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
Abstract
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.
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.
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