Application of the OpenCalphad software to optimization of the Au-Mg system

IF 1.9 3区材料科学 Q4 CHEMISTRY, PHYSICAL

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2025-05-12 DOI:10.1016/j.calphad.2025.102835

Wojciech Gierlotka , Adam Dębski , Władysław Gąsior , Roman Dębski , Magda Pęska , Marek Polański

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引用次数: 0

Abstract

Ab initio calculations were used to determine the energy of formation, the molar specific heat at constant pressure of intermetallic phases, the change in the enthalpy of mixing of liquid solutions, and the phase equilibrium diagram for the gold-magnesium system. The calculations of the mixing enthalpy change of liquid Au-Mg solutions were conducted with the use of the VASP program and the density functional method (DFT), the parameterized pseudopotential functional of the general gradient approximation (GGA), the projector-amplified wave method (PAW), the ab initio molecular dynamics method (AIMD) and the Miedema model.

The calculated thermodynamic data, combined with existing literature on phase equilibria, were utilized to optimize the binary Au-Mg system. The thermodynamic optimization was performed using the OpenCalphad software. The resulting consistent set of Gibbs energies can serve as a reliable foundation for future research and development involving this binary system and for modeling the phase equilibria for the multicomponent systems with Au and Mg components.

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OpenCalphad软件在Au-Mg体系优化中的应用

采用从头算法测定了金-镁体系的生成能、恒压摩尔比热、液相混合焓变和相平衡图。采用VASP程序和密度泛函法（DFT）、一般梯度近似的参数化伪势泛函法（GGA）、投影放大波法（PAW）、从头算分子动力学法（AIMD）以及Miedema模型计算了Au-Mg溶液的混合焓变。利用计算得到的热力学数据，结合已有的相平衡文献，对二元Au-Mg体系进行了优化。利用OpenCalphad软件进行热力学优化。所得到的一致的吉布斯能量集可以为涉及该二元系统的未来研究和开发以及具有Au和Mg组分的多组分系统的相平衡建模提供可靠的基础。

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

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.