# Charge States of Ions around Σ5(310)/[001] Grain Boundary in Cubic-ZrO<sub>2</sub> Revealed by First-principles Calculations

https://mdr.nims.go.jp/datasets/a8721321-58be-44f2-b974-00536cea93fc

## File

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## Id

a8721321-58be-44f2-b974-00536cea93fc

## Local identifier



## Visibility

open_to_public

## State

published

## Created at

2026-04-15T06:48:37.640256Z

## Updated at

2026-05-01T06:27:40.234162Z

## Published at

2026-05-01T09:24:28.352294Z

## Doi



## First published url

https://doi.org/10.1380/ejssnt.2025-044

## Date published

2025-08-23

## Recorded date published

2025

## Resource type

journal_article

## Manuscript type

vor

## Collection



## Title

- title: Charge States of Ions around Σ5(310)/[001] Grain Boundary in Cubic-ZrO<sub>2</sub>
    Revealed by First-principles Calculations
  title_type: original
  lang: en

## Description

- description: Understanding ion behavior is crucial for advancing the processing
    of ceramic materials. Given that ion transport predominantly occurs at grain boundaries
    (GBs) in ceramics, investigating the electronic states in their vicinity is essential.
    In this study, we perform electronic structure and Born effective charge (BEC)
    calculations from first principles based on density functional (perturbation)
    theory, focusing specifically on the Σ5(310)/[001] GB in cubic-ZrO2. Our results
    reveal the emergence of acceptor states just above the top of the valence band
    near the GB region. Furthermore, we observe significant deviations in the BECs
    of both Zr and O near the GB region compared to those in the bulk. These findings
    suggest the possibility of peculiar ion behavior near GB regions, particularly
    under applied electric fields.
  description_type: abstract
  lang: und

## Creator

- name: Shungo Arai
  role: author
- name: Koji Shimizu
  role: author
- name: Anh Khoa Augustin Lu
  role: author
  orcid: https://orcid.org/0000-0003-4702-0933
  organization: National Institute for Materials Science
- name: Hiroshi Masuda
  role: author
- name: Hidehiro Yoshida
  role: author
- name: Satoshi Watanabe
  role: author

## Contact agent



## Publisher

organization: Surface Science Society Japan

## Managing organization



## Keyword

- subject: Born effective charges
  schema: not_defined
- subject: First-principles calculations
  schema: not_defined
- subject: Grain Boundary
  schema: not_defined

## Rights

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

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## Journal

- title: e-Journal of Surface Science and Nanotechnology
  issn: '13480391'
  volume: '23'
  issue: '4'
  start_page: 323
  end_page: 327
  article_number: 2025-044

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## Funding

- identifier: 19H02544
  funder_name: JSPS
  description: Theoretical analyses of phonon-related properties of layered materials
    and their local structures
- identifier: 21H05552
  funder_name: Japan Society for the Promotion of Science
  description: Analyses of hyper-ordered structures in next-generation electronic
    devices by using machine-learning potentials
- identifier: 23H04100
  funder_name: Japan Society for the Promotion of Science
  description: Sophistication of analysis methods for hyperordered structures in next-generation
    electronic devices via machine-learning potentials and their applications
- identifier: JPMJCR1996
  funder_name: Japan Society for the Promotion of Science
  description: Strong field nanodynamics at grain boundaries and interfaces in ceramics

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## Fileset

- id: 47552aba-3200-4f99-b80e-ab638657a096
  filename: ZrO2_Arai_eJSSNT_2025.pdf
  content_type: application/pdf
  size: 2795568
  md5: 6173e77653739e2768b996cf1bf84744

## Thumbnail

fileset_id: 47552aba-3200-4f99-b80e-ab638657a096
filename: ZrO2_Arai_eJSSNT_2025.pdf