<?xml version='1.0' encoding='utf-8'?> <oai_dc:dc xmlns:dc="http://purl.org/dc/elements/1.1/" xmlns:oai_dc="http://www.openarchives.org/OAI/2.0/oai_dc/" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:schemaLocation="http://www.openarchives.org/OAI/2.0/oai_dc/ http://www.openarchives.org/OAI/2.0/oai_dc.xsd"> <dc:creator>Sato, Ryuhei</dc:creator> <dc:creator>Akagi, Kazuto</dc:creator> <dc:creator>Takagi, Shigeyuki</dc:creator> <dc:creator>Sau, Kartik</dc:creator> <dc:creator>Kisu, Kazuaki</dc:creator> <dc:creator>Li, Hao</dc:creator> <dc:creator>Orimo, Shin-ichi</dc:creator> <dc:date>2023-03-14</dc:date> <dc:description>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.</dc:description> <dc:identifier>https://archive.materialscloud.org/record/2023.42</dc:identifier> <dc:identifier>doi:10.24435/materialscloud:zn-5t</dc:identifier> <dc:identifier>mcid:2023.42</dc:identifier> <dc:identifier>oai:materialscloud.org:1689</dc:identifier> <dc:language>en</dc:language> <dc:publisher>Materials Cloud</dc:publisher> <dc:rights>info:eu-repo/semantics/openAccess</dc:rights> <dc:rights>Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode</dc:rights> <dc:subject>Ion migration</dc:subject> <dc:subject>Persistence diagram</dc:subject> <dc:subject>molecular dynamics simulation</dc:subject> <dc:title>Topological data analysis of superionic conductor silver iodide</dc:title> <dc:type>Dataset</dc:type> </oai_dc:dc>