Phase equilibrium of PuO2-x - Pu2O3 based on first-principles calculations and configurational entropy change

Satoshi Minamoto, Masato Kato, Kenji Konashi

研究成果: Article査読

3 被引用数 (Scopus)


Combination of an oxygen vacancy formation energy calculated using first-principles approach and the configurational entropy change treated within the framework of statistical mechanics gives an expression of the Gibbs free energy at large deviation from stoichiometry of plutonium oxide PuO2. An oxygen vacancy formation energy 4.20 eV derived from our previously first-principles calculation was used to evaluate the Gibbs free energy change due to oxygen vacancies in the crystal. The oxygen partial pressures then can be evaluated from the change of the free energy with two fitting parameters (a vacancy-vacancy interaction energy and vibration entropy change due to induced vacancies). Derived thermodynamic expression for the free energy based on the SGTE thermodynamic data for the stoichiometric PuO2 and the Pu 2O3 compounds was further incorporated into the CALPHAD modeling, then phase equilibrium between the stoichiometric Pu2O 3 and non-stoichiometric PuO2-x were reproduced.

ジャーナルJournal of Nuclear Materials
出版ステータスPublished - 2011 5 31

ASJC Scopus subject areas

  • 核物理学および高エネルギー物理学
  • 材料科学(全般)
  • 原子力エネルギーおよび原子力工学


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