Molecular dynamics investigation of grain boundaries and surfaces in U3Si2

Uranium-silicide (U-Si) fuels are being pursued as a possible accident tolerant fuel (ATF). This uranium alloy benefits from higher thermal conductivity and higher fissile density compared to uranium dioxide (UO2). In order to perform engineering scale nuclear fuel performance simulations, the material properties of the fuel must be known. Currently, the experimental data available for U-Si fuels is rather limited. Thus, multi-scale modeling efforts are underway to address this gap in knowledge. Interfaces play a critical role in the microstructural evolution of nuclear fuel under irradiation, acting both as sinks for point defects and as preferential nucleation sites for fission gas bubbles. In this study, a semiempirical modified Embedded-Atom Method (REAM) potential is utilized to investigate grain boundaries and free surfaces in U3Si2. The interfacial energy as a function of temperature is investigated for ten symmetric tilt grain boundaries, eight unique free surfaces and voids of radius up to 35 angstrom. The point defect segregation energy for both U and Si interstitials and vacancies is also determined for two grain boundary orientations. Finally, the entropy change and free energy change for grain boundaries is calculated as a function of temperature. This is the first study into grain boundary properties of U-Si nuclear fuel. Published by Elsevier B.V.