Thermodynamic Modeling of the Bi-Se and Bi-Te Binary Systems

IF 1.5 4区材料科学 Q4 CHEMISTRY, PHYSICAL Journal of Phase Equilibria and Diffusion Pub Date : 2024-02-23 DOI:10.1007/s11669-024-01093-z

Jiaqiang Zhou, Jiong Wang, Biao Hu, Dongyu Cui

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Abstract

Thermodynamic descriptions of the Bi-Se and Bi-Te systems have been developed using the CALculation of PHAse Diagrams (CALPHAD) method based on the experimental data available in the literature. The liquid phases were described by the associated solution model for the Bi-Se and Bi-Te systems with Bi₂Se₃ and Bi₂Te₃ as associates, respectively. The intermetallics Bi₂Se₃, Bi₃Se₄, Bi₈Se₉, BiSe, Bi₈Se₇, Bi₄Se₃, Bi₃Se₂, Bi₄Te₅, Bi₈Te₉, BiTe, Bi₄Te₃, Bi₂Te and Bi₇Te₃ were treated as stoichiometric compounds while Bi₂Te₃ was modeled by the sublattice model based on its homogeneity range and crystal structure. A set of self-consistent thermodynamic parameters for the Bi-Se and Bi-Te systems was obtained. Comparisons between the calculated results and experimental data available in the literature show that the most reliable experimental information can be satisfactorily accounted for by the present modeling.

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双硒和双碲二元体系的热力学模型

根据文献中提供的实验数据，使用 PHAse 图表计算（CALPHAD）方法对 Bi-Se 和 Bi-Te 系统进行了热力学描述。液相由分别以 Bi2Se3 和 Bi2Te3 为伴生体的 Bi-Se 和 Bi-Te 系统的相关溶液模型来描述。金属间化合物 Bi2Se3、Bi3Se4、Bi8Se9、BiSe、Bi8Se7、Bi4Se3、Bi3Se2、Bi4Te5、Bi8Te9、BiTe、Bi4Te3、Bi2Te 和 Bi7Te3 被视为化学计量化合物，而 Bi2Te3 则根据其均匀性范围和晶体结构采用亚晶格模型进行建模。得到了一套自洽的 Bi-Se 和 Bi-Te 系统热力学参数。将计算结果与文献中的实验数据进行比较后发现，目前的模型可以令人满意地解释最可靠的实验信息。

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来源期刊

Journal of Phase Equilibria and Diffusion 工程技术-材料科学：综合

CiteScore

2.50

自引率

7.10%

发文量

审稿时长

1 months

期刊介绍： The most trusted journal for phase equilibria and thermodynamic research, ASM International''s Journal of Phase Equilibria and Diffusion features critical phase diagram evaluations on scientifically and industrially important alloy systems, authored by international experts. The Journal of Phase Equilibria and Diffusion is critically reviewed and contains basic and applied research results, a survey of current literature and other pertinent articles. The journal covers the significance of diagrams as well as new research techniques, equipment, data evaluation, nomenclature, presentation and other aspects of phase diagram preparation and use. Content includes information on phenomena such as kinetic control of equilibrium, coherency effects, impurity effects, and thermodynamic and crystallographic characteristics. The journal updates systems previously published in the Bulletin of Alloy Phase Diagrams as new data are discovered.