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Updated: Jan 6, 2026

Methods of Ex Situ and In Situ Investigations of Structural Transformations: The Case of Crystallization of Metallic Glasses
Published on: June 7, 2018
Thermodynamic analysis of the topologically close packed σ phase in the Co-Cr system
Peisheng Wang1,2, Matthew C Peters1, Ursula R Kattner2
1Center for Hierarchical Materials Design (CHiMaD), Northwestern University, 2205 Tech Drive, Evanston, IL 60208, USA.
Abstract:
Density functional theory (DFT) calculations show that it is essential to consider the magnetic contribution to the total energy for the end-members of the σ phase. A more straightforward method to use the DFT results in a CALPHAD (Calculation of phase diagrams) description has been applied in the present work. It was found that only the results from DFT calculations considering spin-polarization are necessary to obtain a reliable description of the σ phase. The benefits of this method are: the DFT calculation work can be reduced and the CALPHAD description of the magnetic contribution is more reliable. A revised thermodynamic description of the Co-Cr system is presented which gives improved agreement with experimental phase boundary data for the σ phase.
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