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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http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6774197 | PMC |
http://dx.doi.org/10.1016/j.intermet.2018.11.004 | DOI Listing |
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