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

分子動力学法によるUO$$_{2}$$の熱物性

内田 哲平; 砂押 剛雄*; 加藤 正人; 小無 健司*

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

UO$$_{2}$$のポテンシャル関数を作成して、分子動力学法を用いてUO$$_{2}$$の熱膨張,比熱及び熱伝導率の評価を行った。熱膨張率に関しては熱膨張測定試験を行い、MD法と比較を行った結果、よく一致していた。比熱,熱伝導率はSchottky欠陥を導入することで文献値とよく一致した。特に熱伝導率は低温側でSchottky欠陥の影響を受け、欠陥濃度の増加に従って低下した。これは欠陥構造がフォノン振動を散乱しているためであると考えられる。今回作成したUO$$_{2}$$のポテンシャル関数は十分評価できるものであると考えられる。

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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