How Concerted Are Ionic Hops in Inorganic Solid-State Electrolytes?

ABSTRACT: Despite being fundamental to the understanding of solid-state electrolytes (SSEs), little is known on the degree of coordination between mobile ions in diffusive events, thus hindering a detailed comprehension and possible rational design of SSEs. Here, we introduce an unsupervised k-means clustering approach that is able to identify ion-hopping events and correlations between many mobile ions and apply it to a comprehensive ab initio MD database comprising several families of inorganic SSEs and millions of ionic configurations. It is found that despite two-body interactions between mobile ions being the largest, higher-order n-ion (2 < n) correlations are most frequent. Specifically, we prove a general exponential decaying law for the probability density function governing t

SUBMITTER: Lopez C 

PROVIDER: S-EPMC11583204 | biostudies-literature | 2024 Mar

REPOSITORIES: biostudies-literature