The thermodynamic properties of the Re-Y binary system were modeled by complimenting the CALculation of PHAse Diagram (CALPHAD) method with first-principles calculations. Hcp and bcc solid solution phases were predicted from first-principles calculations to have positive enthalpies of mixing, indicating the existence of a miscibility gap. Heat capacity, entropy of formation, and enthalpy of formation as a function of temperature were predicted by first-principles calculations for Re2Y using the supercell method with the quasi-harmonic approximation. Together with the experimental data in the literature, a complete thermodynamic description for this binary system was developed. To predict the properties of the Ni-Re-Y system, the Ni-Re system was remodeled to be consistent with the current thermodynamic database and combined with the Ni-Y system from the literature and the Re-Y system from the current work. An isothermal section and the liquidus projection are presented.
All Science Journal Classification (ASJC) codes
- Mechanics of Materials
- Mechanical Engineering
- Metals and Alloys
- Materials Chemistry