高熵合金中L12、D023和D022有序相的价电子浓度依赖性稳定性

IF 3.3 3区材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY

Computational Materials Science Pub Date : 2025-07-23 DOI:10.1016/j.commatsci.2025.114114

Hiroshi Mizuseki , Ryoji Sahara , Kenta Hongo

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引用次数: 0

摘要

通过第一性原理计算研究了高熵合金（HEAs）中半有序相（SOPs）的价电子浓度（VEC）依赖性。分析了由Al， Fe, Co, Ni, Cu， Zn组成的15种等原子季元合金以及非等原子CrFeCoNi合金。计算了L12、D022、D023和随机固溶体（RSS）相的生成能。结果表明，SOPs的地层能量始终低于RSS。虽然D023相尚未在HEAs中实验观察到，但预计它们会在特定的中间VEC区域稳定，这取决于组成，桥接L12和D022的稳定体系。这些发现阐明了依赖于vec的稳定性趋势，并为HEAs中有利于D023形成的条件提供了见解。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

Valence electron concentration-dependent stability of L12, D023, and D022 ordered phases in high-entropy alloys

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Valence electron concentration-dependent stability of L12, D023, and D022 ordered phases in high-entropy alloys

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 L1

_{2}

, 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 L1

_{2}

and D0₂₂. These findings clarify VEC-dependent stability trends and provide insights into conditions favoring D0₂₃ formation in HEAs.

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来源期刊

Computational Materials Science 工程技术-材料科学：综合

CiteScore

6.50

自引率

6.10%

发文量

665

审稿时长

26 days

期刊介绍： The goal of Computational Materials Science is to report on results that provide new or unique insights into, or significantly expand our understanding of, the properties of materials or phenomena associated with their design, synthesis, processing, characterization, and utilization. To be relevant to the journal, the results should be applied or applicable to specific material systems that are discussed within the submission.