Identifying independent components and internal process order parameters in nonequilibrium multicomponent nonstoichiometric compounds

IF 1.9 3区材料科学 Q4 CHEMISTRY, PHYSICAL

Calphad-computer Coupling of Phase Diagrams and Thermochemistry Pub Date : 2025-03-01 DOI:10.1016/j.calphad.2025.102807

Yanzhou Ji , Yueze Tan , Long-Qing Chen

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引用次数: 0

Abstract

In CALPHAD-type thermodynamic databases, nonstoichiometric compounds are typically described by sublattice models where the sublattice site fractions represent the occupation probability of different atomic, ionic or defect species on different sublattices. Here, we develop a general procedure and corresponding linear algebra tools for converting the sublattice site fractions to a combination of independent component compositions and internal process order parameters describing the extent of internal atomic exchange, electronic redox and defect generation reactions. We apply them to a number of nonstoichiometric phases in thermodynamic databases and literature. The general procedure can be applied to constructing thermodynamic databases in terms of internal process order parameters for nonstoichiometric phases in multicomponent systems such as high-entropy oxides and alloys, which can be utilized to model their kinetics of nonequilibrium processes and microstructure evolution.

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鉴定非平衡多组分非计量化合物的独立组分和内部过程序参数

在calphad型热力学数据库中，非化学计量化合物通常由亚晶格模型描述，其中亚晶格位点分数代表不同原子、离子或缺陷物质在不同亚晶格上的占据概率。在这里，我们开发了一个通用程序和相应的线性代数工具，用于将亚晶格位点分数转换为独立成分组成和描述内部原子交换，电子氧化还原和缺陷生成反应程度的内部过程顺序参数的组合。我们将它们应用于热力学数据库和文献中的一些非化学计量相。一般程序可用于构建多组分系统（如高熵氧化物和合金）中非化学计量相的内部过程顺序参数热力学数据库，该数据库可用于模拟其非平衡过程动力学和微观结构演化。

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.