[S1] S1 New Materials Science on Nanoscale Structures and Functions at Crystal Interface II

11:10 AM - 11:30 AM JST(2:10 AM - 2:30 AM UTC)

[S1.4] Construction of a Physics-Descriptor-Based Predictive Model
for Proton Conductivity in Oxides

○Shogo Fukazawa^1,2, Shin Kiyohara², Yu Kumagai² (1. Department of Materials Processing, Graduate School of Engineering, Tohoku University, 2. , Tohoku University, Institute for Materials Research, Tohoku University)

Keywords:

proton-conducting ceramics,first-principles calculations

We developed a low-cost method to evaluate proton diffusion in oxides using the electrostatic potential and force constants of perfect crystals. For BaZrO₃, the predicted diffusion pathway agreed with that obtained by NEB calculations. The proposed method was applied to screen about 2,000 oxides.