# First-principles study on the stability of interstitial carbon and nitrogen and their influence on the plastic deformation mechanisms in a Co–Cr–W–Ni quaternary alloy

https://mdr.nims.go.jp/datasets/a49e6e3c-73d7-473a-aef7-7c4a89fadced

## File

- [MaterTodayComm55(2026)115937.pdf](https://mdr.nims.go.jp/filesets/1ce3db10-2364-4b37-911d-7bb60f4851ca/download) ([Detail](https://mdr.nims.go.jp/filesets/1ce3db10-2364-4b37-911d-7bb60f4851ca.md))

## Id

a49e6e3c-73d7-473a-aef7-7c4a89fadced

## Local identifier



## Visibility

open_to_public

## State

published

## Created at

2026-08-28T01:53:39.143395Z

## Updated at

2026-08-28T05:08:19.508499Z

## Published at

2026-08-28T07:29:21.608340Z

## Doi



## First published url

https://doi.org/10.1016/j.mtcomm.2026.115937

## Date published

2026-08-17

## Recorded date published

2026-7

## Resource type

journal_article

## Manuscript type

vor

## Collection



## Title

- title: First-principles study on the stability of interstitial carbon and nitrogen
    and their influence on the plastic deformation mechanisms in a Co–Cr–W–Ni quaternary
    alloy
  title_type: original
  lang: en

## Description

- description: 'Carbon (C) and nitrogen (N) are critical elements for improving the
    mechanical properties of Co–Cr-based biomedical alloys and medium/high-entropy
    alloys. However, owing to the complex local atomic configurations in multicomponent
    alloys, the effects of interstitial C/N elements on the generalized stacking fault
    energy (GSFE) and underlying plastic deformation mechanisms remain poorly understood.
    In this study, we investigated the stability of interstitial C/N atoms and their
    effects on the GSFE of a Co–Cr–W–Ni quaternary alloy using first principles calculations
    combined with special quasi-random structures and supercell methods. Formation
    energy analyses revealed that, relative to Co, the presence of W and Ni in the
    first nearest-neighbor shell tends to destabilize the C/N atoms, whereas Cr acts
    as a stabilizer. N exhibits pronounced stabilization by Cr, suggesting the formation
    of Cr–N short-range order (SRO). Furthermore, GSFE analysis demonstrated that
    both C and N addition increased the intrinsic stacking fault energy. The addition
    of C and N also tended to enhance twinnability. N addition is expected to provide
    a greater increase in yield strength than C addition owing to SRO formation. Both
    C and N additions are expected to suppress the γ-to-ε strain-induced martensitic
    transformation, a mechanism known to contribute to higher ductility. Simultaneously,
    the promotion of deformation twinning suggests a potential pathway toward an exceptional
    balance of ultimate tensile strength and ductility, providing valuable insights
    for advanced alloy design. '
  description_type: abstract
  lang: und

## Creator

- name: Kai Hiyama
  role: author
- name: Nana Ito
  role: author
- name: Ryoji Sahara
  role: author
  orcid: https://orcid.org/0000-0003-0788-2985
  organization: National Institute for Materials Science
- name: Kyosuke Ueda
  role: author
- name: Takayuki Narushima
  role: author

## Contact agent



## Publisher

organization: Elsevier BV

## Managing organization



## Keyword

- subject: Co-Cr-W-Ni alloy
  schema: not_defined
- subject: biomaterial
  schema: not_defined
- subject: first-principles calculation
  schema: not_defined

## Rights

- identifier: https://creativecommons.org/licenses/by/4.0/
  date_licensed: 2026-08-17

## Other identifier(s)



## Data origin

- data_origin_type: other

## Embargo



## Journal

- title: Materials Today Communications
  issn: '23524928'
  volume: '55'
  article_number: '115937'

## Conference



## Related item



## Funding

- identifier: 24K01149
  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: 1ce3db10-2364-4b37-911d-7bb60f4851ca
  filename: MaterTodayComm55(2026)115937.pdf
  content_type: application/pdf
  size: 4920234
  md5: 2a711ad64542c7349a6d2e8c5c246846

## Thumbnail

fileset_id: 1ce3db10-2364-4b37-911d-7bb60f4851ca
filename: MaterTodayComm55(2026)115937.pdf