Applying the Effective Bond Energy Formalism (EBEF) to Describe the Sigma (σ) Phase in the Co-Cr-Ni-Re System

IF 1.5 4区材料科学 Q4 CHEMISTRY, PHYSICAL

Journal of Phase Equilibria and Diffusion Pub Date : 2023-12-30 DOI:10.1007/s11669-023-01079-3

Júlio César Pereira dos Santos, Sean Griesemer, Nathalie Dupin, Ursula R. Kattner, Chuan Liu, Daniela Ivanova, Thomas Hammerschmidt, Suzana G. Fries, Chris Wolverton, Carelyn E. Campbell

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引用次数: 0

Abstract

Proper descriptions of Topologically Closed-Packed (TCP) phases in thermodynamic databases are essential to adequately design new alloys. Thus, the recently introduced Effective Bond Energy Formalism (EBEF) is used in this work to describe the sigma (σ) phase in the Co-Cr-Ni-Re system. The EBEF is applied to a five-sublattice (5-SL) thermodynamic model consistent with its crystal structure and its implementation was supported by new data from Density Functional Theory (DFT). The Matrix Inversion Method is described and used to automate the generation of the EBEF parameters. Good descriptions of the ternary systems are obtained even without any ternary parameters for any of the phases. This is the first time that an EBEF description of a quaternary TCP phase is established using the SGTE descriptions for the pure elements.

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应用有效键能形式主义 (EBEF) 描述 Co-Cr-Ni-Re 体系中的西格玛 (σ) 相

摘要在热力学数据库中正确描述拓扑封闭堆积（TCP）相对于充分设计新合金至关重要。因此，本研究采用最近引入的有效键能形式主义（EBEF）来描述 Co-Cr-Ni-Re 体系中的σ（σ）相。EBEF 适用于与其晶体结构一致的五子晶格 (5-SL) 热力学模型，其实施得到了密度泛函理论 (DFT) 新数据的支持。介绍了矩阵反演法，并将其用于自动生成 EBEF 参数。即使没有任何相的三元参数，也能获得三元体系的良好描述。这是首次使用纯元素的 SGTE 描述建立四元 TCP 相的 EBEF 描述。

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.