铟硒二元体系相位稳定性的第一原理评估

IF 1.5 4区材料科学 Q4 CHEMISTRY, PHYSICAL

Journal of Phase Equilibria and Diffusion Pub Date : 2024-04-23 DOI:10.1007/s11669-024-01109-8

Michael Widom

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引用次数: 0

摘要

铟硒二元合金体系呈现出一些不同寻常的特征，对晶体学和热力学的预期提出了挑战。我们将第一原理总能量计算与简单的热力学建模相结合，以解决两个关键点。首先，我们评估了沿贝恩路径的能量，以解释对称性相同的 α-In（皮尔逊 tI2 型）和 β-In3Sn（也是皮尔逊 tI2 型）相之间的不连续转变。其次，我们证明了固溶相 β-In3Sn 和 γ-InSn4 （皮尔逊类型 hP1）只存在于高温下，它们在低温下表现出共晶分解。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

First Principles Evaluation of Phase Stability in the In-Sn Binary System

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First Principles Evaluation of Phase Stability in the In-Sn Binary System

The In-Sn binary alloy system exhibits several unusual features that challenge crystallographic and thermodynamic expectations. We combine first principles total energy calculation with simple thermodynamic modeling to address two key points. First, we evaluate energies along the Bain path to interpret the discontinuous transition between the phases α-In (Pearson type tI2) and β-In₃Sn (also Pearson type tI2) that are identical in symmetry. Second, we demonstrate that the solid solution phases β-In₃Sn and γ-InSn₄ (Pearson type hP1) exist at high temperatures only, and they exhibit eutectoid decompositions at low temperatures.

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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.