Thermal conductivity of uranium dioxide by nonequilibrium molecular dynamics simulation

The thermal conductivity of UO2 pellet, which is used as nuclear fuel, was calculated using the nonequilibriumclassical molecular dynamics method by Evans and Morriss. The result of calculation from 300–3000K obtained presents the same tendency as experiments below 2400 K. Above 2400 K, a different tendency wasobserved in which the electron conduction was not negligible. The thermal conductivity using the nonequilibriummolecular dynamics method was calculated with about 1/10 number of simulation steps compared withthe equilibrium molecular dynamics simulation. It was found that the nonequilibrium molecular dynamicssimulation is quite effective