Now showing items 1-2 of 2

    • Thermodynamic analysis of the topologically close packed σ phase in the Co-Cr system 

      Wang, Peisheng; Peters, Matthew C.; Kattner, Ursula R.; Choudhary, Kamal; Olson, Gregory B (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 

      Wang, Peisheng; Koßmann, Jörg; Kattner, Ursula R; Palumbo, Mauro; Hammerschmidt, Thomas; Olson, Gregory B (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 ...