Browsing Computational File Repository by Subject "DFT-CEF"

Now showing items 1-1 of 1

    • CALPHAD description of the Mo–Re system focused on the sigma phase modeling 

      R. Mathieu; N. Dupin; J.-C. Crivello; K. Yaqoob; A. Breidi; J.-M. Fiorani; N. David; J.-M. Joubert
      The phase equilibria and thermodynamic properties of the Mo–Re system are studied by combining first-principle and CALPHAD approach. The mixing enthalpies in the bcc and hcp solution phases are estimated by first-principle ...