# Valence electron concentration-dependent stability of L1<math display="inline">  <msub>    <mrow></mrow>    <mrow>      <mn>2</mn>    </mrow>  </msub></math>, D023, and D022 ordered phases in high-entropy alloys

https://mdr.nims.go.jp/datasets/1574a935-7be9-4ef8-9338-919956207c7c

## File

- [ComputMaterSci259(2025)114114.pdf](https://mdr.nims.go.jp/filesets/afef511e-d7f3-4ddf-a48c-d311d8506a55/download) ([Detail](https://mdr.nims.go.jp/filesets/afef511e-d7f3-4ddf-a48c-d311d8506a55.md))

## Id

1574a935-7be9-4ef8-9338-919956207c7c

## Local identifier



## Visibility

open_to_public

## State

published

## Created at

2025-11-26T03:00:51.385500Z

## Updated at

2025-12-24T07:16:53.558377Z

## Published at

2025-12-24T23:19:45.232367Z

## Doi



## First published url

https://doi.org/10.1016/j.commatsci.2025.114114

## Date published

2025-07-23

## Recorded date published

2025-9

## Resource type

journal_article

## Manuscript type

vor

## Collection



## Title

- title: Valence electron concentration-dependent stability of L1<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"
    altimg="si22.svg" display="inline" id="d1e229"><mml:msub><mml:mrow/><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:math>,
    D023, and D022 ordered phases in high-entropy alloys
  title_type: original
  lang: en

## Description

- description: "We investigate the valence electron concentration (VEC) dependence
    of semi-ordered phases (SOPs) in high entropy alloys (HEAs) via first-principles
    calculations. Fifteen equiatomic quaternary alloys composed of Al, Fe, Co, Ni,
    Cu, and Zn, along with non-equiatomic CrFeCoNi alloys, are analyzed. Formation
    energies of L12, D022, D023, and random solid solution (RSS) phases are evaluated.
    \r\nThe results reveal that SOPs consistently exhibit lower formation energies
    than RSS. Although D023 phases have not yet been experimentally observed in HEAs,
    they are predicted to stabilize in specific intermediate VEC regions depending
    on composition, bridging the stability regimes of L12 and D022. \r\nThese findings
    clarify VEC-dependent stability trends and provide insights into conditions favoring
    D023 formation in HEAs."
  description_type: abstract
  lang: und

## Creator

- name: Hiroshi Mizuseki
  role: author
- name: Ryoji Sahara
  role: author
  orcid: https://orcid.org/0000-0003-0788-2985
  organization: National Institute for Materials Science
- name: Kenta Hongo
  role: author
  orcid: https://orcid.org/0000-0002-2580-0907
  organization: National Institute for Materials Science

## Contact agent



## Publisher

organization: Elsevier BV

## Managing organization



## Keyword

- subject: Semi-ordered atomic arrangements
  schema: not_defined
- subject: Multicomponent alloys
  schema: not_defined
- subject: Multi-principal element alloys
  schema: not_defined
- subject: Order–disorder competition
  schema: not_defined
- subject: First-principles calculations
  schema: not_defined

## Rights

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

## Other identifier(s)



## Data origin

- data_origin_type: other

## Embargo



## Journal

- title: Computational Materials Science
  issn: '09270256'
  volume: '259'
  article_number: '114114'

## Conference



## Related item



## Funding

- identifier: 2N64240
  funder_name: Korea Institute of Science and Technology
- identifier: 2N62110
  funder_name: Korea Institute of Science and Technology
- identifier: 2E33861
  funder_name: Korea Institute of Science and Technology
- identifier: 2E33211
  funder_name: Korea Institute of Science and Technology
- identifier: 202312-SCKXX-0502
  funder_name: Institute for Materials Research, Tohoku University
- identifier: 2021K2A9A2A0700009311
  funder_name: National Research Foundation of Korea
- identifier: 24K01149
  funder_name: Japan Society for the Promotion of Science
- identifier: JP19H05169
  funder_name: Japan Society for the Promotion of Science
- identifier: JP23H04623
  funder_name: Japan Society for the Promotion of Science
- identifier: FA2386-22-1-4065
  funder_name: Air Force Office of Scientific Research
- identifier: FA2386-20-1-4036
  funder_name: Air Force Office of Scientific Research

## 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: afef511e-d7f3-4ddf-a48c-d311d8506a55
  filename: ComputMaterSci259(2025)114114.pdf
  content_type: application/pdf
  size: 741183
  md5: 8b64c9bb2a59c386aa262419c9ef14c1

## Thumbnail

fileset_id: afef511e-d7f3-4ddf-a48c-d311d8506a55
filename: ComputMaterSci259(2025)114114.pdf