Browsing CALPHAD Assessments by Subject "DFT"
Now showing items 1-2 of 2
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Thermodynamic analysis of the topologically close packed σ phase in the Co-Cr system
(2019-11)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 ... -
Thermodynamic analysis of the W–Co–Cr system supported by ab initio calculations and verified with quaternary data
The present work aims at assessing the W–Co–Cr system with focus on including the ternary R-phase in the thermodynamic description. Enthalpies of formation at 0 K of all considered R-phase end-members are calculated using ...