of core abrasion peeling samples. This procedure was a continuation of a Np diffusion experiment conducted by Dr. Joseph during her post-doc residency at LLNL in the year 2016. The second part of the experiment (from now on will be referred as abrasive peeling) focuses on understanding (1) the Np movement through the clay core and (2) the influence of temperature (25°C, 65°C, and 85°C) for the Np transport across the clay core under anaerobic conditions. End of 2016, the diffusion core samples were embedded in epoxy resin to stabilize them for long-term. The abraded core powder samples vary in material (epoxy vs. clay), Np activity and concentration, temperature exposed during the diffusion experiment, and mass, or amount of clay peeled off. Throughout the course of the 10-week internship program at LLNL, the experiments implemented and discussed in this report aimed to answer the questions: (1) How is the Np(IV) diffusion profile through bentonite influenced by the temperature? and (2) Will Np(IV) migrate through the geoengineered barrier of a nuclear waste repository? In addition, Ph.D. candidate Di Pietro received invaluable guidance in experimental design and development that will benefit her ongoing research endeavors.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2024

DRIFT: Diffusivity Regulation of Isotopes by nanoconFinementT

Spontaneous isotope fractionation has been reported under nanoconfinement conditions in naturally occurring systems, but the origin of this phenomena is currently unknown. Two existing hypotheses have been proposed, one based on changes in the solvation environment of the isotopes that reduces the non-mass dependent hydrodynamics contribution to diffusion. The other is that isotopes have mass-dependent surface adsorption, varying their total diffusion through nanoconfined channels. To investigate these hypotheses, benchtop experiments, nuclear magnetic resonance (NMR) spectroscopy, and molecule scale modeling were applied. Classical molecular dynamics simulations identified that the Na + and Cl - hydration shells across the three different salt solutions ( 22 Na 35 Cl, 23 Na 35 Cl, 24 Na 35 Cl) did not vary as a function of the Na + isotope, but that there was a significant pore size effect, with larger hydration shells at larger pore sizes. Additionally, while total adsorption times did not vary as a function of the Na + isotope or pore size, the free ion concentration, or those adsorbed on the surface for <5% of the simulation time did exhibit isotope dependence. Experimentally, challenges occurred developing a repeatable experiment, but NMR characterization of water diffusion rates through ordered alumina membranes was able to identify the existence of two distinct water environments associated with water inside and outside the pore. Further NMR studies could be used to confirm variation in hydration shells and diffusion rates of dissolved ions in water. Ultimately, mass-dependence adsorption is a primary driver of variations in isotope diffusion rates, rather than variation in hydration shells that occur under nanoconfinement.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2026

Model Parameter Development for Complex Materials: Species-Specific Diffusion Barriers in 316 Stainless Steel from Systematic DFT Calculations

Vacancy-mediated diffusion barriers in 316 stainless steel have been systematically calculated using density functional theory to provide essential parameters for mesoscale microstructure evolution models. A statistical sampling approach employing 210 nudged elastic band calculations across multiple special quasi-random structures captures the effects of local chemical environments in this concentrated alloy. The computational methodology addresses challenges specific to chemically disordered systems, including proper magnetic treatment throughout multi-step calculations and validation against experimental structural properties. The calculated activation barriers reveal clear species-dependent diffusion behavior with the hierarchy Ni >> Fe ˜ Cr >> Mo. Nickel exhibits the highest barriers (0.74–1.31 eV, mean 1.045 eV), confirming its role as the slowest-diffusing major component. Iron and chromium show similar moderate barriers averaging 0.587 eV and 0.522 eV, respectively. Remarkably, molybdenum demonstrates exceptionally low barriers (0.12–0.28 eV, mean 0.194 eV), suggesting much higher mobility than previously recognized and potentially significant implications for precipitation kinetics and microstructure evolution. The barrier ranges remain consistent across different 316 SS compositions, supporting parameter transferability for modeling applications. The overall mean barrier of 0.64 eV provides a practical approximation for phase field simulations, while species-specific values enable detailed treatments of diffusion-controlled processes. This systematic approach establishes a validated framework for generating diffusion parameters in other concentrated alloys where experimental data are limited, while providing the first systematic set of species-specific barriers for predictive modeling of 316 stainless steel microstructure evolution.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Atomic Diffusivities of Yttrium, Titanium and Oxygen Calculated by Ab Initio Molecular Dynamics in Molten 316L Oxide-Dispersion-Strengthened Steel Fabricated via Additive Manufacturing

Oxide-dispersion-strengthened (ODS) steels have long been viewed as a prime solution for harsh environments. However, conventional manufacturing of ODS steels limits the final product geometry, is difficult to scale up to large components, and is expensive due to multiple highly involved, solid-state processing steps required. Additive manufacturing (AM) can directly incorporate dispersion elements (e.g., Y, Ti and O) during component fabrication, thus bypassing the need for an ODS steel supply chain, the scale-up challenges of powder processing routes, the buoyancy challenges associated with casting ODS steels, and the joining issues for net-shape component fabrication. In the AM process, the diffusion of the dispersion elements in the molten steel plays a key role in the precipitation of the oxide particles, thereby influencing the microstructure, thermal stability and high-temperature mechanical properties of the resulting ODS steels. In this work, the atomic diffusivities of Y, Ti, and O in molten 316L stainless steel (SS) as functions of temperature are determined by ab initio molecular dynamics simulations. The latest Vienna Ab initio Simulation Package (VASP) package that incorporates an on-the-fly machine learning force field for accelerated computation is used. At a constant temperature, the time-dependent coordinates of the target atoms in the molten 316L SS were analyzed in the form of mean square displacement in order to obtain diffusivity. The values of the diffusivity at multiple temperatures are then fitted to the Arrhenius form to determine the activation energy and the pre-exponential factor. Given the challenges in experimental measurement of atomic diffusivity at such high temperatures and correspondingly the lack of experimental data, this study provides important physical parameters for future modeling of the oxide precipitation kinetics during AM process.

Chemistry↗

DOE OSTI2017

Non-kinematic Flux-transport Dynamos Including the Effects of Diffusivity Quenching

Turbulent magnetic diffusivity is quenched when strong magnetic fields suppress turbulent motion in a phenomenon known as diffusivity quenching. Diffusivity quenching can provide a mechanism for amplifying magnetic field and influencing global velocity fields through Lorentz force feedback. To investigate this effect, we conducted mean field flux-transport dynamo simulations that included the effects of diffusivity quenching in a non-kinematic regime. We found that toroidal magnetic field strength is amplified by up to approximately 1.5 times in the convection zone as a result of diffusivity quenching. This amplification is much weaker than that in kinematic cases as a result of Lorentz force feedback on the system’s differential rotation. While amplified toroidal fields lead to the suppression of equatorward meridional flow locally near the base of the convection zone, large-scale equatorward transport of magnetic flux via meridional flow, which is the essential process of the flux-transport dynamo, is sustainable in our calculations.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2020

Diffusion coefficients in the envelopes of white dwarfs

The diffusion of elements is a key process in understanding the unusual surface composition of white dwarfs and their spectral evolution. The diffusion coefficients of Paquette et al. have been widely used to model diffusion in white dwarfs. In this work, we perform new calculations of the coefficients of interdiffusion and ionic thermal diffusion with (1) a more advanced model that uses a recent modification of the calculation of the collision integrals that is more suitable for the partially ionized, partially degenerate, and moderately coupled plasma and (2) classical molecular dynamics. The coefficients are evaluated for silicon and calcium in white dwarf envelopes of hydrogen and helium. A comparison of our results with Paquette et al. shows that the latter systematically underestimates the coefficient of interdiffusion yet provides reliable estimates for the relatively weakly coupled plasmas found in nearly all types of stars, as well as in white dwarfs with hydrogen envelopes. In white dwarfs with cool helium envelopes (${T}_{\mathrm{eff}}$ < 15,000 K), the difference grows to more than a factor of two. We also explored the effect of the ionization model used to determine the charges of the ions and found that it can be a substantial source of discrepancy between different calculations. Finally, we consider the relative diffusion timescales of Si and Ca in the context of the pollution of white dwarf photospheres by accreted planetesimals and find factor of ≳3 differences between calculations based on Paquette et al. and our model.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2022

Probabilistic estimation of depth-resolved profiles of soil thermal diffusivity from temperature time series

Abstract. Improving the quantification of soil thermal and physical properties is key to achieving a better understanding and prediction of soil hydro-biogeochemical processes and their responses to changes in atmospheric forcing. Obtaining such information at numerous locations and/or over time with conventional soil sampling is challenging. The increasing availability of low-cost, vertically resolved temperature sensor arrays offers promise for improving the estimation of soil thermal properties from temperature time series, and the possible indirect estimation of physical properties. Still, the reliability and limitations of such an approach need to be assessed. In the present study, we develop a parameter estimation approach based on a combination of thermal modeling, sliding time windows, Bayesian inference, and Markov chain Monte Carlo simulation to estimate thermal diffusivity and its uncertainty over time, at numerous locations and at an unprecedented vertical spatial resolution (i.e., down to 5 to 10 cm vertical resolution) from soil temperature time series. We provide the necessary framework to assess under which environmental conditions (soil temperature gradient, fluctuations, and trend), temperature sensor characteristics (bias and level of noise), and deployment geometries (sensor number and position) soil thermal diffusivity can be reliably inferred. We validate the method with synthetic experiments and field studies. The synthetic experiments show that in the presence of median diurnal fluctuations ≥ 1.5 ∘C at 5 cm below the ground surface, temperature gradients > 2 ∘C m−1, and a sliding time window of at least 4 d the proposed method provides reliable depth-resolved thermal diffusivity estimates with percentage errors ≤ 10 % and posterior relative standard deviations ≤ 5 % up to 1 m depth. Reliable thermal diffusivity under such environmental conditions also requires temperature sensors to be spaced precisely (with accuracy to a few millimeters), with a level of noise ≤ 0.02 ∘C, and with a bias defined by a standard deviation ≤ 0.01 ∘C. Finally, the application of the developed approach to field data indicates significant repeatability in results and similarity with independent measurements, as well as promise in using a sliding time window to estimate temporal changes in soil thermal diffusivity, as needed to potentially capture changes in bulk density or water content.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2022

Probabilistic estimation of depth-resolved profiles of soil thermal diffusivity from temperature time series: Supporting Data

This dataset consists of soil temperature time series that were used to estimate soil thermal diffusivity and its uncertainty trough the probabilistic modelling approach developed and presented in the article named "Probabilistic estimation of depth-resolved profiles of soil thermal diffusivity from temperature time series" and published in Earth Surface Dynamics. There are two compressed (.zip) files that contains synthetic (Synthetic_soiltemp_Teller.zip) and field (Field_soiltemp_Teller.zip) data. There is one MATLAB file that requires MATLAB to execute but any text editor can open it. The Synthetic_soiltemp_Teller.zip file includes 5 comma-delimited data files (.csv) each of which contains soil temperature time series generated through forward modeling (i.e., heat-conduction process in a heterogeneous medium using an explicit finite difference method) to mimic various types of temperature gradients, trend and fluctuations. These synthetic soil temperatures were used to investigate the impact of different environmental conditions on the uncertainty of thermal diffusivity estimates. The Field_soiltemp_Teller.zip file contains 28 comma-delimited data files (.csv) out of which (a) 27 files includes soil temperature time series recorded from 27 temperature probes located in a site along Teller Road about 40 km northwest of Nome, Alaska (64.72°N, 165.94°W), (b) one includes the name and coordinates of the 27 probes. These field soil temperatures were used to infer soil thermal diffusivity at numerous locations and depths in a discontinuous permafrost environment, and to evaluate the links between the estimated soil thermal diffusivity values and soil physical properties. The comma-delimited data files (.csv) of the synthetic and field soil temperature time series includes date and time (UTC) in the first column and soil temperature from 5 cm below the ground surface to 1.05 m depth (with 5 or 10 cm spacing between sensors) in the other columns. The measurements were acquired every 15 minutes. The Next-Generation Ecosystem Experiments: Arctic (NGEE Arctic), was a research effort to reduce uncertainty in Earth System Models by developing a predictive understanding of carbon-rich Arctic ecosystems and feedbacks to climate. NGEE Arctic was supported by the Department of Energy's Office of Biological and Environmental Research. The NGEE Arctic project had two field research sites: 1) located within the Arctic polygonal tundra coastal region on the Barrow Environmental Observatory (BEO) and the North Slope near Utqiagvik (Barrow), Alaska and 2) multiple areas on the discontinuous permafrost region of the Seward Peninsula north of Nome, Alaska. Through observations, experiments, and synthesis with existing datasets, NGEE Arctic provided an enhanced knowledge base for multi-scale modeling and contributed to improved process representation at global pan-Arctic scales within the Department of Energy's Earth system Model (the Energy Exascale Earth System Model, or E3SM), and specifically within the E3SM Land Model component (ELM).

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2019

Photovoltaic structures having multiple absorber layers separated by a diffusion barrier

Photovoltaic structures having multiple absorber layers separated by a diffusion barrier are provided. In one aspect, a method of forming an absorber on a substrate includes: depositing a first layer of light absorbing material on the substrate; depositing a diffusion barrier; depositing a second layer of light absorbing material on the diffusion barrier, wherein the first layer of light absorbing material has a different band gap from the second layer of light absorbing material; and annealing the absorber, wherein the diffusion barrier prevents diffusion of elements between the first layer of light absorbing material and the second layer of light absorbing material during the annealing. A solar cell and method for formation thereof are also provided.

Antunez, Priscilla D.↗

DOE OSTI2021

Dopant diffused Si surface passivation by H 2 S gas reaction and quinhydrone-methanol treatment

Phosphorus (n + ) and boron (p + ) diffused n-type textured Cz Si wafers are passivated by two different methods: gas phase H 2 S reaction and quinhydrone-methanol (QH-MeOH) solution. The dopant diffused surface passivation quality, quantified by saturation current density (J 0 ), strongly depends on the diffusion type and the passivation method. H 2 S reaction at 550ºC passivates n + diffused surface as good as state-of-the-art Si oxide/silicon nitride stack (SiO 2 /SiN X ), while QH-MeOH passivates p + diffused surface to the same level as state-of-the-art atomic layer deposited aluminum oxide / silicon nitride stack (Al 2 O 3 /SiN X ).

Das, Ujjwal↗

DOE OSTI2022

Tritium diffusion and formation in the bulk and defective surface of γ-LiAlO2 pellets: First-principles investigation

In tritium-producing burnable absorber rods (TPBAR), γ-LiAlO2 is used in the form of an annular ceramic pellet enriched with the 6Li isotope. When irradiated in a pressurized water reactor (PWR), the 6Li pellets absorb neutrons and produce tritium (3H) through 6Li + n 3H + α. The 3H chemically reacts with the metal getter where it is captured and leads to formation of a metal hydride. For TPBARs to enable effective tritium production in PWRs, we investigated the 3H diffusion pathways in the bulk and surface of γ-LiAlO2 with different concentrations of lithium defects. The calculated results for bulk and low-index surfaces, thermal conductivity, 3H activation energy barriers, and the 3H diffusion coefficients in γ-LiAlO2 are in good agreement with the available experimental values. In the bulk, our results show that the smallest activation energy barrier is 0.63 eV for substitutional 3H diffusion with a diffusion coefficient of 3.25x10-12 m2/s. After 3H diffused from bulk to the surface, it could form different species (such as 3H2, 3H2O, C3H4) depending on the surface structure, vacancy types and the impurity carbon. Our results indicate that the 3H2 is the main product from γ-LiAlO2 pellets. As the number of VLi vacancies and 3H atoms increases under irradiation (3H-rich condition), 3H2O release could increase from the surface of γ-LiAlO2 pellets.

Jia, Ting↗

DOE OSTI2022

Photovoltaic structures having multiple absorber layers separated by a diffusion barrier

14 SOLAR ENERGY↗

DOE OSTI2013

Diffusion Dominant Solute Transport Modelling In Deep Repository Under The Effect of Emplacement Media Degradation - 13285

Deep geologic disposal of high activity and long-lived radioactive waste is being actively considered and pursued in many countries, where low permeability geological formations are used to provide long term waste contaminant with minimum impact to the environment and risk to the biosphere. A multi-barrier approach that makes use of both engineered and natural barriers (i.e. geological formations) is often used to further enhance the containment performance of the repository. As the deep repository system subjects to a variety of thermo-hydro-chemo-mechanical (THCM) effects over its long 'operational' lifespan (e.g. 0.1 to 1.0 million years, the integrity of the barrier system will decrease over time (e.g. fracturing in rock or clay)). This is broadly referred as media degradation in the present study. This modelling study examines the effects of media degradation on diffusion dominant solute transport in fractured media that are typical of deep geological environment. In particular, reactive solute transport through fractured media is studied using a 2-D model, that considers advection and diffusion, to explore the coupled effects of kinetic and equilibrium chemical processes, while the effects of degradation is studied using a pore network model that considers the media diffusivity and network changes. Model results are presented to demonstrate the use of a 3D pore-network model, using a novel architecture, to calculate macroscopic properties of the medium such as diffusivity, subject to pore space changes as the media degrade. Results from a reactive transport model of a representative geological waste disposal package are also presented to demonstrate the effect of media property change on the solute migration behaviour, illustrating the complex interplay between kinetic biogeochemical processes and diffusion dominant transport. The initial modelling results demonstrate the feasibility of a coupled modelling approach (using pore-network model and reactive transport model) to examine the long term behaviour of deep geological repositories with media property change under complex geochemical conditions. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2017

Preferential diffusion in concentrated solid solution alloys: NiFe, NiCo and NiCoCr

In single-phase concentrated solid-solution alloys (CSAs), including high entropy alloys (HEAs), remarkable mechanical properties are exhibited, as well as extraordinary corrosion and radiation resistance compared to pure metals and dilute alloys. But, the mechanisms responsible for these properties are unknown in many cases. In this work, we employ ab initio molecular dynamics based on density functional theory to study the diffusion of interstitial atoms in Ni and Ni-based face-centered cubic CSAs including NiFe, NiCo and NiCoCr. We model the defect trajectories over >100 ps and estimate tracer diffusion coefficients, correlation factors and activation energies. Furthermore, we found that the diffusion mass transport in CSAs is not only slower than that in pure components, i.e. sluggish diffusion, but also chemically non-homogeneous. The results obtained here can be used in understanding and predicting the atomic segregation and phase separation in CSAs under irradiation conditions.

36 MATERIALS SCIENCE↗

DOE OSTI2020

A comprehensive diffusion mobility database comprising 23 elements for magnesium alloys

We report that reliable experimental diffusion coefficients of 10 key alloying elements in Mg obtained by the present authors together with experimental data in the literature enabled us to perform a systematic test of the reliability of diffusion coefficients obtained from DFT calculations. The computed activation energy values were found to be quite accurate (mostly within 0.2 eV) but the computed pre-factors were less reliable. Such insights allowed us to develop a practical and yet robust strategy to perform diffusion mobility assessments by adopting the computed activation energy while fitting only the pre-factor when available experimental data are limited to a narrow temperature range. The overall good agreement between the DFT data and experimental data also gave us the confidence to employ the computed data for those that were still missing or inaccessible from experimental measurements. A systematic assessment of both the measured and computed diffusion data in hcp Mg was performed using the above holistic approach to yield the most comprehensive open Mg mobility database to date, comprising 23 elements (Mg, Ag, Al, Be, Ca, Cd, Ce, Cu, Fe, Ga, Gd, In, La, Li, Mn, Nd, Ni, Pu, Sb, Sn, U, Y, Zn). This more reliable mobility database will contribute to future development of advanced Mg alloys. The holistic approach developed in this study will be very beneficial to the future establishment of reliable mobility databases for other alloy systems as well.

36 MATERIALS SCIENCE↗

DOE OSTI2020

A mass-transfer particle-tracking method for simulating transport with discontinuous diffusion coefficients

The problem of a spatially discontinuous diffusion coefficient (D(x)) is one that may be encountered in hydrogeologic systems due to natural geological features or as a consequence of numerical discretization of flow properties. To date, mass-transfer particle-tracking (MTPT) methods, a family of Lagrangian methods in which diffusion is jointly simulated by random walk and diffusive mass transfers, have been unable to solve this problem. This manuscript presents a new mass-transfer (MT) algorithm that enables MTPT methods to accurately solve the problem of discontinuous D(x). To achieve this, we derive a semi-analytical solution to the discontinuous D(x) problem by employing a predictor-corrector approach, and we use this semi-analytical solution as the weighting function in a reformulated MT algorithm. Furthermore, this semi-analytical solution is generalized for cases with multiple 1D interfaces as well as for 2D cases, including a 2 × 2 tiling of 4 subdomains that corresponds to a numerically-generated diffusion field. The solutions generated by this new mass-transfer algorithm closely agree with an analytical 1D solution or, in more complicated cases, trusted numerical results, demonstrating the success of our proposed approach.

42 ENGINEERING↗