[3E10-12] FP Behavior 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.)

Keywords: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.