First results on oxygen self-diffusion in α-Pu2O3 investigated by molecular dynamics

The oxygen self-diffusion of α-Pu2O3 has been investigated by molecular dynamics method. The empirical potential of α-Pu2O3 has been fitted. Based on this new potential, the calculation results, such as cell parameters, bulk modulus and dielectric constants, are well consistent with experimental data and previous reports. In this study, we systematically calculated the oxygen self-diffusion coefficients of α-Pu2O3 in the temperature range of 750–2100 K and the activation energy of α-Pu2O3 was obtained from these calculations.