[17a-S2_204-1~13] 23.1 Joint Session N "Informatics"

11:15 AM - 11:30 AM JST(2:15 AM - 2:30 AM UTC)

[17a-S2_204-9] Assessing the predictability of proton diffusion pathways from electrostatic potential

〇(M1)Shogo Fukazawa^1,2, Shin Kiyohara², Yu Kumagai^2,3 (1.Tohoku Univ., 2.IMR, 3.OAS)

Keywords:

First-principles calculations,Proton conductor

Although the combination of first-principles calculations and the Nudged Elastic Band (NEB) method is effective for theoretically evaluating proton diffusion in oxides, it is computationally expensive because it requires verifying all possible diffusion pathways. Therefore, in this study, we investigated a rapid screening method for proton diffusion pathways by focusing on the electrostatic potential (EP) of the perfect crystal. The results suggest that proton diffusion pathways around oxygen atoms coincide with the paths of minimum variation in the electrostatic potential.