Equilibrium and nonequilibrium molecular dynamics simulations of heat conduction in uranium oxide and mixed uranium–plutonium oxide

The thermal conductivity of nuclear fuels such as UO2+x and (U,Pu)O2−x has been calculated by the molecular dynamics (MD) simulation in terms of oxygen stoichiometric parameter x, temperature and Pu content. In the present study, the MD calculations were carried out in both equilibrium (EMD) and nonequilibrium (NEMD) systems. In the EMD simulation, the thermal conductivity was defined as the time-integral of the correlation function of heat fluxes according to the Green–Kubo relationship. Meanwhile, in the homogeneous NEMD, it was given by the ratio of the time-averaged heat flux to the perturbed external force subjected to each particle in the simulated cell. NEMD, as compared with EMD, gave somewhat precise results efficiently. Furthermore, both MD calculations showed that the thermal conductivity of these oxide fuels decreased with increase of temperature and defects, i.e. excess oxygen or vacancy, and was rather insensitive to Pu content for the stoichiometric fuel.