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

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

doi:10.1007/s11669-023-01079-3

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

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

^*Corresponding author for this work

Materials Science and Engineering

Research output: Contribution to journal › Article › peer-review

1 Scopus citations

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.

Original language	English (US)
Pages (from-to)	330-357
Number of pages	28
Journal	Journal of Phase Equilibria and Diffusion
Volume	45
Issue number	3
DOIs	https://doi.org/10.1007/s11669-023-01079-3
State	Published - Jun 2024

Keywords

DFT calculation
calphad
co-based superalloys
effective bond energy formalism
sigma phase

ASJC Scopus subject areas

Condensed Matter Physics
Metals and Alloys
Materials Chemistry

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dos Santos, J. C. P., Griesemer, S., Dupin, N., Kattner, U. R., Liu, C., Ivanova, D., Hammerschmidt, T., Fries, S. G., Wolverton, C., & Campbell, C. E. (2024). 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, 45(3), 330-357. https://doi.org/10.1007/s11669-023-01079-3

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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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AU - Dupin, Nathalie

AU - Kattner, Ursula R.

AU - Liu, Chuan

AU - Ivanova, Daniela

AU - Hammerschmidt, Thomas

AU - Fries, Suzana G.

AU - Wolverton, Chris

AU - Campbell, Carelyn E.

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N2 - 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.

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

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