# Atomistic analysis of stress-dependent activation energy and dominant factors for dislocation nucleation from planar faults in BCC metals: A comparative study to FCC metals

https://mdr.nims.go.jp/datasets/04f0abd5-6e74-4947-aaf5-29130390f9e0

## File

- [JMPS_wakeda2026.pdf](https://mdr.nims.go.jp/filesets/718bf1a1-cbe2-421e-a9e9-8ced6ec829f0/download) ([Detail](https://mdr.nims.go.jp/filesets/718bf1a1-cbe2-421e-a9e9-8ced6ec829f0.md))

## Id

04f0abd5-6e74-4947-aaf5-29130390f9e0

## Local identifier



## Visibility

open_to_public

## State

published

## Created at

2026-10-28T03:46:17.955611Z

## Updated at

2026-10-28T04:16:54.690031Z

## Published at

2026-10-28T05:27:11.599935Z

## Doi



## First published url

https://doi.org/10.1016/j.jmps.2026.106637

## Date published

2026-04-16

## Recorded date published

2026-7

## Resource type

journal_article

## Manuscript type

vor

## Collection



## Title

- title: 'Atomistic analysis of stress-dependent activation energy and dominant factors
    for dislocation nucleation from planar faults in BCC metals: A comparative study
    to FCC metals'
  title_type: original
  lang: en

## Description

- description: Dislocation nucleation from planar faults, such as grain boundaries
    and surfaces, is a fundamental plastic deformation event that influences the strength
    and fracture characteristics of polycrystalline metals and alloys. In this study,
    the free-end nudged elastic band method is used to determine the stress-dependent
    activation energy and dominant factors of dislocation nucleation, with edge and
    screw components, from surfaces (considered as planar faults) in body-centered
    cubic (BCC) metals. The energy barriers for dislocation nucleation in BCC metals
    mainly depend on Burgers vector and shear modulus, and they exceed those in FCC
    metals owing to the different nucleation morphology and affecting factors between
    BCC and FCC. For BCC Fe, an atomistically-informed model provides temperature
    and strain-rate-dependent stress for dislocation nucleation from a planar fault,
    enabling experimental comparison. The predictive model also shows the temperature-
    and shear stress-dependent frequency map of both dislocation nucleation from planar
    faults and kink-nucleation of pre-existing screw dislocations. The map indicates
    the necessity of a large shear stress for the dislocation nucleation and implies
    the dominant event depending on the dislocation density and applied shear stress.
    Free energy calculations also reveal temperature-dependent surface formation energy,
    which is a competitive event to dislocation nucleation at a crack tip under severe
    stress conditions, often discussed in ductile–brittle transition. The results
    provide the important fundamentals for dislocation-based modeling and design of
    BCC metals.
  description_type: abstract
  lang: und

## Creator

- name: Masato Wakeda
  role: author
  orcid: https://orcid.org/0000-0002-6377-1318
  organization: National Institute for Materials Science
- name: Tomohiro Ishigami
  role: author
  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: BCC
  schema: not_defined
- subject: Atomistic simulation
  schema: not_defined
- subject: Surface
  schema: not_defined
- subject: Dislocation
  schema: not_defined
- subject: Activation energy
  schema: not_defined
- subject: Free energy
  schema: not_defined

## Rights

- identifier: https://creativecommons.org/licenses/by/4.0/
  date_licensed: 2026-04-15

## Other identifier(s)



## Data origin

- data_origin_type: other

## Embargo



## Journal

- title: Journal of the Mechanics and Physics of Solids
  issn: '00225096'
  volume: '213'
  article_number: '106637'

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## Related item



## Funding

- identifier: JPMJPR219A
  funder_name: Precursory Research for Embryonic Science and Technology
- identifier: hp230212
  funder_name: RIKEN
- funder_name: National Institute for Materials Science
- funder_name: RIKEN Center for Computational Science
- funder_name: JST
- identifier: 24H00389
  funder_name: Japan Society for the Promotion of Science
- identifier: JPMXP1122684766
  funder_name: Government of Japan Ministry of Education Culture Sports Science and
    Technology
- identifier: JPMXP1020230327
  funder_name: Government of Japan Ministry of Education Culture Sports Science and
    Technology

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## Fileset

- id: 718bf1a1-cbe2-421e-a9e9-8ced6ec829f0
  filename: JMPS_wakeda2026.pdf
  content_type: application/pdf
  size: 5116754
  md5: 8805bef6c0554918d59cf4d1828a29b9

## Thumbnail

fileset_id: 718bf1a1-cbe2-421e-a9e9-8ced6ec829f0
filename: JMPS_wakeda2026.pdf