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

Journal of Phase Equilibria and Diffusion, ISSN: 1863-7345, Vol: 45, Issue: 3, Page: 330-357
2024
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Article Description

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.

Bibliographic Details

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

Springer Science and Business Media LLC

Physics and Astronomy; Materials Science

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