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Zefeng Li, Yi Jiang, Junjie Li, Yangfan Lu, Xiaoming Xiong, Shenglan Yang, Qun Luo, Yan Yang, and Qian Li, Multiscale regulation of thermodynamics and kinetics in high-entropy body-centered cubic type hydrogen storage alloys, Int. J. Miner. Metall. Mater., (2026). https://doi.org/10.1007/s12613-026-3456-z
Zefeng Li, Yi Jiang, Junjie Li, Yangfan Lu, Xiaoming Xiong, Shenglan Yang, Qun Luo, Yan Yang, and Qian Li, Multiscale regulation of thermodynamics and kinetics in high-entropy body-centered cubic type hydrogen storage alloys, Int. J. Miner. Metall. Mater., (2026). https://doi.org/10.1007/s12613-026-3456-z
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体心立方高熵储氢合金吸放氢反应热/动力学性能的多尺度调控

摘要: 体心立方(BCC)储氢合金的热力学和动力学性能高度依赖于其化学成分,因此高熵合金化成为优化其储氢性能的一种有前景的策略。然而,如何阐明多主元成分对多尺度结构的调控作用,并进一步揭示其对储氢性能的影响,仍然是限制高性能BCC高熵合金理性设计的关键挑战。本文综述了BCC高熵合金在储氢领域的近期研究进展,重点关注其热力学和动力学性能的多尺度调控。文中讨论了基于经验描述符的成分筛选、基于相图计算的热力学建模,以及数据驱动和机器学习辅助的设计方法。此外,还分析了熔炼法、机械合金化以及新兴制备技术在调控材料化学均匀性、缺陷结构和微观组织稳定性方面的作用。本文从活化行为、热力学、动力学和循环稳定性等方面系统分析了BCC高熵合金的储氢性能,并重点探讨其潜在的关键影响因素。最后,本文提出了未来面临的挑战和研究方向,以期为BCC高熵合金的设计与制备提供指导。

 

Multiscale regulation of thermodynamics and kinetics in high-entropy body-centered cubic type hydrogen storage alloys

Abstract: The thermodynamic and kinetic properties of body-centered-cubic (BCC) hydrogen storage alloys highly depend on their chemical compositions, making high-entropy alloying a promising strategy for performance optimization. However, clarifying how multi-principal element compositions regulate multiscale structures and thereby influence their hydrogen storage performance, limiting the rational design of high-performance BCC high-entropy alloys (HEAs), remains a challenge. This review provides a comprehensive overview of the recent advances in BCC HEAs for hydrogen storage, with emphasis on the multiscale regulation of their thermodynamics and kinetics. Empirical descriptor-guided composition screening, thermodynamic modeling based on the CALculation of PHAse Diagrams, and data-driven and machine learning-assisted approaches are discussed. In addition, the roles of melting-based processing, mechanical alloying, and emerging fabrication strategies in controlling the chemical homogeneity, defect structures, and microstructural stability of materials are examined. The hydrogen storage performance is analyzed in terms of activation behavior, thermodynamics, kinetics, and cyclic stability, with a focus on the underlying governing factors and mechanistic origins. Finally, prospective challenges and research directions are outlined to guide the design and processing of BCC HEAs.

 

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