A First-principles study on thermal conductivity of actinide dioxides

Nakamura, Hiroki  ; Machida, Masahiko  

Actinide dioxides, such as UO and PuO, are the main components of nuclear fuel. However, the determination of their properties through experiments is not easy owing to limitations associated with their handling. In such cases, numerical simulations are effective for the evaluation of the properties of actinide dioxides. So far, we have evaluated thermal properties of actinide dioxides based on the ground-state calculation using first-principles density functional theory (DFT) and successfully reproduced the observed quantities such as heat capacity. In this paper, we apply this calculation method to thermal-conductivity estimation. The calculated thermal conductivities agree well with measurements between room temperature and 1800 K. In conclusion, our calculation method is available to evaluate thermal conductivity of actinide dioxides and can contribute the development of nuclear fuels.