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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 assessment of the Co-Ta system
(2018-12)
The Co-Ta system has been reviewed and the thermodynamic description was re-assessed in the present work.
DFT (density functional theory) calculations considering spin polarization were performed to obtain the energies
for ...