[9a-N304-1~11] 18.1 Materials Informatics

9:45 AM - 10:00 AM JST(12:45 AM - 1:00 AM UTC)Presentation by Applicant for JSAP Young Scientists Presentation Award

[9a-N304-4] Local Structure Prediction and Charge–Discharge Stability Analysis of Fluoride-Ion Cathode Material SrFeO₂F_x

〇(M1)Subaru Shibusawa¹, Alex Kutana¹, Ryoji Asahi¹ (1.Nagoya Univ.)

Keywords:

fluoride ion,Solid-state battery,Machine Learning Potential

SrFeO₂F_x enables topotactic F^- ion insertion and extraction and has attracted attention as a cathode material for all-solid-state fluoride-ion batteries; however, the details of its local structure remain unclear. In this study, we analyzed the relationship between structural stability and volume change, as well as the local structure upon excess fluorine insertion. Low-energy structures were concentrated in the region exhibiting small volume changes, suggesting the presence of local structures that support volume stability. The Born effective charges of Fe were distributed from 2 to 4, indicating charge responses depending on the local structure.