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  1. Analysis of FeCrAl cladding and UO 2 fuel including discrete and smeared cracks, and fuel relocation

    As UO 2 fuel heats during the rise to operating power in an LWR, the fuel pellets begin to fracture due to thermal stresses arising due to the temperature profile radially across the fuel. As the fuel fractures, it expands diametrically, reducing the fuel cladding gap and improving the heat transfer characteristics of the fuel. By increasing the effective fuel diameter, gap closure is expected to occur much sooner and greater stresses are expected to form in cladding.
  2. Atomistic model of xenon gas bubble re-solution rate due to thermal spike in uranium oxide

    Atomistic simulations are performed to study the response of Xe gas bubbles in UO 2 to ionizing fission products through the thermal spike approximation. A portion of the total electronic stopping power (S e) is taken as the thermal spike energy through a ratio variable ζ. The thermal spike energy causes extreme melting within the fission track cylindrical region. Molecular dynamics is employed to quantify the probability of a Xe gas atom to be re-solved (re-dissolved) back into the UO 2 matrix. Subsequently, a re-solution model is developed and parametrized as a function of bubble radius (R), off-centered distance (r),more » and thermal spike energy (ζS e). The off-centered distance measures the shift of the thermal spike axis from the bubble center. To evaluate the re-solution model, independent fission product yield of U-235 fission due to thermal neutrons (0.0253 eV), taken from the JEFF-3.3 database, is used. The kinetic energy of the fission products is taken from the EXFOR database. Subsequently, the decay of Se over distance for each fission product is simulated. Finally, the evaluated re-solution rate (re-solution probability per second) is presented as a function of bubble radius for a range of ζ.« less
  3. Thermal conductivity of tungsten: Effects of plasma-related structural defects from molecular-dynamics simulations

    We report results on the lattice thermal conductivities of tungsten single crystals containing nanoscale-sized pores or voids and helium (He) nanobubbles as a function of void/bubble size and gas pressure in the He bubbles based on molecular-dynamics simulations. For reference, we calculated lattice thermal conductivities of perfect tungsten single crystals along different crystallographic directions at room temperature and found them to be about 10% of the overall thermal conductivity of tungsten with a weak dependence on the heat flux direction. The presence of nanoscale voids in the crystal causes a significant reduction in its lattice thermal conductivity, which decreases withmore » increasing void size. Filling the voids with He to form He nanobubbles and increasing the bubble pressure leads to further significant reduction of the tungsten lattice thermal conductivity, down to ~20% of that of the perfect crystal. The anisotropy in heat conduction remains weak for tungsten single crystals containing nanoscale-sized voids and He nanobubbles throughout the pressure range examined. Analysis of the pressure and atomic displacement fields in the crystalline region that surrounds the He nanobubbles reveals that the significant reduction of tungsten lattice thermal conductivity in this region is due to phonon scattering from the nanobubbles, as well as lattice deformation around the nanobubbles and formation of lattice imperfections at higher bubble pressure.« less
  4. Modeling microstructural evolution in irradiated materials with cluster dynamics methods: A review

    As both the design of material systems for nuclear energy applications and the number of reactor designs being proposed increase the need for material models predicting the evolution of microstructures as a function of chemistry, texture, grain size, precipitate content, etc., and irradiation conditions is steadily increasing. Here, this manuscript aims at presenting a review of the different cluster dynamics modeling schemes that have emerged worldwide over the past decade(s). Additionally, the manuscript also critically discusses limitations in existing approaches and identifies potential routes for future developments.
  5. Grouping techniques for large-scale cluster dynamics simulations of reaction diffusion processes

  6. High Fidelity Ion Beam Simulation of High Dose Neutron Irradiation

    The objective of this proposal is to demonstrate the capability to predict the evolution of microstructure and properties of structural materials in-reactor and at high doses, using ion irradiation as a surrogate for reactor irradiations. “Properties” includes both physical properties (irradiated microstructure) and the mechanical properties of the material. Demonstration of the capability to predict properties has two components. One is ion irradiation of a set of alloys to yield an irradiated microstructure and corresponding mechanical behavior that are substantially the same as results from neutron exposure in the appropriate reactor environment. Second is the capability to predict the irradiatedmore » microstructure and corresponding mechanical behavior on the basis of improved models, validated against both ion and reactor irradiations and verified against ion irradiations. Taken together, achievement of these objectives will yield an enhanced capability for simulating the behavior of materials in reactor irradiations.« less
  7. Development of Multiscale Materials Modeling Techniques and Coarse- Graining Strategies for Predicting Materials Degradation in Extreme Irradiation Environments

    Exposure of metallic structural materials to irradiation environments results in significant microstructural evolution, property changes and performance degradation, which limits the extended operation of current generation light water reactors and restricts the design of advanced fission and fusion reactors [1-8]. This effect of irradiation on materials microstructure and properties is a classic example of an inherently multiscale phenomenon, as schematically illustrated in Figure 1a. Pertinent processes range from the atomic nucleus to structural component length scales, spanning more than 15 orders of magnitude. Time scales bridge more than 22 orders of magnitude, with the shortest being less than a femtosecondmore » [1,8]. Further, the mix of radiation-induced features formed and the corresponding property degradation depend on a wide range of material and irradiation variables. This emphasizes the importance of closely integrating models with high-resolution experimental characterization of the evolving radiation- damaged microstructure, including measurements performed in-situ during irradiation. In this article, we review some recent successes through the use of closely coordinated modeling and experimental studies of the defect cluster evolution in irradiated body-centered cubic materials, followed by a discussion of outstanding challenges still to be addressed, which are necessary for the development of comprehensive models of radiation effects in structural materials.« less
  8. OBJECT KINETIC MONTE CARLO SIMULATIONS OF RADIATION DAMAGE ACCUMULATION IN TUNGSTEN

    The objective of this work is to understand the accumulation of radiation damage created by primary knock-on atoms (PKAs) of various energies, at 300 K and for a dose rate of 10-4 dpa/s in bulk tungsten using the object kinetic Monte Carlo (OKMC) method.
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