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Calculations of thermodynamic properties of PuO$$_{2}$$ by the first-principles and lattice vibration

第一原理計算によるPuO$$_{2}$$の熱力学的物性データの計算

源 聡*; 加藤 正人; 小無 健司*; 川添 良幸*

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

アクチニド酸化物の物性データは取扱いが困難なことから、わずかしか報告がない。アクチニド化合物について計算科学を適用し、物性データを予測することができれば、アクチニド科学の理解が深まり、新たな燃料開発の展開が期待できる。本報告は、第一原理計算及び分子動力学計算を用いてPuO$$_{2}$$の電子状態,フォノン分散を計算した。その結果、第一原理分動力学計算を行い、格子定数,弾性定数,熱膨張率,比熱などの物性データを得ることができた。

Plutonium dioxide (PuO$$_{2}$$) 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.

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パーセンタイル:10.47

分野:Materials Science, Multidisciplinary

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