Molecular Dynamics Studies of Anisotropy in Grain Boundary Energy and Mobility in UO₂
French, Jarin C.
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Nuclear energy is a proven large-scale, emission-free, around-the-clock energy source. As part of improving the nuclear energy efficiency and safety, a significant amount of effort is being expended to understand how the microstructural evolution of nuclear fuels affects the overall fuel performance. Grain growth is an important aspect of microstructural evolution in nuclear fuels because grain size can affect many fuel performance properties. In this work, the anisotropy of grain boundary energy and mobility, which are two important properties for grain growth, is examined for the light water reactor fuel uranium dioxide (UO₂) by molecular dynamics simulations. The dependence of these properties on both misorientation angle and rotation axis is studied. The anisotropy in grain boundary energy is found to be insignificant in UO₂. However, grain boundary mobility shows significant anisotropy. For both 20º and 45º misorientation angles, the anisotropy in grain boundary mobility follows a trend of M₁₁₁>M₁₀₀>M₁₁₀, consistent with previous experimental results of face-centered-cubic metals. Evidences of grain rotation during grain growth are presented. The rotation behavior is found to be very complex: counterclockwise, clockwise, and no rotation are all observed.
General Audience Abstract
Energy needs in the world increase year after year. As part of the effort to address these increasing needs, an increasing effort is needed to study each aspect of energy generation. For energy generated via nuclear fission, i.e., nuclear energy, many things need to be understood to gain maximum efficiency with maximum safety. At the core of a nuclear reactor, transport of energy generated by nuclear fission is heavily dependent on the microscopic structure (microstructure) of the materials being used as fuel. Thus, this work examines the microstructure of the most common nuclear fuel, uranium dioxide (UO₂). The microstructure changes based on at least two properties: grain boundary energy, and grain boundary mobility. This work examines how these properties change based on the orientation of individual crystallites within the polycrystalline material. An additional aspect of microstructural evolution, namely grain rotation, is briefly discussed.
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