Calculations of thermodynamic properties of PuO by the first-principles and lattice vibration

Minamoto, Satoshi*; Kato, Masato   ; Konashi, Kenji*; Kawazoe, Yoshiyuki*

Plutonium dioxide (PuO) is the key compounds which will take effect the thermal properties for MOX fuels. But due to the lack of experimental data on plutonium dioxide, computational thermodynamics data were not established. In recently, the coupling of first-principle calculation and lattice dynamics theory, computational thermodynamics data could be obtained numerically. We applied first principle plane-wave calculation and lattice dynamics theory to estimate thermal properties of plutonium oxide for perfect crystal. Total energy calculation for perfect crystal reproduced experimental lattice parameter well. And after phonon dispersion calculation for plutonium dioxide, contribution of lattice vibration to thermal properties was investigated.