Visualization of Concerted Ion Migration by Topological Data Analysis
こちらから事前登録をお願いします 講師 : 佐藤 龍平 所属 : 東京大学 世話人 : 杉野 修 (63290)
e-mail: sugino@issp.u-tokyo.ac.jp講演言語 : 英語
Solid-state electrolytes (SSEs) are promising materials for green energy technologies, including next-generation batteries and electrocatalysts. One of the key mechanisms underlying their high ionic conductivity is concerted ion migration, where the hopping motion of one ion triggers successive hopping events of nearby ions. This phenomenon is inherently a many-body process involving both ion–ion and ion–lattice interactions. As a result, a general model capable of describing how many ions participate in concerted migration and how such chain-like migration pathways emerge has remained elusive. In this seminar, I will present a new graph-based theory that visualizes concerted ion migration from ionic displacement vectors obtained in molecular dynamics (MD) simulations and enables quantitative evaluation of ionic conductivity [1]. Finally, I will discuss local interactions among mobile ions from the perspective of persistent homology analysis [2].
[1] R. Sato et. al., Chem. Mater., 38 (2025) 287.DOI: https://doi.org/10.1021/acs.chemmater.5c02374
[2] R. Sato et. al., J. Chem. Phys., 158 (2023) 144116.
DOI: https://doi.org/10.1063/5.0143387