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説明:

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.

権利情報:

• Creative Commons BY-NC-ND Attribution-NonCommercial-NoDerivs 4.0 International
  

キーワード: Semi-ordered atomic arrangements, Multicomponent alloys, Multi-principal element alloys, Order–disorder competition, First-principles calculations

刊行年月日: 2025-07-23

出版者: Elsevier BV

掲載誌:

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

研究助成金:

• 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

原稿種別: 出版者版 (Version of record)

MDR DOI:

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

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更新時刻: 2025-12-24 16:16:53 +0900

MDRでの公開時刻: 2025-12-25 08:19:45 +0900