Thermodynamic analysis of the topologically close packed σ phase in the Co Cr system
Source abstract
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.
Source: europepmc · Quality: candidate unverified · Source record ↗
Research context
OpenAlex topics: Intermetallics and Advanced Alloy Properties · Metallurgical and Alloy Processes · Advanced materials and composites
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
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