Ryuhei Sato^1*, Kazuto Akagi¹, Shigeyuki Takagi², Kartik Sau^1,3, Kazuaki Kisu², Hao Li¹, Shin-ichi Orimo^1,2

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

* Corresponding authors emails: ryuhei.sato.c1@tohoku.ac.jp

DOI10.24435/materialscloud:zn-5t [version v1]

Publication date: Mar 14, 2023

How to cite this record

Ryuhei Sato, Kazuto Akagi, Shigeyuki Takagi, Kartik Sau, Kazuaki Kisu, Hao Li, Shin-ichi Orimo, Topological data analysis of superionic conductor silver iodide, Materials Cloud Archive 2023.42 (2023), https://doi.org/10.24435/materialscloud:zn-5t

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.

Materials Cloud sections using this data

Files

File name	Size	Description
AgI_TDA_ion_migration.zip MD5md5:0e6d02fcac92907c238e73defa900f15	1.5 GiB	Zipped directory containing inputs and some results of the LAMMPS MD simulations and subsequent topological data analysis (using Homcloud) of AgI system
README.txt MD5md5:b4846e43c37b4e7564ec5c2b76a3d0ad	1.4 KiB	README file for the brief explanation of the data included in this records.

License

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External references

Keywords

Ion migration Persistence diagram molecular dynamics simulation