Topological data analysis of superionic conductor silver iodide

Topological data analysis based on persistent homology has been applied to the molecular dynamics simulation for the fast ion-conducting phase (α-phase) of AgI, to show its effectiveness on the ion-migration mechanism analysis. Time-averaged persistence diagrams of α-AgI, which quantitatively records the shape and size of the ring structures in the given atomic configurations, clearly showed the emergence of the four-membered rings formed by two Ag and two I ions at high temperatures. They were identified as common structures during the Ag ion migration. The averaged potential energy change due to the deformation of four-membered ring agrees well with the activation energy calculated from the conductivity Arrhenius plot. The concerted motion of two Ag ions via the four-membered ring was also successfully extracted from molecular dynamics simulations by our approach, providing the new insight into the specific mechanism of the concerted motion.

Identifier
Source https://archive.materialscloud.org/record/2023.42
Metadata Access https://archive.materialscloud.org/xml?verb=GetRecord&metadataPrefix=oai_dc&identifier=oai:materialscloud.org:1689
Provenance
Creator Sato, Ryuhei; Akagi, Kazuto; Takagi, Shigeyuki; Sau, Kartik; Kisu, Kazuaki; Li, Hao; Orimo, Shin-ichi
Publisher Materials Cloud
Publication Year 2023
Rights info:eu-repo/semantics/openAccess; Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode
OpenAccess true
Contact archive(at)materialscloud.org
Representation
Language English
Resource Type Dataset
Discipline Materials Science and Engineering