Thermodynamic description of the Al-Li-Zn system

The Al-Li-Zn system was critically assessed using the CALPHAD technique. The solution phases (liquid, bcc, fcc and hcp) were described by the substitutional solution model. The compounds Al₂Li₃ and Al₄Li₉ in the Al-Li system had homogeneity ranges of Zn and were treated as (Al,Zn)₂Li₃ and (Al,Zn)₄Li₉ in the Al-Li-Zn system, respectively. The compounds αLi₂Zn₃, βLi₂Zn₃, αLi₂Zn₅, βLi₂Zn₅ and αLiZn₄ in the Li-Zn system had no solubility of the third component Al in the Al-Li-Zn system. A two-sublattice model (Al,Li,Zn)_0.2(Al,Li,Zn)_0.8 was applied to describe the compound βLiZn₄ in the Al-Li-Zn system in order to cope with the order-disorder transition between hexagonal close-packed solution (hcp-A3) and βLiZn₄ with the Mg-type structure. The ternary compound τ₂ with a NaTl-type structure (B32) had the same structure with the compounds AlLi in the binary Al-Li system and LiZn in the binary Li-Zn system. In the present work, the three compounds AlLi, LiZn and τ₂ were treated as one phase by a two-sublattice model (Al,Li,Zn)_0.5(Al,Li,Zn)_0.5 in order to cope with the order-disorder transition between B32(AlLi, LiZn and τ₂) and body-centered cubic solid solution (bcc-A2). The ternary intermetallic compounds τ₁ and τ₃ in the Al-Li-Zn system were treated as the formula Li(Al,Zn)₂ and (AlLi,Zn)Zn₃, respectively. A set of self-consistent thermodynamic parameters describing the Gibbs energy of each individual phase as a function of composition and temperature in the Al-Li-Zn system was obtained.     

Thermodynamic assessment of the Pt–Si binary system

The Pt–Si binary system was thermodynamically assessed using the CALPHAD method based on the available experimental data from the literature. The solution phases, including Liquid, Fcc_A1 (Pt) and Diamond_A4 (Si), were treated as substitutional solution phases, of which the excess Gibbs energies were expressed with Redlich–Kister polynomial functions. Meanwhile, the intermetallic compounds, PtSi, Pt₆Si₅, Pt₂Si, Pt₁₇Si₈, Pt₅Si₂, Pt₃Si and Pt₂₅Si₇, were modeled as stoichiometric compounds. Subsequently, a set of self-consistent thermodynamic parameters formulating the Gibbs energies of various phases were obtained and the calculated values of phase diagram and thermodynamics were found to be in reasonable agreement with experimental data.     

Thermodynamic Evaluation of Liquid Cd Cathode Containing U and Pu

In our previous study, a mixture of U and Pu was recovered in liquid Cd cathode from molten salt under various conditions of the U:Pu ratio. Two important things were observed. The first was that three kinds of precipitated phase had been detected in the saturated liquid Cd cathode, such as a U metal and two kinds of U-Pu-Cd compound. The compositions of the compounds were roughly (U+Pu):Cd = 1:11 and (U+Pu):Cd = 1:6. The second was that the U metal had selectively precipitated in the saturated liquid Cd cathode under the condition that the U:Pu ratio is higher than about 0.8 in the liquid Cd phase. In the present study, phase diagrams were evaluated by the CALPHAD method on the liquid Cd cathode containing U and Pu. The U-Pu-Cd compounds were modeled as MCd11-type and MCd6-type, respectively, based on the reported binary phase diagrams of U-Cd and Pu-Cd. The calculated result reasonably agreed with the experimental observations. The variations in the U and Pu activities were estimated along with the U:Pu ratio, which is related to the precipitation of various phases in the liquid Cd cathode.     

Phase equilibria calculation of LaI3-MI （M=Na, K, Cs） binary systems

The Gibbs energies of liquid phases in the LaI3-MI (M=Na, K, Cs) systems were described by the modified quasi-chemical model. From the measured phase equilibrium data of these binary systems, a set of thermodynamic functions were optimized by using the CAL-PHAD technique. The enthalpy of mixing and the interaction parameter of the liquid phase were predicted from known data for the LaI3-MI systems.     

A brief history of CALPHAD

Some 35 years ago, Larry Kaufman and Himo Ansara provided the stimulus to bring together a small number of scientists who were working on the calculation of alloy phase diagrams using as basis the required consistency of experimental thermodynamic and phase boundary data. This group represented the origins of CALPHAD and of subsequent developments concerned with computer coupling of phase diagrams and thermochemistry. From those origins, the “CALPHAD Method” has become a successful and widely applied tool in all areas of materials development.     

Thermodynamic Modeling of the Succinonitrile-Water System

Succinonitrile-water (SCN-H₂O) system is a widely used transparent metallic alloy system due to its analog solidification behavior to metals. In the present work, Gibbs energy of pure succinonitrile was derived utilizing temperature as well as enthalpy of transformations, and temperature dependencies of heat capacity available in the literature. The phase diagram for the binary SCN-H₂O system was assessed via the CALPHAD approach using phase equilibrium data available in the literature. Self-consistent thermodynamic parameters were obtained. A good agreement between the experimental and calculated data for the phase diagram has been achieved. The present work contributes to the development of the thermodynamic database of the SCN-H₂O system that can be incorporated into thermodynamic and kinetic codes for computational simulations.