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材料导报  2025, Vol. 39 Issue (15): 24080206-10    https://doi.org/10.11896/cldb.24080206
  金属与金属基复合材料 |
高熵合金结构及性能的第一性原理模拟预测
闫肃, 豆艳坤*, 曹金利, 贺新福
中国原子能科学研究院反应堆工程技术研究所,北京 102400
First-principles Simulation Prediction of Structure and Properties of High-entropy Alloys
YAN Su, DOU Yankun*, CAO Jinli, HE Xinfu
Division of Reactor Engineering Technology Research, China Institute of Atomic Energy, Beijing 102400, China
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摘要 高熵合金(HEAs)成分复杂且具有多主元效应,表现出优异的综合性能和广阔的应用前景。然而,高熵合金的成分设计和性能预测面临着巨大的挑战,需要借助有效的理论模型和计算手段。第一性原理方法为从原子尺度研究高熵合金结构与性能提供了有效手段。本文总结了高熵合金的第一性原理建模方法,包括相干势近似法、局部自洽多重散射法、 特殊的准无序超胞法、虚拟晶格近似法。重点针对第一性原理在高熵合金中的应用进行了综述,介绍了第一性原理方法应用于预测高熵合金的电子结构、相稳定性和力学性能等,并验证了计算模型的可靠性。最终总结了第一性原理在高熵合金建模、结构以及性能预测方面存在的局限性,并对第一性原理在高熵合金中的应用进行了展望。期望为高熵合金的理论研究和实际应用提供一定参考和启示。
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闫肃
豆艳坤
曹金利
贺新福
关键词:  高熵合金  第一性原理  力学性质  相稳定性  电学性质  热力学性质    
Abstract: High-entropy alloys (HEAs) are characterized by their complex composition, and the multi-principal element effect, exhibiting exceptional comprehensive performance and broad application prospects. However, the design and performance prediction of high-entropy alloys face significant challenges, necessitating the use of effective theoretical models and computational methods. First-principles methods, based on the principles of quantum mechanics, offer a microscopic scale simulation approach that explores the structure and properties of materials from the atomic and electronic levels, providing new insights and tools for the study of high-entropy alloys. This paper summarizes the current computational models in first-principles calculations for high-entropy alloys, including the coherent potential approximation (CPA), locally self-consistent multiple scattering (LSMS), special quasi-random structures (SQS), and virtual crystal approximation (VCA), reviewes the application of first-principles in high-entropy alloys, introduces the prediction of the electronic structure, phase stability, and mechanical properties of high-entropy alloys with first-principles methods, and verifies the reliability of the computational models. Finally, it outlines the limitations of first-principles methods in the modeling, structure, and performance prediction of high-entropy alloys, offering a perspective on their future applications. These findings may provide valuable references and insights for both theoretical research and the practical application of high-entropy alloys.
Key words:  high-entropy alloy    first-principles    mechanical property    phase stability    electrical property    thermodynamic property
出版日期:  2025-08-10      发布日期:  2025-08-13
ZTFLH:  TB31  
基金资助: 国家自然科学基金(12405324);中核集团菁英人才项目;中国原子能科学研究院院长基金(219256)
通讯作者:  豆艳坤,中国原子能科学研究院研究员、博士研究生导师。目前主要从事反应堆材料服役性能多尺度模拟及新型核材料研发工作,涉及压力容器钢、铁马钢和高熵合金等材料。douyankun3@163.com   
作者简介:  闫肃,现为中国原子能科学研究院反应堆工程技术研究所硕士研究生,在豆艳坤教授的指导下进行研究。目前主要研究领域为高熵合金的第一性原理计算以及辐照的分子动力学模拟。
引用本文:    
闫肃, 豆艳坤, 曹金利, 贺新福. 高熵合金结构及性能的第一性原理模拟预测[J]. 材料导报, 2025, 39(15): 24080206-10.
YAN Su, DOU Yankun, CAO Jinli, HE Xinfu. First-principles Simulation Prediction of Structure and Properties of High-entropy Alloys. Materials Reports, 2025, 39(15): 24080206-10.
链接本文:  
https://www.mater-rep.com/CN/10.11896/cldb.24080206  或          https://www.mater-rep.com/CN/Y2025/V39/I15/24080206
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