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DOE OSTI2017

Effect of Interaction Layer and U-Mo Size on Pore Growth in U-Mo/Al Fuel

U-Mo/Al dispersion fuel, composed of U-Mo alloy fuel particles embedded in the aluminum (Al) matrix, has been developed to convert high-enriched uranium fuel to low-enriched uranium for high-performance research reactors. The fueled zone, referred to as 'fuel meat,' is clad with aluminum alloy. Fuel meat and cladding are metallurgically bonded during fabrication. Irradiated U-Mo/Al dispersion fuel has shown stable performance in low fission rate and burnup ranges. However, excessive fuel meat swelling or breakaway swelling, which is believed an incipient failure, was observed at higher fission rate and burnup conditions. This breakaway swelling is believed to be a result from the combination of accelerated fuel swelling and interconnection of large pores formed outside of the UMo particles. These large pores were frequently found, particularly, at the interface between the Al and the fuel-matrix interaction layer (IL) that formed by irradiation-enhanced interdiffusion of U-Mo and Al. Kim et al. developed a model for pore growth using a mechanical equilibrium between gas pressure in the pore, interfacial energies, and the external stress at the pore surface. In this model, IL provides a path way for fission gas to reach the pores and also generates tensile stress fields. Hence, suppressing IL growth by applying a diffusion barrier, like a coating of the U-Mo particles, appears to be an effective method to prevent pore formation. Another remedy to prevent pore formation is to use large U-Mo fuel particles. Using larger U-Mo particles was thought advantageous because it reduces fission gas release. In this study, the effect of IL growth and U-Mo particle size on pore formation is examined using the model. The advantage was quantified in terms of porosity.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2023

Understanding grain boundary segregation under irradiation: A mesoscale modeling study

Grain boundaries (GBs) are an important component in the design of irradiation resistant materials as they play a crucial role as point defect sinks for non-equilibrium vacancies and self-interstitials. However, in the presence of sustained point defect fluxes, the coupled transport of atomic components with inherently different diffusivities often leads to radiation-induced segregation (RIS), with undesired effects on properties such as intergranular corrosion and stress-assisted cracking. In this talk, we investigate the fundamental mechanisms leading to GB segregation in BCC FeCr-based alloys using multiscale modeling and experiments. A phase-field model is employed to account for both thermodynamic and kinetic segregation mechanisms. The full Onsager transport matrix is derived using kinetic Monte Carlo, molecular dynamics, and kinetic cluster expansion (KineCluE) calculations. The thermodynamics of GB segregation is described via an atomic density-based modification to the CALPHAD free energy. The modeling predictions are then compared against segregation data from atom probe characterization for various temperatures, compositions, and neutron irradiation conditions. We will conclude by discussing the utility of the multiscale modeling approach to shed light on the fundamental mechanisms leading to solute-GB interaction.

36 MATERIALS SCIENCE↗

DOE OSTI2014

Fission Product Transport in TRISO Particle Layers under Operating and Off-Normal Conditions

The objective of this project is to determine the diffusivity and chemical behavior of key fission products (ag, Cs, I. Te, Eu and Sr) through SiC and PyC both thermally, under irradiation, and under stress using FP introduction techniques that avoid the pitfalls of past experiments. The experimental approach is to create thin PyC-SiC couples containing the fission product to be studied embedded in the PyC layer. These samples will then be subjected to high temperature exposures in a vacuum and also to irradiation at high temperature, and last, to irradiation under stress at high temperature. The PyC serves as a host layer, providing a means of placing the fission product close to the SiC without damaging the SiC layer by its introduction or losing the FP during heating. Experimental measurements of grain boundary structure and distribution (EBSD, HRTEM, APT) will be used in the modeling effort to determine the qualitative dependence of FP diffusion coefficients on grain boundary orientation, temperature and stress.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2023

Balanced Fast-SpaciMS capillary configurations provide practically noninvasive channel-average measurements in catalytic monoliths

Spatially resolved capillary-inlet mass spectrometry (SpaciMS) provides a detailed picture of the spatiotemporal evolution of reaction network in catalytic monoliths. In the present work, we combine the SpaciMS experiments with a newly developed non-isothermal 3D CFD model for heterogeneously catalyzed reactive flows, including diffusion and permeation through the coated catalyst and channel wall. We explore how the capillary size and sampling rate can be balanced to minimize the impact on probed-channel conversions and provide species concentration measurements representative of the free channel average. In all studied configurations, the balanced sampling-rate fraction is noticeably higher than the corresponding capillary occlusion fraction. For a typical 350-micron capillary that occupies 11% of the channel cross- section, the balanced sampling rate represents 43% of the channel flow. Furthermore, the present work shows that together, a balanced SpaciMS configuration and numerical simulation provide accurate channel-averaged information of a monolithic catalyst under realistic operation conditions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Mitigating Injection‐Induced Seismicity Along Basement Faults by Extraction: Application to 2016–2018 Pohang Earthquakes

Abstract The risk of induced earthquake is considered as the major obstacle for sustainable subsurface energy activities. As a mitigation approach, mechanistic risk assessment can be essential to minimize the potential of seismic hazard. Coupled hydro‐mechanical modeling approach is integrated with geomechanical analysis to better assess the occurrence of seismicity induced by injection and/or extraction, which will provide a basis to update operational conditions (e.g., number and location of mitigating wells, rate and duration of operations) for mitigating earthquake nucleation. The Coulomb stability analysis and seismicity rate estimates from this generic study indicate that simultaneous extraction can relieve injection‐induced pore‐pressure buildup, but also transfer and accumulate elastic energy along the faults. Field‐scale simulation with variation in well design for the Pohang EGS site, South Korea, show that multiple wells aligned across a preexisting fault form gradients of pressure and stress fields normal to the fault, which can enhance the direct impact of diffusion process and poroelastic stressing on the fault stability perturbation. Our mechanistic study suggests multiphysics‐oriented mitigation strategies that consider (1) possible mechanical deformation, caused by hydro‐mechanical coupling effects, and (2) proper configuration of well operations based on site‐specific geological characteristics.

Chang, K. W.↗

DOE OSTI2017

Ice Caps and Ice Belts: The Effects of Obliquity on Ice−Albedo Feedback

Planetary obliquity determines the meridional distribution of the annual mean insolation. For obliquity exceeding 55°, the weakest insolation occurs at the equator. Stable partial snow and ice cover on such a planet would be in the form of a belt about the equator rather than polar caps. An analytical model of planetary climate is used to investigate the stability of ice caps and ice belts over the widest possible range of parameters. The model is a non-dimensional diffusive Energy Balance Model, representing insolation, heat transport, and ice−albedo feedback on a spherical planet. A complete analytical solution for any obliquity is given and validated against numerical solutions of a seasonal model in the “deep-water” regime of weak seasonal ice line migration. Multiple equilibria and unstable transitions between climate states (ice-free, Snowball, or ice cap/belt) are found over wide swaths of parameter space, including a “Large Ice-Belt Instability” and “Small Ice-Belt Instability” at high obliquity. The Snowball catastrophe is avoided at weak radiative forcing in two different scenarios: weak albedo feedback and inefficient heat transport (favoring stable partial ice cover), or efficient transport at high obliquity (favoring ice-free conditions). From speculative assumptions about distributions of planetary parameters, three-fourths to four-fifths of all planets with stable partial ice cover should be in the form of Earth-like polar caps.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2013

Magnetic reconnection in the presence of externally driven and self-generated turbulence

Magnetic reconnection is an important process that violates flux freezing and induces change of magnetic field topology in conducting fluids and, as a consequence, converts magnetic field energy into particle energy. It is thought to be operative in laboratory, heliophysical, and astrophysical plasmas. These environments exhibit wide variations in collisionality, ranging from collisionless in the Earth's magnetosphere to highly collisional in molecular clouds. A common feature among these plasmas is, however, the presence of turbulence. We review the present understanding of the effects of turbulence on the reconnection rate, discussing both how strong pre-existing turbulence modifies Sweet-Parker reconnection and how turbulence may develop as a result of reconnection itself. In steady state, reconnection rate is proportional to the aspect ratio of the diffusion region. Thus, two general MHD classes of models for fast reconnection have been proposed, differing on whether they keep the aspect ratio finite by increasing the width due to turbulent broadening or shortening the length of the diffusion layer due to plasmoid instability. One of the consequences of the plasmoid instability model is the possibility that the current sheet thins down to collisionless scales where kinetic effects become dominant. As a result, kinetic effects may be of importance for many astrophysical applications which were considered to be in the realm of MHD. Whether pre-existing turbulence can significantly modify the transition to the kinetic regime is not currently known. Although most studies of turbulent reconnection have been based on MHD, recent advances in kinetic simulations are enabling 3D studies of turbulence and reconnection in the collisionless regime. A summary of these recent works, highlighting similarities and differences with the MHD models of turbulent reconnection, as well as comparison with in situ observations in the magnetosphere and in the solar wind, are presented. The paper concludes with a list of important open questions and suggestions for future work.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2015

The ortho:para ratio of H{sub 3}{sup +} in laboratory and astrophysical plasmas

The discovery of H{sub 3}{sup +} in the diffuse interstellar medium has dramatically changed our view of the cosmic-ray ionization rate in diffuse molecular clouds. However, another surprise has been that the ortho:para ratio of H{sub 3}{sup +} in these clouds is inconsistent with the temperature derived from the excitation of H{sub 2}, the dominant species in these clouds. In an effort to understand this discrepancy, we have embarked on an experimental program to measure the nuclear spin dependence of the dissociative electron recombination rate of H{sub 3}{sup +} using the CRYRING and TSR ion storage rings. We have also performed the first measurements of the reaction H{sub 3}{sup +}+H{sub 2}→H{sub 2}+H{sub 3}{sup +} below room temperature. This reaction is likely the most common bimolecular reaction in the universe, and plays an important role in interconverting ortho- and para-H{sub 3}{sup +}. Finally, we have constructed a steady-state chemical model for diffuse clouds, which takes into account the spin-dependence of the formation of H{sub 3}{sup +}, its electron recombination, and its reaction with H{sub 2}. We find that the ortho:para ratio of H{sub 3}{sup +} in diffuse clouds is likely governed by a competition between dissociative recombination and thermalization by reactive collisions.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2018

Photothermal effects during nanodiamond synthesis from a carbon aerogel in a laser-heated diamond anvil cell

Nanodiamonds have emerged as promising materials for quantum computing, biolabeling, and sensing due to their ability to host color centers with remarkable photostability and long spin-coherence times at room temperature. Recently, a bottom-up, high-pressure, high-temperature (HPHT) approach was demonstrated for growing nanodiamonds with color centers from amorphous carbon precursors in a laser-heated diamond anvil cell (LH-DAC) that was supported by a near-hydrostatic noble gas pressure medium. However, a detailed understanding of the photothermal heating and its effect on diamond growth, including the phase conversion conditions and the temperature-dependence of color center formation, has not been reported. In this work, we measure blackbody radiation during LH-DAC synthesis of nanodiamond from carbon aerogel to examine these temperature-dependent effects. Blackbody temperature measurements suggest that nanodiamond growth can occur at 16.3 GPa and 1800 K. We use Mie theory and analytical heat transport to develop a predictive photothermal heating model. This model demonstrates that melting the noble gas pressure medium during laser heating decreases the local thermal conductivity to drive a high spatial resolution of phase conversion to diamond. In conclusion, we observe a temperature-dependent formation of nitrogen vacancy centers and interpret this phenomenon in the context of HPHT carbon vacancy diffusion.

36 MATERIALS SCIENCE↗

DOE OSTI2018

Experimental Poroviscoelasticity of Common Sedimentary Rocks

The success of geoenergy applications such as petroleum recovery or geological storage of CO 2 depends on properly addressing the physical coupling between the pore fluid diffusion and mechanical deformation of the subsurface rock. Constitutive models should include short-term hydromechanical interactions and long-term behavior and should incorporate the principles behind the mathematical models for poroelastic and poroviscoelastic responses. However, the viscous parameters in constitutive relationships still need to be validated and estimated. In this work, we experimentally quantify the time-dependent response of fluid-filled sedimentary rocks at room temperature and isotropic stress states. Drained, undrained, and unjacketed geomechanical tests are performed to measure the poroelastic parameters for Berea sandstone, Apulian limestone, clay-rich material, and Opalinus clay (shale). A poroviscous model parameter, the bulk viscosity, is included in the constitutive relationships. The bulk viscosity is estimated under constant isotropic stress conditions from time-dependent deformation of rock in the drained regime for timescales ~10 5 s and from observations of the pore pressure growth under undrained conditions at timescales of ~10 4 s. The bulk viscosity is on the order of 10 15 –10 16 Pa s for sandstone, limestone, and shale and ~10 13 Pa s for clay-rich material, and it decreases with an increase in pore pressure despite a corresponding decrease in the effective stress. In the long term, fluid pressure can asymptotically approach minimum principal stress, which in natural reservoirs may lead to liquefaction or rock embrittlement, causing slip instabilities and earthquakes and creating high-permeability channels in low-permeable rock.

58 GEOSCIENCES↗

DOE OSTI2016

Ni-base superalloy powder-processed porous layer for gas cooling in extreme environments

Extreme high temperature conditions demand novel solutions for hot gas filters and coolant access architectures, i.e., porous layers on exposed components. These high temperatures, for example in current turbine engines, are at or exceeding current material limits for high temperature oxidation/corrosion, creep resistance, and, even, melting temperature. Thus novel blade designs allowing greater heat removal are required to maintain airfoil temperatures below melting and/ or rapid creep deformation limits. Gas atomized Ni-base superalloy powders were partially sintered into porous layers to allow full-surface, transpirational cooling of the surface of airfoils. Furthermore, these powder-processed porous layers were fully characterized for surface, morphology, cross-sectional microstructure, and mechanical strength characteristics. A sintering model based on pure Ni surface diffusion correlated well with the experimental results and allowed reasonable control over the partial sintering process to obtain a specified level of porosity within the porous layer.

36 MATERIALS SCIENCE↗

DOE OSTI2024

An Engineering Approach for Weld Creep Lifetime Assessment Based on Local Property Measurement

The localized creep failure in the heat-affected zone (HAZ) of Grade 91 steel weldments has been identified as one of the most important factors causing significantly shortened service lifetime and structural integrity issues of welded components in advanced fossil and nuclear power plants. To conduct a reliable creep lifetime assessment, a new engineering assessment approach has been developed by incorporating the experimentally determined local properties of the heterogeneous HAZ. By creep testing a purposely simulated HAZ specimen with in situ digital image correlation (DIC) technique, the highly gradient creep properties across the HAZ of Grade 91 steel was quantitatively measured. A physical creep cavitation constitutive model was proposed to investigate the local creep deformation and damage accumulation within the heterogeneous HAZ, which takes into account the nucleation of creep cavities and their growth by both grain boundary diffusion and creep deformation. The relationship among the local material property, creep strain accumulation, and evolution characteristic of creep cavities was established. The approach was then utilized to investigate the creep response and subsequent life for an ex-service 9% Cr steel weldment by incorporating the effects of pre-existing damages which developed and accumulated during long-term services. The predicted results exhibited quantitative agreement with the DIC measurement in terms of both nominal/local creep deformation as well as the subsequent life under the test conditions at 650 and 80 MPa.

Zhang, Wei↗

DOE OSTI2014

The effect of drift on the evolution of the electron/positron spectra in an axisymmetric pulsar wind nebula

Charged particles propagating through a structured magnetic field are subject to drift motion. The primary aim of the present paper is therefore to investigate the effects of gradient, curvature, and neutral sheet drift on the evolution of the electron and positron spectra in a pulsar wind nebula, where the drift motion is a direct result of the magnetic field having an Archimedean spiral structure. In order to investigate the evolution of the spectra, the steady-state, axisymmetric Fokker-Planck transport equation is solved numerically using a finite-difference scheme. Apart from drift motion, the transport processes of convection and diffusion, along with the energy loss processes of adiabatic cooling and synchrotron radiation, are also included in the model. It is found that drift, particularly neutral sheet drift, can lead to a quantitative difference in the evolution of the electron and positron spectra. This difference may be of importance when interpreting the positron excess observed by PAMELA and AMS-02 near Earth.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2015

Tritium release from SS316 under vacuum condition

The plasma facing surface of the ITER vacuum vessel, partly made of low carbon austenitic stainless steel type 316L, will incorporate tritium during machine operation. In this paper the kinetics of tritium release from stainless steel type 316 into vacuum and into a noble gas stream are compared and modelled. Type 316 stainless steel specimens loaded with tritium either by exposure to 1.2 kPa HT at 573 K or submersion into liquid HTO at 298 K showed characteristic thin surface layers trapping tritium in concentrations far higher than those determined in the bulk. The evolution of the tritium depth profile in the bulk during heating under vacuum was non-discernible from that of tritium liberated into a stream of argon. Only the relative amount of the two released tritium-species, i.e. HT or HTO, was different. Temperature-dependent depth profiles could be predicted with a one-dimensional diffusion model. Diffusion coefficients derived from fitting of the tritium release into an evacuated vessel or a stream of argon were found to be (1.4 ± 1.0)*10{sup -7} and (1.3 ± 0.9)*10{sup -9} cm{sup 2}/s at 573 and 423 K, respectively. Polished surfaces on type SS316 stainless steel inhibit considerably the thermal release rate of tritium.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2014

Bottom-up derivation of conservative and dissipative interactions for coarse-grained molecular liquids with the conditional reversible work method

Molecular simulations of soft matter systems have been performed in recent years using a variety of systematically coarse-grained models. With these models, structural or thermodynamic properties can be quite accurately represented while the prediction of dynamic properties remains difficult, especially for multi-component systems. In this work, we use constraint molecular dynamics simulations for calculating dissipative pair forces which are used together with conditional reversible work (CRW) conservative forces in dissipative particle dynamics (DPD) simulations. The combined CRW-DPD approach aims to extend the representability of CRW models to dynamic properties and uses a bottom-up approach. Dissipative pair forces are derived from fluctuations of the direct atomistic forces between mapped groups. The conservative CRW potential is obtained from a similar series of constraint dynamics simulations and represents the reversible work performed to couple the direct atomistic interactions between the mapped atom groups. Neopentane, tetrachloromethane, cyclohexane, and n-hexane have been considered as model systems. These molecular liquids are simulated with atomistic molecular dynamics, coarse-grained molecular dynamics, and DPD. We find that the CRW-DPD models reproduce the liquid structure and diffusive dynamics of the liquid systems in reasonable agreement with the atomistic models when using single-site mapping schemes with beads containing five or six heavy atoms. For a two-site representation of n-hexane (3 carbons per bead), time scale separation can no longer be assumed and the DPD approach consequently fails to reproduce the atomistic dynamics.

2-2-DIMETHYLPROPANE↗

DOE OSTI2014

Magnetic coupling in the disks around young gas giant planets

We examine the conditions under which the disks of gas and dust orbiting young gas giant planets are sufficiently conducting to experience turbulence driven by the magneto-rotational instability. By modeling the ionization and conductivity in the disk around proto-Jupiter, we find that turbulence is possible if the X-rays emitted near the Sun reach the planet's vicinity and either (1) the gas surface densities are in the range of the minimum-mass models constructed by augmenting Jupiter's satellites to solar composition, while dust is depleted from the disk atmosphere, or (2) the surface densities are much less, and in the range of gas-starved models fed with material from the solar nebula, but not so low that ambipolar diffusion decouples the neutral gas from the plasma. The results lend support to both minimum-mass and gas-starved models of the protojovian disk. (1) The dusty minimum-mass models have internal conductivities low enough to prevent angular momentum transfer by magnetic forces, as required for the material to remain in place while the satellites form. (2) The gas-starved models have magnetically active surface layers and a decoupled interior 'dead zone'. Similar active layers in the solar nebula yield accretion stresses in the range assumed in constructing the circumjovian gas-starved models. Our results also point to aspects of both classes of models that can be further developed. Non-turbulent minimum-mass models will lose dust from their atmospheres by settling, enabling gas to accrete through a thin surface layer. For the gas-starved models it is crucial to learn whether enough stellar X-ray and ultraviolet photons reach the circumjovian disk. Additionally, the stress-to-pressure ratio ought to increase with distance from the planet, likely leading to episodic accretion outbursts.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2019

Characterizing the impact of particle behavior at fracture intersections in three-dimensional discrete fracture networks

We characterize the influence of different intersection mixing rules for particle tracking simulations on transport properties through three-dimensional discrete fracture networks. It is too computationally burdensome to explicitly resolve all fluid dynamics within a large three-dimensional fracture network. In discrete fracture network (DFN) models, mass transport at fracture intersections is modeled as a subgrid scale process based on a local Péclet number. The two most common mass transfer mixing rules are (1) complete mixing, where diffusion dominates mass transfer, and (2) streamline routing, where mass follows pathlines through an intersection. Although it is accepted that mixing rules impact local mass transfer through single intersections, the effect of the mixing rule on transport at the fracture network scale is still unresolved. Through the use of explicit particle tracking simulations, we study transport through a quasi-two-dimensional lattice network and a three-dimensional network whose fracture radii follow a truncated power-law distribution. We find that the impact of the mixing rule is a function of the initial particle injection condition, the heterogeneity of the velocity field, and the geometry of the network. Furthermore, our particle tracking simulations show that the mixing rule can particularly impact concentrations on secondary flow pathways. As a result, we relate these local differences in concentration to reactive transport and show that streamline routing increases the average mixing rate in DFN simulations.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2021

A Study on Computational Cost Reduction of Simulations of Phase-Change Material (PCM) Embedded Heat Exchangers

Thermal storage can be implemented using Phase-Change Materials (PCM), which absorb significant latent heat with a relatively small temperature change. PCM phase-change processes are transient and are driven by thermal diffusion and natural convection – the latter, especially for melting process. Modeling and simulation of PCM heat exchangers (HX’s) is typically computationally intensive due to the relatively complex time-dependent physics. Most of the PCM modeling work in the literature uses high-order modeling tools such as Computational Fluid Dynamics (CFD) and Lattice-Boltzmann Method (LBM). For design purposes, the existing PCM modeling approaches are not practical, limiting researchers in their ability to investigate new ideas and different PCM’s with faster turnarounds. This paper presents a study investigating the reduction of computational cost of PCM embedded HX’s CFD models by evaluating the feasibility of spatial reduction without losing accuracy. The analysis consists of comparing full and partial domain under full melting conditions. The subject of this study is a single straight tube with circular transverse fins in the vertical orientation, using PCM’s with 35oC nominal melting temperature. Different tube and fin dimensions are investigated. Results indicate that the reduced domain reproduces - in half the run time - the same behavior as the full domain since the buoyancy effects are localized and patterned. The outputs from the partial domain simulation were used to build a non-general correlation for the PCM heat transfer characteristics and demonstrated how it can be implemented in a Finite Control Volume Reduced Order Model (ROM). The ROM can accurately reproduce the CFD simulations at 4 to 5 orders of magnitude faster.

25 ENERGY STORAGE↗