Thermodynamic assessment of the PdRhRu system using calphad and first-principles methods

To predict the thermodynamic properties of these PGM fission products, a thermodynamic modeling is being developed on the ternary PdRhRu system using the Calphad method. Because experimental thermodynamic data are scarce, Special Quasirandom Structures coupled with Density Functional Theory methods were used to calculate mixing enthalpy data in the solid solutions. The resulting thermodynamic description based on only binary interaction parameters is in good agreement with the few data on the ternary system.