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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.

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At least 271 records · Page 15
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Tritium species diffusion on and desorption from γ-LiAlO 2 (100) surface: A first-principles investigation

γ-LiAlO 2 enriched in the 6 Li isotope is a good candidate for tritium (T, 3 H) production in nuclear reactor. In this work, to better understand its 3 H production performance, first-principles calculations are performed to study the 3 H-related species diffusion on and desorption from the γ-LiAlO 2 (100) surface. For the diffusion process, we investigate the pathways and energy barriers for the T and OT diffusion on the pristine and defective γ-LiAlO 2 (100) surfaces. Our results reveal that the O and Li/Al atoms of the surface layer play important roles for T and OT diffusion, respectively. By comparing with its diffusion barrier in bulk γ-LiAlO 2 , the order of energy barrier for T diffusion is: bulk < surface < defective surface, which is reversed for OT diffusion. Space is the prime factor for OT diffusion, while diffusion-mediating atom instead of space becomes the key factor for T diffusion. For the desorption process, we investigate the 3 H-related species (T, OT, T 2 , and T 2 O) desorption from the γ-LiAlO 2 (100) surface. The desorption energies we obtained are so high that the desorption behavior of all the 3 H-related species is nearly prohibited. We expect the possible T 2 or T 2 O release from the large accumulation of 3 H atoms on the surface.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2023

Diffusion in intact secondary cell wall models of plants at different equilibrium moisture content

Secondary plant cell walls are composed of carbohydrate and lignin polymers, and collectively represent a significant renewable resource. Leveraging these resources depends in part on a mechanistic understanding for diffusive processes within plant cell walls. Common wood protection treatments and biomass conversion processes to create biorefinery feedstocks feature ion or solvent diffusion within the cell wall. X-ray fluorescence microscopy experiments have determined that ionic diffusion rates are dependent on cell wall hydration as well as the ionic species through non-linear relationships. In this work, we use classical molecular dynamics simulations to map the diffusion behavior of different plant cell wall components (cellulose, hemicellulose, lignin), ions (Na + , K + , Cu2 + , Cl - ) and water within a model for an intact plant cell wall at various hydration states (3-30 wt% water). From these simulations, we analyze the contacts between different plant cell wall components with each other and their interaction with the ions. Generally, diffusion increases with increasing hydration, with lignin and hemicellulose components increasing diffusion by an order of magnitude over the tested hydration range. Ion diffusion depends on charge. Positively charged cations preferentially interact with hemicellulose components, which include negatively charged carboxylates. As a result, positive ions diffuse more slowly than negatively charged ions. Measured diffusion coefficients are largely observed to best fit piecewise linear trends, with an inflection point between 10 and 15% hydration. These observations shed light onto the molecular mechanisms for diffusive processes within secondary plant cell walls at atomic resolution.

09 BIOMASS FUELS↗
DOE OSTI2016

Molecular dynamics simulation of diffusion and electrical conductivity in montmorillonite interlayers

In this study, the diffusion of water and ions in the interlayer region of smectite clay minerals represents a direct probe of the type and strength of clay–fluid interactions. Interlayer diffusion also represents an important link between molecular simulation and macroscopic experiments. Here we use molecular dynamics simulation to investigate trends in cation and water diffusion in montmorillonite interlayers, looking specifically at the effects of layer charge, interlayer cation and cation charge (sodium or calcium), water content, and temperature. For Na-montmorillonite, the largest increase in ion and water diffusion coefficients occurs between the one-layer and two-layer hydrates, corresponding to the transition from inner-sphere to outer-sphere surface complexes. Calculated activation energies for ion and water diffusion in Na-montmorillonite are similar to each other and to the water hydrogen bond energy, suggesting the breaking of water–water and water–clay hydrogen bonds as a likely mechanism for interlayer diffusion. A comparison of interlayer diffusion with that of bulk electrolyte solutions reveals a clear trend of decreasing diffusion coefficient with increasing electrolyte concentration, and in most cases the interlayer diffusion results are nearly coincident with the corresponding bulk solutions. Trends in electrical conductivities computed from the ion diffusion coefficients are also compared.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Challenges in Pulsed-Field Gradient Nuclear Magnetic Resonance on Magnetically Heterogeneous Interfaces: Sequence and Field-Dependent Apparent Diffusion Coefficients

It is well known that the internal gradient (gi) that exists within pores haunts the diffusion coefficient (D) as measured by the pulsed-field gradient (PFG) nuclear magnetic resonance (NMR). Several PFG-NMR methods developed to determine an accurate D were not successful. Then, the steady-state diffusion coefficient (Dapp,8) for the cation [C4mim]+ of [C4mim][Tf2N]; [1-butyl-3-methylimidazolium][bis(trifluoromethylsulfonyl)imde] ionic liquid confined in ordered mesoporous carbon (OMC) were determined by comparing Dapp,8 obtained from 1H PFG-NMR performed with three different stimulated echo sequences: STE, APFG, and MPFG under the two external magnetic field strength, B0 = 9.4 and 14.1 Tesla. The measured Dapp,8 which is an order of magnitude smaller than D of bulk [C4mim][Tf2N], is in good agreement between APFG and MPFG both in B0 = 9.4 and 14.1 Tesla. However, the strong gi artifact, which caused apparent diffusion coefficient (Dapp) depending strongly and weakly on B0 and temperature, respectively, in diffusion-time dependent Dapp, Dapp(?) obtained from a sequence with monopolar gradients (STE) was suppressed by using sequences employing bipolar gradients (APFG and MPFG) in the region of steady-state diffusion. But incompletely suppressed gi artifact resulting in the different behaviors of the early part of Dapp(?) between the sequences leads a ˜ 0.6 and 0.9 in MPFG and APFG, respectively, in the relationship between mean squared displacement and diffusion time: = 2Dta, where a = 0.5 and 1 for 1-dimensional single file diffusion and 3-dimensional bulk diffusion, respectively. The above observations clearly show that the diffusion behavior of ions/molecules within the pores and pore structure, such as the surface-to-volume ratio? (D?_app (?)=D_0 [1-4/(9vp) S/V v(D_0 ?)]) and tortuosity (T = D0/Dapp,8), are possible to be misunderstood, especially in the systems with a non-negligible gi. This work demonstrates that it may be necessary to test several PFG sequences under multiple external magnetic fields for the correct determination of the diffusion behavior of ions/molecules in the pores with a larger internal gradient, gi.

Han, Kee Sung↗
DOE OSTI2018

Unexpected Diffusion Anisotropy of Carbon Dioxide in the Metal–Organic Framework Zn 2 (dobpdc)

Metal–organic frameworks are promising materials for energy-efficient gas separations, but little is known about the diffusion of adsorbates in materials featuring one-dimensional porosity at the nanoscale. An understanding of the interplay between framework structure and gas diffusion is crucial for the practical application of these materials as adsorbents or in mixed-matrix membranes, since the rate of gas diffusion within the adsorbent pores impacts the required size (and therefore cost) of the adsorbent column or membrane. In this paper, we investigate the diffusion of CO 2 within the pores of Zn 2 (dobpdc) (dobpdc 4– = 4,4'-dioxidobiphenyl-3,3'-dicarboxylate) using pulsed field gradient (PFG) nuclear magnetic resonance (NMR) spectroscopy and molecular dynamics (MD) simulations. The residual chemical shift anisotropy for pore-confined CO 2 allows PFG NMR measurements of self-diffusion in different crystallographic directions, and our analysis of the entire NMR line shape as a function of the applied field gradient provides a precise determination of the self-diffusion coefficients. In addition to observing CO 2 diffusion through the channels parallel to the crystallographic c axis (self-diffusion coefficient D ∥ = (5.8 ± 0.1) × 10 –9 m 2 s –1 at a pressure of 625 mbar CO 2 ), we unexpectedly find that CO 2 is also able to diffuse between the hexagonal channels in the crystallographic ab plane (D ⊥ = (1.9 ± 0.2) × 10 –10 m 2 s –1 ), despite the walls of these channels appearing impermeable by single-crystal X-ray crystallography and flexible lattice MD simulations. Finally, observation of such unexpected diffusion in the ab plane suggests the presence of defects that enable effective multidimensional CO 2 transport in a metal–organic framework with nominally one-dimensional porosity.

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

On the Relative Strength of Electric and Magnetic ULF Wave Radial Diffusion During the March 2015 Geomagnetic Storm

In this paper, we study electron radial diffusion coefficients derived from Pc4-Pc5 ultralow frequency (ULF) wave power during the intense geomagnetic storm on 17–18 March 2015. During this storm the population of highly relativistic electrons was depleted within 2 hr of the storm commencement. This radial diffusion, depending upon the availability of source populations, can cause outward radial diffusion of particles and their loss to the magnetosheath, or inward transport and acceleration. Analysis of electromagnetic field measurements from Geostationary Operational Environment Satellite (GOES), Time History of Events and Macroscale Interactions during Substorms (THEMIS) satellite, and ground-based magnetometers shows that the main phase storm-specific radial diffusion coefficients do not correspond to statistical estimates. Specifically, during the main phase, the electric diffusion ($D^{E}_{LL}$) is reduced, and the magnetic diffusion ($D^{B}_{LL}$) is increased, compared to empirical models based on Kp . Contrary to prior results, the main phase magnetic radial diffusion cannot be neglected. The largest discrepancies, and periods of dominance of $D^{B}_{LL}$ over $D^{E}_{LL}$, occur during intervals of strongly southward IMF. However, during storm recovery, both magnetic and electric diffusion rates are consistent with empirical estimates. Here, we further verify observationally, for the first time, an energy coherence for both $D^{B}_{LL}$ and $D^{E}_{LL}$ where diffusion coefficients do not depend on energy. We show that, at least for this storm, properly characterizing main phase radial diffusion, potentially associated with enhanced ULF wave magnetopause shadowing losses, cannot be done with standard empirical models. Modifications, associated especially with southward IMF, which enhance the effects of $D^{B}_{LL}$ and introduce larger main phase outward transport losses, are needed.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

First principles density functional theory study of tritium species adsorption on Ni(111) surface and diffusion in nickel-sublayer for tritium storage

The nickel-plated zircaloy-4 is used as a tritium ( 3 H) getter in the tritium-producing burnable absorber rods (TPBARs) to capture 3 H produced in the 6 Li-riched annular γ-LiAlO 2 pellet under neutron irradiation. The experimental data and our previous theoretical results showed that the 3 H species produced from the γ-LiAlO 2 pellet were mainly 3 H 2 and 3 H 2 O. These 3 H species diffuse from the surface of the LiAlO 2 pellet across vacuum to the nickel-plated zircaloy-4 getter and then further diffuse into the getter to chemically form metal hydrides. While a number of studies show that oxygen binds strongly as compared to 3 H on the nickel (Ni) layer, the detailed mechanism of 3 H species absorption and diffusion across the Ni plate and Ni/Zr interface are still unclear. By employing density functional theory calculations, here we explored the 3 H 2 and 3 H 2 O species adsorption and dissociation on the Ni(111) surface and diffusion into the Ni sublayer. Our results indicated that the 3 H 2 and 3 H 2 O dissociate on the Ni(111) surface. The NiO x and Ni(O 3 H) x could be formed in the Ni layer due to the higher oxygen (O) diffusion energy barrier and formation of Ni vacancy defects. The oxygen was found to be retained in the Ni layer from diffusing across the Ni–Zr interface. This was revealed by comparing the diffusion barriers for 3 H with O. 3 H was found to have nearly three times smaller diffusion barrier than for O, making 3 H comparatively easier to diffuse through the Ni layer. In conclusion, the obtained results provide guidelines for experimental measurements on 3 H retention behavior in TPBARs and may open further avenues to explore the impurity effects on 3 H diffusion and storage at the Ni/zircaloy interfaces.

Tafen, De Nyago [National Energy Technology Lab. (↗
DOE OSTI2017

Stochastic simulation of reaction-diffusion systems: A fluctuating-hydrodynamics approach

Here, we develop numerical methods for stochastic reaction-diffusion systems based on approaches used for fluctuating hydrodynamics (FHD). For hydrodynamic systems, the FHD formulation is formally described by stochastic partial differential equations (SPDEs). In the reaction-diffusion systems we consider, our model becomes similar to the reaction-diffusion master equation (RDME) description when our SPDEs are spatially discretized and reactions are modeled as a source term having Poisson fluctuations. However, unlike the RDME, which becomes prohibitively expensive for an increasing number of molecules, our FHD-based description naturally extends from the regime where fluctuations are strong, i.e., each mesoscopic cell has few (reactive) molecules, to regimes with moderate or weak fluctuations, and ultimately to the deterministic limit. By treating diffusion implicitly, we avoid the severe restriction on time step size that limits all methods based on explicit treatments of diffusion and construct numerical methods that are more efficient than RDME methods, without compromising accuracy. Guided by an analysis of the accuracy of the distribution of steady-state fluctuations for the linearized reaction-diffusion model, we construct several two-stage (predictor-corrector) schemes, where diffusion is treated using a stochastic Crank-Nicolson method, and reactions are handled by the stochastic simulation algorithm of Gillespie or a weakly second-order tau leaping method. We find that an implicit midpoint tau leaping scheme attains second-order weak accuracy in the linearized setting and gives an accurate and stable structure factor for a time step size of an order of magnitude larger than the hopping time scale of diffusing molecules. We study the numerical accuracy of our methods for the Schlögl reaction-diffusion model both in and out of thermodynamic equilibrium. We demonstrate and quantify the importance of thermodynamic fluctuations to the formation of a two-dimensional Turing-like pattern and examine the effect of fluctuations on three-dimensional chemical front propagation. Furthermore, by comparing stochastic simulations to deterministic reaction-diffusion simulations, we show that fluctuations accelerate pattern formation in spatially homogeneous systems and lead to a qualitatively different disordered pattern behind a traveling wave.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Laboratory Experiments to Evaluate Matrix Diffusion of Dissolved Organic Carbon Carbon-14 in Southern Nevada Fractured-rock Aquifers

Dissolved inorganic carbon (DIC) carbon-14 ( 14 C) is used to estimate groundwater ages by comparing the DIC 14 C content in groundwater in the recharge area to the DIC 14 C content in the downgradient sampling point. However, because of chemical reactions and physical processes between groundwater and aquifer rocks, the amount of DIC 14 C in groundwater can change and result in 14 C loss that is not because of radioactive decay. This loss of DIC 14 C results in groundwater ages that are older than the actual groundwater ages. Alternatively, dissolved organic carbon (DOC) 14 C in groundwater does not react chemically with aquifer rocks, so DOC 14 C ages are generally younger than DIC 14 C ages. In addition to chemical reactions, 14 C ages may also be altered by the physical process of matrix diffusion. The net effect of a continuous loss of 14 C to the aquifer matrix by matrix diffusion and then radioactive decay is that groundwater appears to be older than it actually is. Laboratory experiments were conducted to measure matrix diffusion coefficients for DOC 14 C in volcanic and carbonate aquifer rocks from southern Nevada. Experiments were conducted using bromide (Br-) as a conservative tracer and 14 C-labeled trimesic acid (TMA) as a surrogate for groundwater DOC. Outcrop samples from six volcanic aquifers and five carbonate aquifers in southern Nevada were used. The average DOC 14 C matrix diffusion coefficient for volcanic rocks was 2.9 x 10 -7 cm 2 /s, whereas the average for carbonate rocks was approximately the same at 1.7 x 10 -7 cm 2 /s. The average Br- matrix diffusion coefficient for volcanic rocks was 10.4 x 10 -7 cm 2 /s, whereas the average for carbonate rocks was less at 6.5 x 10 -7 cm 2 /s. Carbonate rocks exhibited greater variability in DOC 14 C and Br- matrix diffusion coefficients than volcanic rocks. These results confirmed, at the laboratory scale, that the diffusion of DOC 14 C into southern Nevada volcanic and carbonate aquifers is slower than DIC 14 C. Because of the apparent sorption of 14 C-labeled TMA in the experiments, matrix diffusion coefficients are likely even lower. The reasons for the higher than expected Br-/ 14 C-labeled TMA are unknown. Because the molecular size of TMA is on the low end of the range in molecular size for typical humic substances, the matrix diffusion coefficients for the 14 C-labeled TMA likely represent close to the maximum diffusion rates for DOC 14 C in the volcanic and carbonate aquifers in southern Nevada.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2015

Cu diffusion in single-crystal and polycrystalline TiN barrier layers: A high-resolution experimental study supported by first-principles calculations

Dense single-crystal and polycrystalline TiN/Cu stacks were prepared by unbalanced DC magnetron sputter deposition at a substrate temperature of 700 °C and a pulsed bias potential of −100 V. The microstructural variation was achieved by using two different substrate materials, MgO(001) and thermally oxidized Si(001), respectively. Subsequently, the stacks were subjected to isothermal annealing treatments at 900 °C for 1 h in high vacuum to induce the diffusion of Cu into the TiN. The performance of the TiN diffusion barrier layers was evaluated by cross-sectional transmission electron microscopy in combination with energy-dispersive X-ray spectrometry mapping and atom probe tomography. No Cu penetration was evident in the single-crystal stack up to annealing temperatures of 900 °C, due to the low density of line and planar defects in single-crystal TiN. However, at higher annealing temperatures when diffusion becomes more prominent, density-functional theory calculations predict a stoichiometry-dependent atomic diffusion mechanism of Cu in bulk TiN, with Cu diffusing on the N sublattice for the experimental N/Ti ratio. In comparison, localized diffusion of Cu along grain boundaries in the columnar polycrystalline TiN barriers was detected after the annealing treatment. The maximum observed diffusion length was approximately 30 nm, yielding a grain boundary diffusion coefficient of the order of 10{sup −16} cm{sup 2} s{sup −1} at 900 °C. This is 10 to 100 times less than for comparable underdense polycrystalline TiN coatings deposited without external substrate heating or bias potential. The combined numerical and experimental approach presented in this paper enables the contrasting juxtaposition of diffusion phenomena and mechanisms in two TiN coatings, which differ from each other only in the presence of grain boundaries.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Performance testing of a prototype Pd-Ag diffuser

The fusion fuel cycle has gained significant attention over the last decade as interest in fusion programs has increased. One of the critical components of the fusion process is the tritium fuel cycle. The tritium fuel cycle is designed to supply and recycle process tritium at a specific throughput rate. One of the most important processes within the tritium fuel cycle is the clean-up of the of the process tritium. This step will initially separate the hydrogen isotopes (H2, D2, and T2) from the rest of the process gas using Pd-Ag diffusers or permeators. The Pd-Ag diffuser is an integral component for any tritium purification system; whether part of the United States’ defense mission or fusion programs. Domestic manufacturers of Pd-Ag diffusers are extremely limited and only a few manufacturers exist. Johnson-Matthey (JM) Pd-Ag diffusers (permeators) have previously been evaluated for the separation of hydrogen isotopes from non-hydrogen gas species in the process. JM is no longer manufacturing Pd-Ag diffusers and a replacement vendor needs to be identified to support future needs. A prototype Pd-Ag diffuser has been manufactured by Power and Energy, and is considered a potential replacement for the JM diffuser for tritium service. New diffuser designs for a tritium facility for any fusion energy applications must be characterized by evaluating their operating envelope prior to installation in a tritium processing facility. The prototype Pd-Ag diffuser was characterized to determine the overall performance as a function of the permeation of hydrogen through the membrane. The tests described in this report consider the effects of feed gas compositions, feed flow rates, pump configuration and internal tube pressure on the permeation of H2 through the Pd-Ag tubes.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Demonstrate Improved Ag Diffusion and Describe the Basis for Pd Penetration Modeling in SiC

In past work, an effective diffusivity coefficient was determined for Ag transport through the silicon carbide layer of a tristructural isotropic fuel particle. The effective diffusivity coefficient accounts for the microstructure of the silicon carbide and includes both bulk diffusion and grain boundary diffusion of Ag. In this report, the model has been improved by accounting for the enhanced concentration of vacancies in the bulk due to irradiation, which substantially influence bulk diffusivity at low temperatures. To improve the BISON model and make it fission rate dependent, effective diffusivity calculations have been performed that incorporate the radiation modified bulk diffusivity. The microstructure and irradiation-dependent effective diffusivity has also been implemented into BISON, and its predictions for Ag release from tristructural isotropic fuel have been successfully compared to AGR-1 post irradiation measurements. Moreover, a new feature has been developed in the Multiphysics Object-Oriented Simulation Environment (MOOSE) to account for different grain boundary types. The Ag diffusivity in 5 (210)/[001] grain boundaries has been computed and was found to be greater than in random high-angle grain boundaries. The presence of the fission product Pd can also have an important effect on the properties of the silicon carbide layer in tristructural isotropic particles. The penetration of Pd into the silicon carbide layer causes a corrosion reaction that can lead to the failure of the silicon carbide layer; however, this corrosion reaction is not well understood. To enable an improved understanding of the mechanism, ab-initio molecular dynamics simulations of Pd interaction with bulk silicon carbide have been performed. The improved understanding of the reaction will form a basis for future improvements to the BISON’s Pd penetration failure model

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2016

Dependence of radiation belt simulations to assumed radial diffusion rates tested for two empirical models of radial transport

Radial diffusion is one of the dominant physical mechanisms that drives acceleration and loss of the radiation belt electrons, which makes it very important for nowcasting and forecasting space weather models. In this paper, we investigate the sensitivity of the two parameterizations of the radial diffusion of Brautigam and Albert (2000) and Ozeke et al. (2014) on long-term radiation belt modeling using the Versatile Electron Radiation Belt (VERB). Following Brautigam and Albert (2000) and Ozeke et al. (2014), we first perform 1-D radial diffusion simulations. Comparison of the simulation results with observations shows that the difference between simulations with either radial diffusion parameterization is small. To take into account effects of local acceleration and loss, we perform 3-D simulations, including pitch angle, energy, and mixed diffusion. We found that the results of 3-D simulations are even less sensitive to the choice of parameterization of radial diffusion rates than the results of 1-D simulations at various energies (from 0.59 to 1.80 MeV). This result demonstrates that the inclusion of local acceleration and pitch angle diffusion can provide a negative feedback effect, such that the result is largely indistinguishable simulations conducted with different radial diffusion parameterizations. Finally, we also perform a number of sensitivity tests by multiplying radial diffusion rates by constant factors and show that such an approach leads to unrealistic predictions of radiation belt dynamics.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2017

Diffusive Transport of Several Hundred keV Electrons in the Earth's Slot Region

Here, we investigate the gradual diffusion of energetic electrons from the inner edge of the outer radiation belt into the slot region. The Van Allen Probes observed slow inward diffusion and decay of ~200–600 keV electrons following the intense geomagnetic storm that occurred on 17 March 2013. During the 10 day nondisturbed period following the storm, the peak of electron fluxes gradually moved from L ~ 2.7 to L ~ 2.4, and the flux levels decreased by a factor of ~2–4 depending on the electron energy. We simulated the radial intrusion and decay of electrons using a three–dimensional diffusion code, which reproduced the energy–dependent transport of electrons from ~100 keV to 1 MeV in the slot region. At energies of 100–200 keV, the electrons experience fast transport across the slot region due to the dominance of radial diffusion; at energies of 200–600 keV, the electrons gradually diffuse and decay in the slot region due to the comparable rate of radial diffusion and pitch angle scattering by plasmaspheric hiss; at energies of E > 700 keV, the electrons stopped diffusing near the inner edge of outer radiation belt due to the dominant pitch angle scattering loss. In addition to plasmaspheric hiss, magnetosonic waves and VLF transmitters can cause the loss of high pitch angle electrons, relaxing the sharp “top–hat” shaped pitch angle distributions created by plasmaspheric hiss. Our simulation indicates the importance of balance between radial diffusion and loss through pitch angle scattering in forming the diffusive intrusion of energetic electrons across the slot region.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2018

Understanding of Void Formation in Cu/Sn-Sn/Cu System During Transient Liquid Phase Bonding Process Through Diffusion Modeling

Transient Liquid Phase (TPL) bounding of Sn foil sandwiched between two Cu foils involves, in the temperature range above the melting point of Sn (232 °C) and below 350 °C, the formation and the growth of two intermetallic compounds (IMCs) Cu{sub 6}Sn{sub 5} and Cu{sub 3}Sn and mostly unintended micro-pores. The present study aims to analyze the mechanism of void development during the soldering process through an experimental and modeling approach of diffusion-controlled IMC transformation. This modeling couples the diffusion process and the interface motion with the volume shrinkage induced by the difference of partial molar volumes of atoms between each phase. We also consider two types of inter-diffusion transports: (i) inter-diffusion based on the exchange of Cu and Sn atoms and (ii) inter-diffusion of Sn atoms with vacancies allowing Kirkendall void formation. The simulations of IMC growth performed correspond to a sequence of planar phase layers, where the distinctive scallop morphology of the Cu{sub 6}Sn{sub 5} layer is described through an analytical function allowing to quantify the grain boundary diffusion pathway. We take into account of the volume diffusion mechanism for Cu{sub 3}Sn intermetallic. For Cu{sub 6}Sn{sub 5} intermetallic two mechanisms are considered, volume diffusion and grain boundary diffusion, limited by grain growth. The simulations of IMC growth kinetics, for different transport scenarios, are compared to the experimental evolving morphologies to determine the most likely mechanism of micro-void formation.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Understanding of the Elemental Diffusion Behavior in Concentrated Solid Solution Alloys

As one of the core effects on the high-temperature structural stability, the so-called “sluggish diffusion effect” in high-entropy alloy (HEA) has attracted much attention. Experimental investigations on the diffusion kinetics have been carried out in a few HEA systems, such as Al-Co-Cr-Fe-Ni and Co-Cr-Fe-Mn-Ni. However, the mechanisms behind this effect remain unclear. To better understand the diffusion kinetics of the HEAs, a combined computational/experimental approach is employed in the current study. In the present work, a self-consistent atomic mobility database is developed for the face-centered cubic (fcc) phase of the Co-Cr-Fe-Mn-Ni quinary system. The simulated diffusion coefficients and concentration profiles using this database can well describe the experimental data both from this work and the literatures. The validated mobility database is then used to calculate the tracer diffusion coefficients of Ni in the subsystems of the Co-Cr-Fe-Mn-Ni system with equiatomic ratios. The comparisons of these calculated diffusion coefficients reveal that the diffusion of Ni is not inevitably more sluggish with increasing number of components in the subsystem even with homologous temperature. Taking advantage of computational thermodynamics, the diffusivities of alloying elements with composition and/or temperature are also calculated. Furthermore, these calculations provide us an overall picture of the diffusion kinetics within the Co-Cr-Fe-Mn-Ni system.

36 MATERIALS SCIENCE↗
DOE OSTI2018

A comprehensive first-principles study of solute elements in dilute Ni alloys: Diffusion coefficients and their implications to tailor creep rate

Diffusion regulates a vast number of materials properties and phenomena such as creep, the focus of the present work. However, a deep understanding of the effect of how each alloying element in a Ni-base superalloy affects properties such as diffusion and creep is far from complete. Here, in this study, we report temperature-dependent dilute solute diffusion coefficients and their implications to tailor the creep rate for 26 transition metal solute elements, X's, in fcc Ni using first-principles calculations. Calculations are performed using the five-frequency model for dilute solute diffusion and the nudged elastic band method within the local density approximation. Thermodynamic properties at finite temperatures for all configurations are calculated using the quasi-harmonic Debye model. In general, the fastest diffusing solute elements in Ni are found at the left side of the periodic table and the slowest diffusing solute elements are found in group VIIB. In particular, the present work indicates that the diffusivity of the dilute solute elements is correlated to the compressibility of each solute element on the respective Ni 31 X supercell, and not as strongly to the ionic radius of the solute elements, as previously suggested. Finally, results from the diffusivity study are combined with the previous results of elastic constants and stacking fault energies, and hence, a relative creep rate ratio for these 26 solute elements is modeled. It is shown that in most cases, slower diffusing solute elements provide the most creep resistance. This is true even at higher temperatures, due mainly to the solute's strong bonding with Ni atoms in the host lattice.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Development of physics-consistent conditional diffusion model to overcome data scarcity in critical heat flux

Deep generative modeling provides a powerful pathway to overcome data scarcity in energy-related applications where experimental data are often limited. By learning the underlying probability distribution of the training dataset, deep generative models, such as the diffusion model, can generate high-fidelity synthetic samples that statistically resemble the training data. Such synthetic data generation can significantly enrich the size and diversity of the available training data, and more importantly, improve the robustness of downstream machine learning models in predictive tasks. The objective of this paper is to investigate the effectiveness of diffusion models for overcoming data scarcity in nuclear energy applications. By leveraging a public dataset on critical heat flux which covers a wide range of commercial nuclear reactor operational conditions, we developed a diffusion model that can generate an arbitrary amount of synthetic samples. Since a vanilla diffusion model can only generate samples randomly, we also developed a conditional diffusion model capable of generating targeted critical heat flux data under user-specified thermal-hydraulic conditions. The performance of the diffusion model was evaluated based on its ability to capture empirical feature distributions and pair-wise correlations, as well as to maintain physical consistency. The results showed that both the diffusion model and conditional diffusion model can successfully generate realistic and physics-consistent critical heat flux data. Furthermore, uncertainty quantification results demonstrate that the conditional diffusion model is highly effective in augmenting critical heat flux data while maintaining acceptable levels of uncertainty.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗