Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “DIFFUSER”

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 703 records · Page 39
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Topology driven and soft phonon mode enabled Na-ion diffusion in quaternary chalcogenides, Na 3 ZnGaX 4 (X = S, and Se)

The compounds Na 3 ZnGaX 4 (X = S, Se) are potential solid electrolyte materials in sodium-based batteries, which have certain advantages over oxide materials and have shown significant ionic conductivity at ambient temperature. In this paper, we bring out atomic-level features of the diffusion process in these new materials using the microscopic techniques of inelastic neutron scattering (INS), quasielastic neutron scattering (QENS), and ab initio molecular dynamics (AIMD) simulations. The insights obtained from these techniques are unique and not available from other macroscopic experiments. Neutron scattering experiments have been performed at temperatures from 100 to 700 K. The simulations have been carried out up to 900 K. We have calculated the phonon spectra and the space–time correlation functions and found good agreement with the results of the neutron scattering experiments. The simulations enable detailed analysis of the atomic-site dependent dynamical information. We observe low-energy phonon modes of ~6 meV involving the vibrations of certain Na atoms in the lattice. This reveals that the Na at 32g Wyckoff sites (Na2) has sufficiently shallow potential among the two available crystallographic sites. This shallow potential facilitates diffusion. Furthermore, the specific structural topology of the network of interconnected zig-zag chains of the Na2 atomic sites provides the low-barrier energy pathways for diffusion. A small fraction of vacancy defects appears essential for diffusion. We further observe that the Na2 atoms undergo jump-like diffusion to the vacant next or the 2nd next neighbour sites at ~4 Å. While the QENS experiments reveal the jump-like diffusion and its time scale, detailed analysis of the AIMD simulations shows that the jumps appear mostly along zig-zag chains of the Na2 sites in the tetragonal ab-plane, as well as between the chains along the c-axis. In conclusion, the net diffusion is essentially 3-dimensional, with little anisotropy despite the anisotropy of the tetragonal crystal structure.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Study on electrical characteristics of barrier-free atmospheric air diffuse discharge generated by nanosecond pulses and long wire electrodes

In room-temperature atmospheric air, the large-scale diffuse plasmas can be generated via high-voltage nanosecond pulses with short rise-time and wire electrodes. Diffuse discharge with the wire electrode length up to 110.0 cm and the discharge spacing of several centimeters has been investigated in this paper. Electrical characteristics of diffuse discharge have been analyzed by their optical photographs and measuring of the voltage and current waveforms. Experimental results show the electrode spacing, and the length of wire electrodes can influence the intensity and mode transition of diffuse discharge. The characteristic of current waveforms is that there are several current oscillation peaks at the time of applied pulsed voltage peak, and at the tail of applied pulse, the conduction current component will compensate the displacement one so that the measured current is unidirectional in diffuse discharge mode. The transition from diffuse discharge to arc discharge is always with the increasing of conduction current density. As for nanosecond pulses with long tail, the long wire electrodes are help for generating non-equilibrium diffuse plasmas.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Energetics, diffusion, and magnetic properties of cobalt atom in a monolayer graphene: An ab initio study

We use ab initio methods to study the binding, diffusion, and magnetic properties of cobalt atom embedded in graphene vacancies. We investigate the diffusion of Co-monovacancy (Co-MV) and Co-divacancy (Co-DV) defect complexes, and determine the minimum energy path (MEP), as well as the activation energy barrier of migration. We obtained similar activation energy barriers, of ∼5.8 eV, for Co-MV and Co-DV diffusion, respectively. Our calculations also suggest that, at electron–irradiation energy of 200 keV as used in a related experiment, the maximum energy transfer to the Co atom, of approximately 9.0 eV is sufficiently high to break metal-carbon bonding. The incident electron energy is also high enough to displace graphene's carbon atoms from their lattice positions. The breaking of metal-carbon bonding and the displacement of graphene atoms may act to facilitate the migration of Co. We conclude therefore that the detrapping and diffusion of cobalt as observed experimentally is likely to be radiation-induced, similar to what has been observed for Au and Fe in electron-irradiated graphene. Furthermore, we show that Co migration in graphene is such that its magnetic moment varies along the diffusion path. The magnetic moment of Co is consistently higher in Co-DV diffusion when compared to that of Co-MV diffusion.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Diffusivity of the interstitial hydrogen shallow donor in In 2 O 3

Hydrogen has been found to be an n -type dopant in In 2 O 3 that gives rise to unintentional conductivity. An infrared (IR) absorption line observed at 3306 cm –1 has been assigned to the H i + center. In this work, two types of experiments have been performed to determine the diffusivity of H i + in In 2 O 3 from its IR absorption spectra. (i) At temperatures near 700 K, the O-H line at 3306 cm –1 has been used to determine the diffusivity of H i + from its in-diffusion and out-diffusion behaviors. (ii) At temperatures near 160 K, stress has been used to produce a preferential alignment of the H i + center that has been detected in IR absorption experiments made with polarized light. With the help of theory, the kinetics with which a stress-induced alignment can be produced yield the time constant for a single jump of the H i + center and also the diffusivity of H i + near 160 K. The combination of the diffusivity of H i + found near 700 K by mass-transport measurements and that found near 160 K from the time constant for a single H i + jump determines the diffusivity for H i + over eleven decades!

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Fractal diffusion in high temperature polymer electrolyte fuel cell membranes

In this paper, the performance of fuel cells depends largely on the proton diffusion in the proton conducting membrane, the core of a fuel cell. High temperature polymer electrolyte fuel cells are based on a polymer membrane swollen with phosphoric acid as the electrolyte, where proton conduction takes place. We studied the proton diffusion in such membranes with neutron scattering techniques which are especially sensitive to the proton contribution. Time of flight spectroscopy and backscattering spectroscopy have been combined to cover a broad dynamic range. In order to selectively observe the diffusion of protons potentially contributing to the ion conductivity, two samples were prepared, where in one of the samples the phosphoric acid was used with hydrogen replaced by deuterium. The scattering data from the two samples were subtracted in a suitable way after measurement. Thereby subdiffusive behavior of the proton diffusion has been observed and interpreted in terms of a model of fractal diffusion. For this purpose, a scattering function for fractal diffusion has been developed. The fractal diffusion dimension d w and the Hausdorff dimension d f have been determined on the length scales covered in the neutron scattering experiments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

NMR spin-rotation relaxation and diffusion of methane

The translational diffusion-coefficient and the spin-rotation contribution to the 1 H NMR relaxation rate for methane (CH 4 ) are investigated using MD (molecular dynamics) simulations, over a wide range of densities and temperatures, spanning the liquid, supercritical, and gas phases. Here, the simulated diffusion-coefficients agree well with measurements, without any adjustable parameters in the interpretation of the simulations. A minimization technique is developed to compute the angular velocity for non-rigid spherical molecules, which is used to simulate the autocorrelation function for spin-rotation interactions. With increasing diffusivity, the autocorrelation function shows increasing deviations from the single-exponential decay predicted by the Langevin theory for rigid spheres, and the deviations are quantified using inverse Laplace transforms. The 1 H spin-rotation relaxation rate derived from the autocorrelation function using the “kinetic model” agrees well with measurements in the supercritical/gas phase, while the relaxation rate derived using the “diffusion model” agrees well with measurements in the liquid phase. 1 H spin-rotation relaxation is shown to dominate over the MD-simulated 1 H- 1 H dipole-dipole relaxation at high diffusivity, while the opposite is found at low diffusivity. At high diffusivity, the simulated spin-rotation correlation time agrees with the kinetic collision time for gases, which is used to derive a new expression for 1 H spin-rotation relaxation, without any adjustable parameters.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Deep acceptors and their diffusion in Ga 2 O 3

β–Ga2O 3 is a wide-bandgap material with promising applications in high-power electronics. While n-type doping is straightforward, p-type doping is elusive, with only deep acceptors available. We explore the properties of these acceptors, from the point of view of achieving stable semi-insulating layers, which are essential in many device structures. Using hybrid density functional theory, we obtain the comprehensive first-principles results for a variety of deep-acceptor impurities in Ga 2 O 3 . Among the impurities examined, nitrogen on an oxygen site and magnesium on a gallium site have particularly low formation energies, making them prime candidates for acceptor doping. Closer inspection of various configurations shows that Mg can incorporate not only on Ga sites (where it acts as a deep acceptor under n-type conditions) but also on O sites, where it acts as a deep donor. Mg interstitials adopt a split-interstitial configuration, sharing a site with a host Ga atom. Similarly, N substituting on an O site acts as a compensating center, but N can also incorporate on the Ga site. We evaluate the diffusivities of these species in the crystal by calculating migration barriers and considering which native defects assist in diffusion. We find that diffusion of N is dominantly assisted by O vacancies, while Mg diffusion is assisted by gallium interstitials. Diffusion of Mg proceeds with significantly lower activation energies than diffusion of N. Our results can be used to assess activation energies and diffusion mechanisms for other impurities in Ga 2 O 3 .

36 MATERIALS SCIENCE↗
DOE OSTI2025

Probing exciton diffusion dynamics in photosynthetic supercomplexes via exciton–exciton annihilation

Photosynthesis converts solar energy into chemical energy through coordinated energy transfer between light-harvesting complexes and reaction centers (RCs). Understanding exciton motion, particularly the exciton diffusion length, is essential for optimizing energy efficiency in photosystems. In this work, we combine intensity-cycling transient absorption spectroscopy with kinetic Monte Carlo (kMC) simulation to investigate exciton motion in the C2S2 photosystem II supercomplex of spinach. Using exciton–exciton annihilation, revealed in the fifth-order response, we experimentally estimate an exciton diffusion length of 10.9 nm based on a 3D normal diffusion model, suggesting the ability of excitons to traverse the supercomplex. However, kMC simulations reveal that exciton motion is sub-diffusive because of spatial constraints and the strong RC traps. An anomalous diffusion model analysis of the experimental data yields a diffusion length of 9.7 nm, while the simulated diffusion length is 7.4 nm. The variable exciton residence time across subunits, partly influenced by their connectivity to the trap, indicates inhomogeneous annihilation probability and suggests how plants balance efficient light harvesting with photoprotection. We also explore the influence of specific assumptions in the annihilation simulation, which are challenging to access in more complex environments, such as the thylakoid membrane. Our study provides a framework for studying exciton dynamics using exciton–exciton annihilation, which can be extended to understand the light-harvesting efficiencies of larger, more complex photosynthetic assemblies.

Zhang, Kunyan (ORCID:000000026830409X)↗
DOE OSTI2014

Correlation between the electronic structures and diffusion paths of interstitial defects in semiconductors: The case in CdTe

Using first-principles calculations, we study the diffusions of interstitial defects Cd, Cu, Te, and Cl in CdTe. We find that the diffusion behavior is strongly correlated with the electronic structure of the interstitial diffuser. For Cd and Cu, because the defect state is the non-degenerated slike state under T d symmetry, the diffusions are almost along the [111] directions between the tetrahedral sites, although the diffusion of Cu shows some deviation due to the s - d coupling. The diffusions of the neutral and charged Cd and Cu follow similar paths. However, for Te and Cl atoms, because the defect state is the degenerated p-like state under T d symmetry, large distortions occur. Therefore, the diffusion paths are very different from those of Cd and Cu interstitials, and depend strongly on the charge states of the interstitial atoms. For Te, we find that the distortion is mostly stabilized by the crystal-field splitting, but for Cl, the exchange splitting plays a more important role.

14 SOLAR ENERGY↗
DOE OSTI2017

Diffusion of two-dimensional epitaxial clusters on metal (100) surfaces: Facile versus nucleation-mediated behavior and their merging for larger sizes

For diffusion of two-dimensional homoepitaxial clusters of N atoms on metal(100) surfaces mediated by edge atom hopping, macroscale continuum theory suggests that the diffusion coefficient scales like DN ~ N -β with β = 3/2. However, we find quite different and diverse behavior in multiple size regimes. These include: (i) facile diffusion for small sizes N < 9; (ii) slow nucleation-mediated diffusion with small β < 1 for “perfect” sizes N = N p = L 2 or L(L+1), for L = 3, 4,… having unique ground state shapes, for moderate sizes 9 ≤ N ≤ O(10 2 ); the same also applies for N = N p +3, N p + 4,… (iii) facile diffusion but with large β > 2 for N = Np + 1 and N p + 2 also for moderate sizes 9 ≤ N ≤ O(10 2 ); (iv) merging of the above distinct branches and subsequent anomalous scaling with 1 ≲ β < 3/2, reflecting the quasi-facetted structure of clusters, for larger N = O(10 2 ) to N = O(10 3 ); and (v) classic scaling with β = 3/2 for very large N = O(103) and above. The specified size ranges apply for typical model parameters. We focus on the moderate size regime where show that diffusivity cycles quasi-periodically from the slowest branch for N p + 3 (not Np) to the fastest branch for Np + 1. Behavior is quantified by Kinetic Monte Carlo simulation of an appropriate stochastic lattice-gas model. However, precise analysis must account for a strong enhancement of diffusivity for short time increments due to back-correlation in the cluster motion. Further understanding of this enhancement, of anomalous size scaling behavior, and of the merging of various branches, is facilitated by combinatorial analysis of the number of the ground state and low-lying excited state cluster configurations, and also of kink populations.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Absence of a charge diffusion pole at finite energies in an exactly solvable interacting flat-band model in $d$ dimensions

Motivated by recent bounds for charge diffusion in critical matter, we investigate the following question: What sets the scale for the velocity for diffusing degrees of freedom in a scale-invariant system? To make our statements precise, here we analyze the diffusion pole in an exactly solvable model for a Mott transition in the presence of a long-range interaction term. To achieve scale invariance, we limit our discussion to the flat-band regime. We find in this limit that the diffusion pole, which would normally obtain at finite energy, is pushed to zero energy, resulting in a vanishing of the diffusion constant. This occurs even in the presence of interactions in certain limits, indicating the robustness of this result to the inclusion of a scale in the problem. Consequently, scale invariance precludes any reasonable definition of the diffusion constant. Nonetheless, we do find that a scale can be defined, albeit irrelevant to diffusion, which is the product of the squared band velocity and the density of states.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

NMR spin diffusion measurements in disordered polymers: Insights and limitations

Nuclear magnetic resonance (NMR) spin diffusion measurements have been widely used to estimate domain sizes in a variety of polymer materials. In cases where the domains are well-described as regular, repeating structures (e.g., lamellar, cylindrical channels, monodispersed spherical domains), the domain sizes estimated from NMR spin diffusion experiments agree with the characteristic length scales obtained from small-angle x-ray scattering and microscopy. In our laboratory, recent NMR spin diffusion experiments for hydrated sulfonated Diels Alder poly(phenylene) (SDAPP) polymer membranes have revealed that assuming a simple structural model can often misrepresent or overestimate the domain size in situations where more complex and disordered morphologies exist. Molecular dynamics simulations of the SDAPP membranes predict a complex heterogeneous hydrophilic domain structure that varies with the degree of sulfonation and hydration and is not readily represented by a simple repeating domain structure. This heterogeneous morphology results in NMR-measured domain sizes that disagree with length scales estimated from the ionomer peak in scattering experiments. Here we present numerical NMR spin diffusion simulations that show how structural disorder in the form of domain size distributions or domain clustering can significantly impact the spin diffusion analysis and estimated domain sizes. As a result, simulations of NMR spin diffusion with differing domain size distributions and domain clustering are used to identify the impact of the heterogeneous domain structure and highlight the limitations of using NMR spin diffusion techniques for irregular structures.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Proposed Material Properties, Allowable Stresses, and Design Curves of Diffusion Bonded Alloy 800H for the ASME Code Section III Division 5

Abstract Increased interest in compact heat exchangers (CHXs) to serve as intermediate heat exchangers of very high temperature reactors resulted in significant research and development on their design, analysis, and construction. Printed circuit heat exchangers are a type of CHXs with high thermal efficiency and compactness achieved through diffusion bonding a stack of etched plates with millimeter scaled channels. The diffusion bonding process changes the microstructural and mechanical properties of the wrought metal plates. The current nonnuclear design code ASME section VIII, division 1 captures the material property change through a “joint efficiency factor.” However, the current nuclear design code ASME section III, division 5 does not address or support the diffusion bonded material properties. Hence, there is a need to develop allowable stresses, isochronous curves, and fatigue life curves for various diffusion bonded alloys. In this study, Alloy 800H material was selected to establish the diffusion bonded material properties under tension, creep, fatigue, and creep-fatigue loads at elevated temperatures in the range 550–760 °C. A set of tests on diffusion bonded Alloy 800H (DB 800H) were performed and the acquired data are used in developing allowable stresses Sy, Su, Sr, Sm, St, Smt, So, isochronous curves and fatigue life curves according to the ASME section III, division 5 requirements. This paper also presents detailed procedures used in developing the ASME code section III division 5 design provisions for diffusion bonded Alloy 800H.

Engineering↗
DOE OSTI2014

MO-G-BRF-07: Anomalously Fast Diffusion of Carbon Nanotubes Carriers in 3D Tissue Model

Purpose: We aim to investigate and understand diffusion process of carbon nanotubes (CNTs) and other nanoscale particles in tissue and organs. Methods: In this research, we utilized a 3D model tissue of hepatocellular carcinoma (HCC)cultured in inverted colloidal crystal (ICC) scaffolds to compare the diffusivity of CNTs with small molecules such as Rhodamine and FITC in vitro, and further investigated the transportation of CNTs with and without targeting ligand, TGFβ1. The real-time permeation profiles of CNTs in HCC tissue model with high temporal and spatial resolution was demonstrated by using standard confocal microscopy. Quantitative analysis of the diffusion process in 3D was carried out using luminescence intensity in a series of Z-stack images obtained for different time points of the diffusion process after initial addition of CNTs or small molecules to the cell culture and the image data was analyzed by software ImageJ and Mathematica. Results: CNTs display diffusion rate in model tissues substantially faster than small molecules of the similar charge such as FITC, and the diffusion rate of CNTs are significantly enhanced with targeting ligand, TGFβ1. Conclusion: In terms of the advantages of in-vitro model, we were able to have access to measuring the rate of CNT penetration at designed conditions with variable parameters. And the findings by using this model, changed our understanding about advantages of CNTs as nanoscale drug carriers and provides design principles for making new drug carriers for both treatment and diagnostics. Additionally the fast diffusion opens the discussion of the best possible drug carriers to reach deep parts of cancerous tissues, which is often a prerequisite for successful cancer treatment. This work was supported by the Center for Photonic and Multiscale Nanomaterials funded by National Science Foundation Materials Research Science and Engineering Center program DMR 1120923. The work was also partially supported by NSF grant ECS-0601345; EFRI-BSBA 0938019; CBET 0933384; CBET 0932823; CBET 1036672, AFOSR MURI 444286-P061716 and NIH 1R21CA121841-01A2.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2015

WE-AB-204-07: Spatiotemporal Distribution of the FDG PET Tracer in Solid Tumors: Contributions of Diffusion and Convection Mechanisms

Purpose: In this study, a mathematical model is utilized to simulate FDG distribution in tumor tissue. In contrast to conventional compartmental modeling, tracer distributions across space and time are directly linked together (i.e. moving beyond ordinary differential equations (ODEs) to utilizing partial differential equations (PDEs) coupling space and time). The diffusion and convection transport mechanisms are both incorporated to model tracer distribution. We aimed to investigate the contributions of these two mechanisms on FDG distribution for various tumor geometries obtained from PET/CT images. Methods: FDG transport was simulated via a spatiotemporal distribution model (SDM). The model is based on a 5K compartmental model. We model the fact that tracer concentration in the second compartment (extracellular space) is modulated via convection and diffusion. Data from n=45 patients with pancreatic tumors as imaged using clinical FDG PET/CT imaging were analyzed, and geometrical information from the tumors including size, shape, and aspect ratios were classified. Tumors with varying shapes and sizes were assessed in order to investigate the effects of convection and diffusion mechanisms on FDG transport. Numerical methods simulating interstitial flow and solute transport in tissue were utilized. Results: We have shown the convection mechanism to depend on the shape and size of tumors whereas diffusion mechanism is seen to exhibit low dependency on shape and size. Results show that concentration distribution of FDG is relatively similar for the considered tumors; and that the diffusion mechanism of FDG transport significantly dominates the convection mechanism. The Peclet number which shows the ratio of convection to diffusion rates was shown to be of the order of 10−{sup 3} for all considered tumors. Conclusion: We have demonstrated that even though convection leads to varying tracer distribution profiles depending on tumor shape and size, the domination of the diffusion phenomenon prevents these factors from modulating FDG distribution.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2017

Diffusion of New Products with Recovering Consumers

We consider the diffusion of new products in the discrete Bass-SIR model, in which consumers who adopt the product can later “recover” and stop influencing their peers to adopt the product. To gain insight into the effect of the social network structure on the diffusion, we focus on two extreme cases. In the “most-connected” configuration where all consumers are inter-connected (complete network), averaging over all consumers leads to an aggregate model, which combines the Bass model for diffusion of new products with the SIR model for epidemics. In the “least-connected” configuration where consumers are arranged on a circle and each consumer can only be influenced by his left neighbor (one-sided 1D network), averaging over all consumers leads to a different aggregate model which is linear, and can be solved explicitly. We conjecture that for any other network, the diffusion is bounded from below and from above by that on a one-sided 1D network and on a complete network, respectively. When consumers are arranged on a circle and each consumer can be influenced by his left and right neighbors (two-sided 1D network), the diffusion is strictly faster than on a one-sided 1D network. This is different from the case of non-recovering adopters, where the diffusion on one-sided and on two-sided 1D networks is identical. We also propose a nonlinear model for recoveries, and show that consumers’ heterogeneity has a negligible effect on the aggregate diffusion.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Efficient Reformulation of Linear and Nonlinear Solid-Phase Diffusion in Lithium-ion Battery Models using Symmetric Polynomials: Mass Conservation and Computational Efficiency

Lithium-ion batteries are typically modeled using porous electrode theory coupled with various transport and reaction mechanisms, along with suitable discretization or approximations for the solid-phase diffusion equation. The solid-phase diffusion equation represents the main computational burden for typical pseudo-2-dimensional (p2D) models since these equations in the pseudo r -dimension must be solved at each point in the computational grid. This substantially increases the complexity of the model as well as the computational time. Traditional approaches towards simplifying solid-phase diffusion possess certain significant limitations, especially in modeling emerging electrode materials which involve phase changes and variable diffusivities. A computationally efficient representation for solid-phase diffusion is discussed in this paper based on symmetric polynomials using Orthogonal Collocation and Galerkin formulation (weak form). A systematic approach is provided to increase the accuracy of the approximation (p form in finite element methods) to enable efficient simulation with a minimal number of semi-discretized equations, ensuring mass conservation even for non-linear diffusion problems involving variable diffusivities. These methods are then demonstrated by incorporation into the full p2D model, illustrating their advantages in simulating high C-rates and short-time dynamic operation of Lithium-ion batteries.

25 ENERGY STORAGE↗
DOE OSTI2019

A First-Principles Study of the Vacancy-Mediated Silver Impurity Diffusion in fcc Nickel

In this report, ab initio techniques (Density Functional Theory, DFT) are used to calculate the vacancy-mediated self-diffusion coefficient and impurity diffusion coefficient of silver (Ag) in pure fcc nickel (Ni). Prediction of diffusion coefficients is one of the most stringent tests of the ability of DFT calculations, because of the complex interplay of lattice constant, vacancy formation enthalpy, solute-vacancy binding enthalpy, and vibrational frequencies. The Ag diffusion and Ni self-diffusion coefficients calculated in the present work compare very favorably to previous experimental self-diffusion and Ag diffusion data. Extension of the methodology to nickel alloys is envisioned in future work.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗