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Lattice dynamics and molecular dynamics studies of the oxides UO2 and Li2O intheir normal as well as superionic phase are reported. Lattice dynamicscalculations have been carried out using a shell model in the quasiharmonicapproximation. The calculated elastic constants, phonon frequencies andspecific heat are in good agreement with reported experimental data, which helpvalidate the interatomic potentials required for undertaking molecular dynamicssimulations. The calculated free energies reveal high pressure fluorite tocottunite phase transitions at 70 GPa for UO2 and anti-fluorite toanti-cotunnite phase transformation at 25 GPa for Li2O, in agreement withreported experiments. Molecular dynamics studies shed important insights intothe mechanisms of diffusion and superionic behavior at high temperatures. Thecalculated superionic transition temperature of Li2O is 1000 K, while that ofUO2 is 2300 K.

Fast ion diffusion, superionic conductivity and phase transitions of the nuclear materials UO2 and Li2O