# Linking Microscopic Structures to Ionic Currents in Solid Electrolytes via Kinetic Monte Carlo and Regression Analysis

https://mdr.nims.go.jp/datasets/734790fe-8e47-4e74-9506-533dcaca5150

## File

- [jp5c06852.pdf](https://mdr.nims.go.jp/filesets/02749525-3c70-4e93-9b5d-e3f249e24a33/download) ([Detail](https://mdr.nims.go.jp/filesets/02749525-3c70-4e93-9b5d-e3f249e24a33.md))

## Id

734790fe-8e47-4e74-9506-533dcaca5150

## Local identifier



## Visibility

open_to_public

## State

published

## Created at

2026-09-15T20:53:32.260065Z

## Updated at

2026-09-16T00:55:28.583055Z

## Published at

2026-09-16T03:27:17.610270Z

## Doi



## First published url

https://doi.org/10.1021/acs.jpcc.5c06852

## Date published

2026-03-12

## Recorded date published

2026-3-12

## Resource type

journal_article

## Manuscript type

vor

## Collection



## Title

- title: Linking Microscopic Structures to Ionic Currents in Solid Electrolytes via
    Kinetic Monte Carlo and Regression Analysis
  title_type: original
  lang: en

## Description

- description: The relationship between dopant configuration and ionic current is
    critical for designing solid-state devices composed of ionic conductors, and this
    relationship becomes more important when the device is fabricated to a smaller
    size in device miniaturization. However, this relationship is still ambiguous
    due to limitations in experimental measurements. In this study, we focused on
    yttria-stabilized zirconia (YSZ) as a representative ionic conductor and theoretically
    investigated the relationship between the dopant (yttrium) configuration and ionic
    current density in 8 mol % YSZ by a data-driven approach. Using a large data set
    of over 2000 YSZ systems with different yttrium dopant configurations, drift current
    caused by the oxygen ions diffusing under a bias voltage was calculated using
    mesoscale kinetic Monte Carlo simulation. To characterize the dopant configurations,
    three types of physically motivated structural descriptors were defined as histograms
    of the 6-site local configurations related to oxygen migration and compared with
    respect to ionic conductivity prediction accuracy. This prediction was conducted
    using a linear regression model trained on the data set of dopant configurations
    converted to structural descriptors and calculated ionic conductivities. As a
    result, we succeeded in identifying the most informative structural descriptors
    and linking microscopic dopant configurations and macroscopic ionic transport
    features through multiple computational and data-analytic tools. Furthermore,
    we found that features related to the waveform of ionic current density, such
    as local fluctuations and fast Fourier transform (FFT) coefficients, can also
    be predicted with high accuracy. Thus, our approach allows reconstruction of the
    ionic current density from the presented structural descriptors. Although YSZ
    was selected in this study, the present methods can be applied to other ionic
    conductors in a similar way.
  description_type: abstract
  lang: und

## Creator

- name: Ai Koizumi
  role: author
- name: Mariia Ivonina
  role: author
- name: Ryo Tamura
  role: author
  orcid: https://orcid.org/0000-0002-0349-358X
- name: Tomofumi Tada
  role: author
  orcid: https://orcid.org/0000-0003-3093-3779

## Contact agent



## Publisher

organization: American Chemical Society (ACS)

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## Keyword

- subject: Kinetic Monte Carlo
  schema: not_defined
- subject: Solid Electrolytes
  schema: not_defined

## Rights

- identifier: https://creativecommons.org/licenses/by/4.0/

## Other identifier(s)



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## Embargo



## Journal

- title: The Journal of Physical Chemistry C
  issn: '19327447'
  volume: '130'
  issue: '10'
  start_page: 3897
  end_page: 3908

## Conference



## Related item



## Funding

- identifier: JPMJCR2234
  funder_name: Core Research for Evolutional Science and Technology
- identifier: 24H02203
  funder_name: Japan Society for the Promotion of Science
- identifier: 24K21808
  funder_name: Japan Society for the Promotion of Science
- identifier: J21H01008
  funder_name: Japan Society for the Promotion of Science

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## Fileset

- id: '02749525-3c70-4e93-9b5d-e3f249e24a33'
  filename: jp5c06852.pdf
  content_type: application/pdf
  size: 5964954
  md5: 5b13e4115768e2214aad8afedb9fffbc

## Thumbnail

fileset_id: '02749525-3c70-4e93-9b5d-e3f249e24a33'
filename: jp5c06852.pdf