Molecular dynamics studies of grain boundary mobility and anisotropy in BCC ? -uranium

J French and XM Bai, JOURNAL OF NUCLEAR MATERIALS, 565, 153744 (2022).

DOI: 10.1016/j.jnucmat.2022.153744

Grain morphologies such as grain size and aspect ratio in uranium-based metallic fuels are important microstructural features that can impact various fuel performance properties such as fission-gas-induced swelling, thermal transport, high burnup structure formation, and radiation resistance. Accurate prediction of the fuel grain morphologies requires knowledge of critical grain growth parameters such as grain boundary (GB) mobility and anisotropy. In this work, molecular dynamics (MD) simulations were performed to study the GB mobility and its anisotropy in pure body-centered-cubic (BCC) gamma uranium. Nine GBs with different combinations of misorientation angles (20 degrees, 30 degrees, 45 degrees) and rotation axes ( < 100 > , < 110 > , < 111 > ), as well as an additional < 111 > 38.2 degrees GB were studied using three interatomic potentials. It is found that the GB mobility anisotropy has complex trends, depending on both rotation axis and misorientation. However, in general the < 110 > rotation axis has the fastest GB mobility at the same misorientation. The results of this work can be used as not only a baseline for future studies of GB mobility in uranium-based alloys such as uranium-molybdenum (U-Mo) fuels, but also input for mesoscale modeling of grain growth in uranium-based alloys.

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