First-principles and CALPHAD-type study of the Ir-Mo and Ir-W systems

First-principles and CALPHAD-type study of the Ir-Mo and Ir-W systems

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This study presents Sharpening Products the thermodynamic modeling of the Ir-Mo and Ir-W systems by means of the CALPHAD (CALculation of PHAse Diagrams) approach supported with the first-principles calculations.A critical evaluation of the phase equilibria and the thermodynamic property data in literature was conducted for both systems.Due to the lack of experimental data, the first-principles calculations Brackets were applied to obtain the enthalpies of the solid and intermetallic phases.The thermodynamic parameters were assessed using the PARROT module of Thermo-Calc.

A set of self-consistent parameters for the Ir-Mo and Ir-W systems was obtained after the optimization.Satisfactory agreement between the calculated results and the experimental data, including phase equilibria and thermodynamic properties was achieved.