[SS] S2 Materials Science of Advanced Energy Storage Devices

1:30 PM - 2:10 PM JST(4:30 AM - 5:10 AM UTC)

[S2.19] [Keynote Lecture] Theoretical study on ionic conduction mechanism in fluoride solid electrolytes

○Akihide Kuwabara¹, Takafumi Ogawa¹, Hiroki Moriwake¹, Yuichi Ikuhara^2,1 (1. Japan Fine Cermaics Center, 2. The University of Tokyo)

Keywords:

fluoride-ion battery,first-principles calculation,machine-learning force field,ionic conduction,point defect

CaF2 and BaF2 have the same fluorite structure, yet their solid solutions show much higher fluoride-ion conductivity. First-principles calculations on Ba0.5Ca0.5F2 revealed that diffusion barriers change little, while point-defect formation energies decrease significantly, enhancing conductivity.