# Junction-governed diffusion kinetics and nanovoid formation in three-dimensional grain boundary networks

https://mdr.nims.go.jp/datasets/9c76e2ae-c88d-4c72-8d9e-cf36d31afd71

## File

- [ActaMater_HLiao.pdf](https://mdr.nims.go.jp/filesets/fc551ec0-34d5-4a79-957a-1a6c256d296b/download) ([Detail](https://mdr.nims.go.jp/filesets/fc551ec0-34d5-4a79-957a-1a6c256d296b.md))

## Id

9c76e2ae-c88d-4c72-8d9e-cf36d31afd71

## Local identifier



## Visibility

open_to_public

## State

published

## Created at

2026-10-28T03:39:28.612740Z

## Updated at

2026-10-28T04:13:27.621940Z

## Published at

2026-10-28T05:27:12.531941Z

## Doi



## First published url

https://doi.org/10.1016/j.actamat.2026.122624

## Date published

2026-08-06

## Recorded date published

2026-10

## Resource type

journal_article

## Manuscript type

vor

## Collection



## Title

- title: Junction-governed diffusion kinetics and nanovoid formation in three-dimensional
    grain boundary networks
  title_type: original
  lang: en

## Description

- description: In polycrystals, grain boundaries (GBs) are widely accepted as potential
    diffusion pathways and crack-initiation sites. GBs always form network structures
    in three-dimensional (3D) materials including regular GB planes, triple junctions
    (TJs), and high-order junctions (HJs), and thus the influence of these components
    on the mechanical behavior of polycrystals should be understood. In this study,
    we used molecular dynamics (MD) simulations combined with a new on-the-fly GB
    component identification method to investigate dynamic behaviors such as atomic
    diffusion and nanovoid formation under uniaxial tensile loading in body-centered
    cubic (bcc)-Fe polycrystals. Our results show that the local atomic diffusion
    ability of the HJ is the highest among the GB components, followed by those of
    the TJ and GB. Uniaxial tensile loading simulation results suggest that junction-rich
    regions containing multiple HJs and TJs act as hotspots for nanovoid formation.
    Stress concentration at HJs provides the driving force for vacancy/nanovoid formation,
    and high atomic diffusivities of TJs and HJs facilitate vacancy transport and
    aggregation. The obtained results for the atomic diffusion ability and nanovoid
    formation of the GB components are comparable to previous experimental observations.
    The present study contributes to a deeper, fundamental understanding of the mechanical
    behavior of 3D GB networks and highlights the GB network topology as an important
    factor in controlling the mechanical properties of nanopolycrystals.
  description_type: abstract
  lang: und

## Creator

- name: Heting Liao
  role: author
  orcid: https://orcid.org/0000-0002-9939-8367
  organization: National Institute for Materials Science
- name: Masato Wakeda
  role: author
  orcid: https://orcid.org/0000-0002-6377-1318
  organization: National Institute for Materials Science
- name: Akinobu Shibata
  role: author
  orcid: https://orcid.org/0000-0001-8577-6411
  organization: National Institute for Materials Science
- name: Takahito Ohmura
  role: author
  orcid: https://orcid.org/0000-0001-7528-566X
  organization: National Institute for Materials Science

## Contact agent



## Publisher

organization: Elsevier BV

## Managing organization



## Keyword

- subject: Molecular dynamics
  schema: not_defined
- subject: Polycrystal
  schema: not_defined
- subject: Grain-boundary junctions
  schema: not_defined
- subject: Dynamic behaviors
  schema: not_defined
- subject: Three-dimensional grain boundary network
  schema: not_defined

## Rights

- identifier: https://creativecommons.org/licenses/by/4.0/
  date_licensed: 2026-08-07

## Other identifier(s)



## Data origin

- data_origin_type: other

## Embargo



## Journal

- title: Acta Materialia
  issn: '13596454'
  volume: '318'
  article_number: '122624'

## Conference



## Related item



## Funding

- identifier: JPMXP1122684766
  funder_name: Government of Japan Ministry of Education Culture Sports Science and
    Technology
- identifier: 26H02202
  funder_name: Japan Society for the Promotion of Science
- identifier: 24H00389
  funder_name: Japan Society for the Promotion of Science

## Instrument



## Instrument operator



## Instrument managing organization



## Measurement method



## Specimen



## Chemical composition



## Structure for specimen



## Structural feature for specimen



## Specific property for specimen



## Process for specimen treatment



## Computational method



## Energy level/transition state



## Software



## Custom property



## Fileset

- id: fc551ec0-34d5-4a79-957a-1a6c256d296b
  filename: ActaMater_HLiao.pdf
  content_type: application/pdf
  size: 5753209
  md5: 0e40bf7fcef31a9c0ee3691fc80fce78

## Thumbnail

fileset_id: fc551ec0-34d5-4a79-957a-1a6c256d296b
filename: ActaMater_HLiao.pdf