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The current state of the compound energy formalism (CEF) to model ordering and the technique to handle short range ordering (SRO) were discussed. Although there are some methods which allow better treatment for SRO, such as the cluster variation method (CVM) or the Monte Carlo method (MC), these methods are difficult to handle in multi-component systems because of their complexity. In the compound...
The updated thermodynamic evaluation of the yttrium–oxygen (Y–O) system is presented. Thermodynamic model parameters of all phases, i.e., liquid, α-Y, β-Y, α- Y 2 O 3 and β- Y 2 O 3 , have been derived by the least-squares minimization procedure using Thermo-Calc ® software. The backward compatibility of the refined parameters with experimental data has been...
The thermodynamic database for the ZrO 2 –Nd 2 O 3 –Al 2 O 3 system is derived using the Calphad approach. The compound energy formalism and two-sublattice ionic liquid model are applied for phase descriptions in the system. Thermodynamic parameters for the ZrO 2 –Nd 2 O 3 and Nd 2 O 3 –Al 2 O 3 systems...
A preliminary thermodynamic assessment of the Ir–Nb system, one of the key binary systems of the Ir-based refractory superalloys, has been performed by combining ab initio calculations and the CALPHAD (CALculation of PHAse Diagrams) technique. The ground-state formation enthalpies have been calculated by the full-potential linearized augmented plane wave method. The free energies at finite temperatures...
A thermodynamic database for the ZrO 2 –Y b 2 O 3 –Al 2 O 3 system is derived based on literature data for experimental isothermal sections at 1250 and 1650 °C, solidus and liquidus surfaces and vertical sections. The compound energy formalism and two-sublattice partially ionic liquid model are applied for phase descriptions in the system. Thermodynamic parameters...
Hillert’s choice of a reference surface for the (A,B)a(C,D)c solution has vital advantages: the corresponding contribution to the Gibbs energy of a phase is straightforward to calculate; the surface is geometrically simple; it is continuously differentiable; the method can easily be generalized for multicomponent phases with any number of sublattices regardless of whether a component resides in one...
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