Application of Holzapfel’s Analytic Expression for Approximating the Debye Heat Capacity Function in CALPHAD Databases

IF 1.7 4区材料科学 Q4 CHEMISTRY, PHYSICAL

Journal of Phase Equilibria and Diffusion Pub Date : 2025-07-03 DOI:10.1007/s11669-025-01201-7

Eli Brosh

引用次数: 0

Abstract

The Debye model for the heat capacity of solids is highly successful in modeling a wide variety of materials. Yet, it is not used in currently-developed CALPHAD (Calculation of Phase Diagrams) thermodynamic databases, just because it requires numerical integration and thus is inconvenient in implementation. Holzapfel et al. developed a simple closed-form approximation of the Debye model. The present work demonstrates the utility of Holzapfel’s expression for use in CALPHAD thermodynamic databases and software, with examples of modeling the Gibbs energy of the metallic elements Al and W. Advantages over previous work in CALPHAD modeling are pointed out.

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Holzapfel解析表达式在CALPHAD数据库中近似Debye热容函数中的应用

固体热容量的德拜模型在模拟各种各样的材料方面非常成功。但在目前开发的CALPHAD（计算相图）热力学数据库中没有使用，因为它需要数值积分，不方便实现。Holzapfel等人开发了Debye模型的一个简单的封闭近似。本文以金属元素Al和w的吉布斯能模型为例，说明了Holzapfel表达式在CALPHAD热力学数据库和软件中的应用。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

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

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.