On the Interactive Use of the Method of Constrained Equilibria in FactSage

IF 1.5 4区材料科学 Q4 CHEMISTRY, PHYSICAL Journal of Phase Equilibria and Diffusion Pub Date : 2024-09-19 DOI:10.1007/s11669-024-01141-8

Klaus Hack, Pertti Koukkari, Moritz to Baben

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Abstract

The method of constrained equilibria has already found extensive use for a good number of years in conjunction with the programmers library ChemApp and freely adaptable ASCII based thermodynamic datafiles. In the present paper a method is demonstrated which permits the application of this method in the framework of the Integrated Thermodynamic Databank System (ITDS) FactSage. Both, modules which interact with the databases and modules which carry out thermodynamic calculations are used, thus emphasizing the aspect of integration in the ITDS. In the paper a link will be established between original thoughts by J.W. Gibbs concerning the definition of the components of a system and kinetic inhibitions in the system and the method of constrained equilibria as such. Furthermore, reference is made to Mats Hillerts use of driving forces in complex (non-)equilibrium cases. A number of application cases with different degrees of complexity will be demonstrated. These range from partially or fully constrained complex equilibrium calculations to phase diagrams with new types of axis variables.

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论 FactSage 中受限均衡法的互动使用

多年来，约束平衡法已经与程序员库 ChemApp 和可自由改编的基于 ASCII 的热力学数据文件结合在一起得到了广泛的应用。本文展示了一种方法，该方法可以在综合热力学数据库系统（ITDS）FactSage 的框架内应用。本文既使用了与数据库交互的模块，也使用了进行热力学计算的模块，从而强调了 ITDS 系统的集成性。本文将在吉布斯（J.W. Gibbs）关于系统成分定义和系统中动力学抑制的原始思想与约束平衡方法之间建立联系。此外，还参考了 Mats Hillerts 在复杂（非）平衡情况下对驱动力的使用。我们将展示一些具有不同复杂程度的应用案例。这些案例包括部分或完全受约束的复杂平衡计算，以及带有新型轴变量的相图。

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.