Thermodynamic Assessment of the Bi-Sm and Ge-Sm Systems Supported by First-Principles Calculation

IF 2 4区材料科学 Q4 CHEMISTRY, PHYSICAL

Journal of Phase Equilibria and Diffusion Pub Date : 2025-11-26 DOI:10.1007/s11669-025-01220-4

K. Bouzgou, Y. Djaballah, I. Aggoun, H. Righi, R. Beddiaf, A. Belgacem Bouzida

引用次数: 0

Abstract

The Bi-Sm and Ge-Sm systems have been optimized using calculation of phase diagrams (Calphad) method, coupled with first-principles calculations using density functional theory (DFT), to evaluate the thermodynamic parameters of the liquid and solid solutions phases and the intermetallic compounds within both systems. Each system contains five intermetallic phases: Bi₂Sm, BiSm, Bi₃Sm₄, Bi₃Sm₅, BiSm₂, Ge₃Sm₅, Ge₄Sm₅, GeSm, Ge₅Sm₃ and Ge₃Sm₂. All intermediate phases are stoichiometric, and their enthalpies of formation are computed with VASP code. The liquid excess Gibbs energy is described by the associate model, while the primary solid solutions for both systems are modelled using the Redlich–Kister polynomial.

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基于第一性原理计算的Bi-Sm和Ge-Sm体系热力学评价

利用相图计算（calphhad）方法，结合密度泛函理论（DFT）第一性原理计算，对Bi-Sm和Ge-Sm体系进行了优化，以评估两种体系中液相和固相以及金属间化合物的热力学参数。每个系统包含五个金属间相：Bi₂Sm， BiSm, Bi₃Sm₄，Bi₃Sm₅，BiSm₂，Ge₃Sm₅，Ge₄Sm₅，GeSm， Ge₅Sm₃和Ge₃Sm₂。所有的中间相都是化学计量的，它们的生成焓是用VASP程序计算的。液体的过量吉布斯能量用关联模型来描述，而两个体系的主要固解用Redlich-Kister多项式来建模。

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

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.