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Report No.

Thermal properties of UO$$_{2}$$ by molecular dynamics simulation

Uchida, Teppei; Sunaoshi, Takeo*; Kato, Masato  ; Konashi, Kenji*

Interatomic potential function of UO$$_{2}$$ was determined and thermal expansion, specific heat and thermal conductivity were evaluated by molecular dynamics (MD) simulation. For thermal expansion, a dilatometry was conducted and a measurement result was compared with a result of MD simulation. Thermal expansion value was in good agreement with MD simulation. Specific heat and thermal conductivity was also in good agreement with literature data when the supercell contained Schottky defects. Thermal conductivity, especially, was affected at low temperature range and decreased with increasing Schottky defect concentration. It was considered that vacancies scattered phonon vibrations. The interatomic potential function of UO$$_{2}$$ was considered usable.



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