Thermodynamic modeling of the Mo-Ni system

Thermodynamic stability of the MoNi2 and MoNi8 compounds has been discussed in detail, and decision about their inclusion in thermodynamic assessment of the Mo-Ni system has been made. Enthalpies of formation of all Mo-Ni intermetallic compounds have been determined with the help of DFT calculations whereas enthalpies of mixing in the solid solutions are estimated using special quasi-random structures. Experimental phase equilibria information gathered in our recent partial investigation of the Mo-Ni system has been incorporated and thermodynamic reassessment of the Mo-Ni system has been performed with the help of the CALPHAD method. The calculated Mo-Ni phase diagram showed good agreement with selected experimental information.