Advances in CALPHAD Methodology for Modeling Hydrides: A Comprehensive Review

IF 1.5 4区 材料科学 Q4 CHEMISTRY, PHYSICAL
M. Palumbo, E. M. Dematteis, L. Fenocchio, G. Cacciamani, M. Baricco
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引用次数: 0

Abstract

Hydrides enable handling hydrogen at low pressure and near room temperature, offering higher volumetric densities than compressed or liquid hydrogen and enhancing safety. The CALPHAD method, rooted in the principles of thermodynamics, offers a systematic approach for predicting phase equilibria and thermodynamic properties in multicomponent materials. This comprehensive review paper aims to provide a detailed overview of the application of the CALPHAD method in the realm of metallic and complex hydrides. After an introduction to the fundamental thermodynamic aspects of hydrides, key elements of applying the CALPHAD method to model metal-hydrogen systems and complex hydrides are discussed. Subsequently, recent publications are reviewed, highlighting key findings and recent progresses in the field. Finally, the challenges that must be overcome to achieve further progress in this area are explored.

Abstract Image

用于模拟氢化物的 CALPHAD 方法的进展:全面回顾
氢化物可以在低压和接近室温的条件下处理氢气,与压缩氢气或液态氢相比,氢化物的体积密度更高,安全性也更强。CALPHAD 方法植根于热力学原理,为预测多组分材料的相平衡和热力学性质提供了一种系统方法。本综述论文旨在详细概述 CALPHAD 方法在金属和复杂氢化物领域的应用。在介绍了氢化物的基本热力学方面之后,讨论了应用 CALPHAD 方法建立金属氢系统和复杂氢化物模型的关键要素。随后,回顾了近期发表的文章,重点介绍了该领域的主要发现和最新进展。最后,探讨了为在该领域取得进一步进展而必须克服的挑战。
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来源期刊
Journal of Phase Equilibria and Diffusion
Journal of Phase Equilibria and Diffusion 工程技术-材料科学:综合
CiteScore
2.50
自引率
7.10%
发文量
70
审稿时长
1 months
期刊介绍: The most trusted journal for phase equilibria and thermodynamic research, ASM International''s Journal of Phase Equilibria and Diffusion features critical phase diagram evaluations on scientifically and industrially important alloy systems, authored by international experts. The Journal of Phase Equilibria and Diffusion is critically reviewed and contains basic and applied research results, a survey of current literature and other pertinent articles. The journal covers the significance of diagrams as well as new research techniques, equipment, data evaluation, nomenclature, presentation and other aspects of phase diagram preparation and use. Content includes information on phenomena such as kinetic control of equilibrium, coherency effects, impurity effects, and thermodynamic and crystallographic characteristics. The journal updates systems previously published in the Bulletin of Alloy Phase Diagrams as new data are discovered.
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