[3E10-12] FP挙動2

[3E11] Comparative study of Cs silicates properties between DFT calculation and experimental data

*Faoulat Miradji¹, Eriko Suzuki¹, Shunichiro Nishioka¹, Chikashi Suzuki¹, Kunihisa Nakajima¹, Thi-Mai-Dung Do², Masahiko Osaka¹, Yuji Ohishi³, Hiroaki Muta³ (1. JAEA, 2. Nagaoka Univ., 3. Osaka Univ.)

キーワード：Cesium, silicates, chemisorption, Thermodynamic, DFT, LWR

The structural and thermodynamic properties of potential formed Cs chemisorbed species were evaluated theoretically and compared with available experimental data in order to reduce the uncertainties in Cs-(Fe)-Si-O thermodynamic database. The DFT predicted values allowed to reduce drastically the uncertainties on Cs₂Si₂O₅ substance and agreed in overall for other ones.