Evaluations on the thermal properties of Cs-B-O compounds using density functional theory and phonon vibration calculations

Suzuki, Chikashi 

Boron (B) can chemically react with cesium (Cs) to form Cs-B-O compounds and affect the chemical behavior of Cs during severe accidents. The author evaluated the thermal properties of solid Cs-B-O compounds using density functional theory and phonon vibration calculations with CsO and BO as solid reference materials. These evaluations indicate that the calculated thermal properties are in good agreement with the reported ones. The author calculated the reaction enthalpy and Gibbs free energy values of solid CsBO from CsO and BO to obtain fundamental data in solid systems. The deviations between the calculation and the reported data in this study are comparable with those in the previous study. The author estimated the Gibbs free energy values of the CsBO reaction from CsBO and boric acid. The differences between these estimations and those in the recent investigation are within the error of the reaction energies in the experiments.