Browsing Computational File Repository by Author "Kattner, Ursula R"

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    • Al-Fe Thermodynamic Assessment 

      Sundman, Bo; Ohnuma, Ikuo; Dupin, Nathalie; Kattner, Ursula R; Fries, Suzana G. (2013-03-28)
      The Al–Fe system is important for many alloys and the new interest in iron aluminides makes it necessary to improve the modeling of the different ordered forms on the body-centered cubic lattice in this system. This has ...

    • 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 ...