Thermodynamic assessment of the sulfur and the nickel-sulfur systems

IF 1.9 3区材料科学 Q4 CHEMISTRY, PHYSICAL

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2025-03-16 DOI:10.1016/j.calphad.2025.102821

Wenhao Ma , Julian Gebauer , Andreas Klaus Czerny , Maryam Rahimi Chegeni , Isabella Gallino , Ralf Busch , Hans Jürgen Seifert

引用次数: 0

Abstract

The sulfur and the nickel-sulfur binary systems are important in many fields. In this work, the pure sulfur is remodeled within the framework of the third-generation database approach from 0 K to above the melting point. Likewise, a new thermodynamic dataset is developed for the nickel sulfur binary system. The new thermodynamic dataset provides a reliable description of all relevant intermetallic and non-stoichiometric phases. The supercooled liquid described using the two-state liquid model is considered more realistic. An assessment on the sulfur solubility in FCC nickel is also conducted in this work. The calculated phase diagram, thermodynamic and thermophysical data show good agreement with the literature.

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硫和镍-硫体系的热力学评价

硫和镍硫二元体系在许多领域都很重要。在这项工作中，纯硫在第三代数据库方法的框架内从0 K到熔点以上进行了重塑。同样地，我们开发了一个新的镍硫二元体系热力学数据集。新的热力学数据集提供了所有相关金属间相和非化学计量相的可靠描述。用两态液体模型描述过冷液体被认为更真实。本文还对FCC镍中硫的溶解度进行了评价。计算得到的相图、热力学和热物理数据与文献吻合较好。

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.