Thermodynamic Modeling of the Te-X (X = Gd, Dy, Ho) Binary Systems Combined with the First-Principles Method

IF 1.5 4区材料科学 Q4 CHEMISTRY, PHYSICAL Journal of Phase Equilibria and Diffusion Pub Date : 2023-07-27 DOI:10.1007/s11669-023-01051-1

Dongyu Cui, Jiong Wang, Jiaqiang Zhou

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引用次数: 1

Abstract

Thermodynamic databases are essential to understanding alloy properties and guiding materials design. In this work, the mixing enthalpies of the liquid phase in the Gd-Te, Dy-Te and Ho-Te binary systems are calculated using Ab-initio Molecular Dynamics (AIMD) simulations and the thermodynamic parameters are determined using the CALculation of PHAse Diagrams (CALPHAD) method combined with the phase equilibrium data and thermodynamic data. The associated solution model is employed to describe the liquid phase of these systems. The sublattice model (Gd,Te)_0.0296(Gd)_0.4(Te)_0.5714, (Dy,Te)_0.0286(Dy)_0.4286(Te)_0.5714 and (Ho,Te)_0.5(Te)_0.5 are utilized to describe Gd₂Te₃, Dy₂Te₃ and HoTe, respectively. The line compounds, i.e. GdTe, DyTe, and DyTe₂, are modeled using the stoichiometric model. The calculated results can describe the experimental and thermodynamic information reported in the literature. In addition, the existence of a liquid-liquid separation in the Dy-rich side in the Dy-Te binary system is proposed in this work.

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结合第一性原理方法的Te-X (X = Gd, Dy, Ho)二元系统热力学建模

热力学数据库是了解合金性能和指导材料设计必不可少的。本文采用Ab-initio分子动力学(AIMD)模拟计算了Gd-Te、Dy-Te和Ho-Te二元体系的液相混合焓，并结合相平衡数据和热力学数据，采用相图计算(CALPHAD)方法确定了热力学参数。采用关联溶液模型来描述这些体系的液相。分别采用子晶格模型(Gd,Te)0.0296(Gd)0.4(Te)0.5714、(Dy,Te)0.0286(Dy)0.4286(Te)0.5714和(Ho,Te)0.5(Te)0.5来描述Gd2Te3、Dy2Te3和HoTe。线化合物，即GdTe, DyTe和DyTe2，使用化学计量模型建模。计算结果可以描述文献中报道的实验和热力学信息。此外，本文还提出了在镝-碲二元体系中富镝侧存在液-液分离现象。

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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.