A molecular dynamics study of the behavior of Xe in U3Si2

Abstract Uranium-silicide (U-Si) fuels are being pursued as a possible accident tolerant fuel (ATF). This uranium alloy fuel benefits from higher thermal conductivity and higher fissile density compared to uranium dioxide (UO2). The role of fission gas swelling on the operational performance of U-Si fuels remains an open question, however, fission gas swelling is a critical phenomenon in UO2, U-Zr and U-Mo nuclear fuels. Given the lack of experimental data, in order to study the fundamentals of bubble formation and evolution in U-Si, it is critical that there be an atomistic description of Xe within the U-Si system. In this work, a recently developed U-Si MEAM interatomic potential is leveraged to generate a description of the U-Si-Xe system fit to density functional theory data. The point defect energies of Xe in U3Si2 are determined, in addition to the point defect segregation energy for Xe with respect to two grain boundary orientations. Finally, the properties of small Xe bubbles are analyzed and an equation of state is developed.