Published March 14, 2023 | Version v1
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Topological data analysis of superionic conductor silver iodide

  • 1. Advanced Institute for Materials Research, Tohoku University, 2-1-1 Katahira, Aoba-ku, Sendai 980-8577, Japan
  • 2. Institute for Materials Research, Tohoku University, 2-1-1 Katahira, Aoba-ku, Sendai 980-8577, Japan.
  • 3. Mathematics for Advanced Materials Open Innovation Laboratory (MathAM-OIL), National Institute of Advanced Industrial Science and Technology (AIST), c/o Advanced Institute for Materials Research (AIMR), Tohoku University, Sendai 980-8577, Japan

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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.

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References

Journal reference
R. Sato, K. Akagi, S. Takagi, K. Sau, K. Kisu, H. Li, and S. Orimo, (2023) (submitted)