优化热力学参数的新算法：银-钯和喇-钴体系的应用

IF 1.9 3区材料科学 Q4 CHEMISTRY, PHYSICAL

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2025-03-03 DOI:10.1016/j.calphad.2025.102810

Xinyi Zhang , Liang Zhang , Taibai Fu , Jiangxing Wang , Bo Wang , Ziqing Xie , Yuling Liu , Yong Du

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引用次数: 0

摘要

介绍了一种优化二元系统热力学参数的新算法。与传统算法一般为单目标、需要大量人工测试不同，该算法针对不同类型的实验数据构建了多目标优化。然后，利用加权和法将多目标优化问题转化为单目标优化问题，用Barzilai-Borwein方法求解。该算法的主要优点是不需要对初始值的选择进行限制。最后，将该算法应用于Ag-Pd和La-C体系的热力学参数优化。计算结果较好地再现了这两种体系的实验相图和热力学性质。

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A new algorithm to optimize thermodynamic parameters: Application to the Ag-Pd and La-C systems

A new algorithm for optimizing thermodynamic parameters of binary systems is introduced. Unlike traditional algorithms that are commonly single-objective and need extensive manual testing, this algorithm constructs a multi-objective optimization for different types of experimental data. Then, by using weighted sum method, the multi-objective optimization problem is transformed into a single-objective optimization, which is solved by Barzilai-Borwein method. The key advantage of this algorithm is that no restrictions on the selection of initial values are needed. Finally, this algorithm is applied to optimize the thermodynamic parameters in the Ag-Pd and La-C systems. The experimental phase diagrams and thermodynamic properties in these two systems are satisfactorily reproduced by the present calculation.

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来源期刊

Calphad-computer Coupling of Phase Diagrams and Thermochemistry 化学-热力学

CiteScore

4.00

自引率

16.70%

发文量

审稿时长

2.5 months

期刊介绍： The design of industrial processes requires reliable thermodynamic data. CALPHAD (Computer Coupling of Phase Diagrams and Thermochemistry) aims to promote computational thermodynamics through development of models to represent thermodynamic properties for various phases which permit prediction of properties of multicomponent systems from those of binary and ternary subsystems, critical assessment of data and their incorporation into self-consistent databases, development of software to optimize and derive thermodynamic parameters and the development and use of databanks for calculations to improve understanding of various industrial and technological processes. This work is disseminated through the CALPHAD journal and its annual conference.