2 , D023, and D022 ordered phases in high-entropy alloys"> 2 , D023, and D022 ordered phases in high-entropy alloys">

Article Valence electron concentration-dependent stability of L1 2 , D023, and D022 ordered phases in high-entropy alloys

Hiroshi Mizuseki ; Ryoji Sahara SAMURAI ORCID (National Institute for Materials Science) ; Kenta Hongo ORCID (National Institute for Materials Science)

ComputMaterSci259(2025)114114.pdf
Download file (724 KB)
Download as zip (662 KB)
Collection

Citation
Hiroshi Mizuseki, Ryoji Sahara, Kenta Hongo. Valence electron concentration-dependent stability of L1 2 , D023, and D022 ordered phases in high-entropy alloys. Computational Materials Science. 2025, 259 (), 114114. https://doi.org/10.1016/j.commatsci.2025.114114

Description:

(abstract)

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.
The 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.
These findings clarify VEC-dependent stability trends and provide insights into conditions favoring D023 formation in HEAs.

Rights:

Keyword: Semi-ordered atomic arrangements, Multicomponent alloys, Multi-principal element alloys, Order–disorder competition, First-principles calculations

Date published: 2025-07-23

Publisher: Elsevier BV

Journal:

  • Computational Materials Science (ISSN: 09270256) vol. 259 114114

Funding:

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

Manuscript type: Publisher's version (Version of record)

MDR DOI:

First published URL: https://doi.org/10.1016/j.commatsci.2025.114114

Related item:

Other identifier(s):

Contact agent:

Updated at: 2025-12-24 16:16:53 +0900

Published on MDR: 2025-12-25 08:19:45 +0900

Filename Size
Filename ComputMaterSci259(2025)114114.pdf (Thumbnail)
application/pdf 		Size 724 KB Detail