論文

2023年4月14日

Topological Data analysis of Ion Migration Mechanism

The Journal of Chemical Physics
  • Ryuhei Sato
  • ,
  • Kazuto Akagi
  • ,
  • Shigeyuki Takagi
  • ,
  • Kartik Sau
  • ,
  • Kazuaki Kisu
  • ,
  • Hao Li
  • ,
  • Shin-ichi ORIMO

158
14
開始ページ
144116
終了ページ
144116
記述言語
英語
掲載種別
研究論文(学術雑誌)
DOI
10.1063/5.0143387
出版者・発行元
{AIP} Publishing

<jats:p> 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 record 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 the four-membered ring during Ag migration 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 new insight into the specific mechanism of the concerted motion. </jats:p>

リンク情報
DOI
https://doi.org/10.1063/5.0143387
PubMed
https://www.ncbi.nlm.nih.gov/pubmed/37061477
Scopus
https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=85152522042&origin=inward
Scopus Citedby
https://www.scopus.com/inward/citedby.uri?partnerID=HzOxMe3b&scp=85152522042&origin=inward
ID情報
  • DOI : 10.1063/5.0143387
  • ISSN : 0021-9606
  • ISSN : 1089-7690
  • eISSN : 1089-7690
  • ORCIDのPut Code : 133368186
  • PubMed ID : 37061477
  • SCOPUS ID : 85152522042

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