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- W2085818084 abstract "A combination of a first-principles calculation, lattice dynamics and CALPHAD (CALculation of PHAse Diagrams) modeling is proven as a powerful tool so as to evaluate the Gibbs free energy and a phase equilibrium between compounds including large amount of vacancies. In this work, non-stoichiometric PuO2−x (dioxide) and Pu2O3 (sesquioxide) has been studied. An electron cohesive energy was evaluated from a first-principles calculations to estimate total energy of the compounds and a vacancy formation energy, and the theory of statistical mechanics was applied to evaluate enthalpy/entropy change due to oxygen vacancies for the non-stoichiometry of the PuO2 (i.e. PuO2−x). Then a vacancy-vacancy interaction energy was determined by fitting to the experimental data of a quantity of non-stoichiometry of the PuO2 compounds as a function of oxygen potentials at large deviation from stoichiometry. The resulting Gibbs free energy yields phase boundary between the phases with good agreement with to the experimental data." @default.
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- W2085818084 date "2010-03-01" @default.
- W2085818084 modified "2023-09-27" @default.
- W2085818084 title "Study of phase equilibrium of Pu2O3-PuO2system by the first-principles calculation and CALPHAD approach" @default.
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- W2085818084 doi "https://doi.org/10.1088/1757-899x/9/1/012035" @default.
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