Thermal conductivity of uranium dioxide by nonequilibrium molecular dynamics simulation

Abstract

The thermal conductivity of ${\mathrm{UO}}_{2}$ pellet, which is used as nuclear fuel, was calculated using the nonequilibrium classical molecular dynamics method by Evans and Morriss. The result of calculation from 300--3000 K obtained presents the same tendency as experiments below 2400 K. Above 2400 K, a different tendency was observed in which the electron conduction was not negligible. The thermal conductivity using the nonequilibrium molecular dynamics method was calculated with about 1/10 number of simulation steps compared with the equilibrium molecular dynamics simulation. It was found that the nonequilibrium molecular dynamics simulation is quite effective.