Thermal behavior analysis of monolayer and bulk UAI3 at room temperature

Abstract

UAl3 has been widely used as a target material for the production of 99Mo. To safely produce radioactive isotopes from UAl3, it is crucial to understand and predict the thermal behavior of UAl3. Directly measuring the thermal properties of UAl3 due to the radiation generated in nuclear fuel material is challenging. As an alternative, using the molecular dynamics (MD) simulator LAMMPS, the thermal conductivities of monolayer and bulk UAl3 are predicted. In this study, it is primarily observed that the absence of the third-order anharmonic constant along the z-axis contributes to a higher thermal conductivity of monolayer UAl3 compared to bulk UAl3. Furthermore, the calculated thermal conductivity of bulk UAl3 falls within the range of the measured values in the literature.