Evaluation of thermal properties of PuO2 and α-Pu2O3 by atomic simulation

Some important thermal properties of both PuO2 and α-Pu2O3 have been investigated by atomic simulation between 298 K and 1500 K using BMH empirical potential and shell potential, including thermal expansion coefficient, entropy, heat capacity and enthalpy. The BMH empirical potential of Pu–O bond in α-Pu2O3 was fitted by GULP program. The calculated values are in good agreement with the experimental data for PuO2, shows that the parameters we selected are appropriate. But especially for α-Pu2O3, these thermal properties were too difficult to be truly measured in experiments because of its radio-toxicity and the high chemical activity. So we could not evaluate our calculated results accurately.

► The BMH empirical potential parameters of Pu–O bond in α-Pu2O3 were fitted by GULP program. ► The thermal properties of α-Pu2O3 were firstly reported. ► The calculated thermal properties are in good agreement with the experimental data for PuO2. ► The BMH empirical potential parameters of PuO2 can be used to evaluate other properties for PuO2.