Publications

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A C++ library (called Eshelby) was implemented in fiscal year 2015 based upon the formulas documented in this report. The library implements a generalized version of Eshelby's inclusion problem. The library was written as a set of functions which can be called from another program; the principle intended use cases are kinetic models of precipitate formation in zirconium claddings where use of the Eshelby library provides needed elastic energy density calculations, as well as calculations of stress and strain in and around precipitates; it is intended that the library will be made open source. For isotropic inclusions in the form of oblate and prolate ellipsoids, the Eshelby library can be used for nearly any relevant/appropriate shape parameters to calculate strains, stresses and energy density at interior and exterior points. The Eshelby library uses a combination of analytical formulas and numerical routines making it very extensible. For example, the library can can easily be extended to include inclusions such as spheres since analytical expressions exist for the required elliptic integrals; similarly, general ellipsoids do not have analytical results for the required elliptic integrals but those integrals can be numerically evaluated and thus fit naturally into the Eshelby library. This report documents all formulas implemented in the Eshelby library and presents some demonstration calculations relevant to the intended application.

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In this report, we present a thermodynamic-­based model of hydride precipitation in Zr-based claddings. The model considers the state of the cladding immediately following drying, after removal from cooling-pools, and presents the evolution of precipitate formation upon cooling as follows: The pilgering process used to form Zr-based cladding imparts strong crystallographic and grain shape texture, with the basal plane of the hexagonal α-Zr grains being strongly aligned in the rolling-­direction and the grains are elongated with grain size being approximately twice as long parallel to the rolling direction, which is also the long axis of the tubular cladding, as it is in the orthogonal directions.

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The elastic properties and mechanical stability of zirconium alloys and zirconium hydrides have been investigated within the framework of density functional perturbation theory. Results show that the lowest-energy cubic Pn3m polymorph of δ-ZrH1.5 does not satisfy all the Born requirements for mechanical stability, unlike its nearly degenerate tetragonal P42/mcm polymorph. Elastic moduli predicted with the Voigt-Reuss-Hill approximations suggest that mechanical stability of α-Zr, Zr-alloy and Zr-hydride polycrystalline aggregates is limited by the shear modulus. According to both Pugh's and Poisson's ratios, α-Zr, Zr-alloy and Zr-hydride polycrystalline aggregates can be considered ductile. The Debye temperatures predicted for γ-ZrH, δ-ZrH1.5 and ε-ZrH2 are D = 299.7, 415.6 and 356.9 K, respectively, while D = 273.6, 284.2, 264.1 and 257.1 K for the α-Zr, Zry-4, ZIRLO and M5 matrices, i.e. suggesting that Zry-4 possesses the highest micro-hardness among Zr matrices.

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In this study, we introduce a simplification to the previously demonstrated hybrid Potts–phase field (hPPF), which relates interfacial energies to microstructural sharp interfaces. The model defines interfacial energy by a Potts-like discrete interface approach of counting unlike neighbors, which we use to compute local curvature. The model is compared to the hPPF by studying interfacial characteristics and grain growth behavior. The models give virtually identical results, while the new model allows the simulator more direct control of interfacial energy.

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This report documents the development, demonstration and validation of a mesoscale, microstructural evolution model for simulation of zirconium hydride {delta}-ZrH{sub 1.5} precipitation in the cladding of used nuclear fuels that may occur during long-term dry storage. While the Zr-based claddings are manufactured free of any hydrogen, they absorb hydrogen during service, in the reactor by a process commonly termed ‘hydrogen pick-up’. The precipitation and growth of zirconium hydrides during dry storage is one of the most likely fuel rod integrity failure mechanisms either by embrittlement or delayed hydride cracking of the cladding. While the phenomenon is well documented and identified as a potential key failure mechanism during long-term dry storage (NUREG/CR-7116), the ability to actually predict the formation of hydrides is poor. The model being documented in this work is a computational capability for the prediction of hydride formation in different claddings of used nuclear fuels. This work supports the Used Fuel Disposition Research and Development Campaign in assessing the structural engineering performance of the cladding during and after long-term dry storage. This document demonstrates a basic hydride precipitation model that is built on a recently developed hybrid Potts-phase field model that combines elements of Potts-Monte Carlo and the phase-field models. The model capabilities are demonstrated along with the incorporation of the starting microstructure, thermodynamics of the Zr-H system and the hydride formation mechanism.

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A hybrid Potts-phase field model to simulate hydride nucleation and growth in Zr-claddings is presented. It simulates nucleation of hydrides at grain boundaries and their subsequent growth by diffusion of hydrogen to precipitates. The model is demonstrated by simulating hydride precipitation in two different cladding of identical composition, but different grain structures. The claddings are supersaturated with hydrogen as would be expected after drying at the beginning of dry storage. The resulting hydrides have distinct morphologies with implications for the mechanical behavior and fracture strength of the claddings after dry storage.

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