Thermodynamic modeling of Cr–Nb and Zr–Cr with extension to the ternary Zr–Nb–Cr system

The total energies of Laves phases in the Cr–Nb and Zr–Cr systems have been calculated by the pseudo-potential VASP code with a full relaxation of all structural parameters. The special quasirandom structures (SQSs) have been constructed and their total energies have been calculated by the VASP code to predict the enthalpies of mixing for bcc and hcp solid solution phases. The phonon calculations for the C14 and C15 Laves phases have been performed to analyze the phase stability at elevated temperatures. The experimental study on the Zr–Cr system has been carried out at different temperatures to determine the phase boundaries. Based on these results, thermodynamic models of Cr–Nb and Zr–Cr with extension to the ternary Zr–Nb–Cr systems have been developed in this work by using the CALPHAD approach.     

A CALPHAD-type Young's modulus database of Ti-rich Ti–Nb–Zr–Mo system

Accurate Young's modulus is the necessity for the design of biomedical Ti alloys. A combinatorial method of the diffusion couple, nanoindentation, electron probe microanalysis (EPMA), and CALculation of PHAse Diagrams (CALPHAD) techniques has been utilized to construct the Young's modulus database of Ti alloys with various compositions in the present work. Two groups of body-centered cubic (bcc) Ti–Nb–Zr–Mo quaternary diffusion couples annealed at 1273 K for 25 h were experimentally prepared. Subsequently, the composition-dependent mechanical properties in the wide compositional range of Ti-based alloys were obtained by using EPMA and nanoindentation probes. Finally, on the basis of the measured Young's moduli in the present and previous work and the modeling parameters of Young's modulus of Ti–Nb–Zr system, the Young's modulus database of bcc Ti–Nb–Zr–Mo system was established through the CALPHAD approach. The CALPHAD-type database of bcc Ti–Nb–Zr–Mo system can provide the accurate Young's moduli of Ti alloys with wide compositions.     

Thermodynamic calculation of S−Sb system and Cu−S−Sb system

Sb₂S₃ and CuSbS₂ have been proposed as alternative earth-abundant absorber materials for thin-film solar cells. However, no thermodynamic study of the S−Sb binary system and the Cu−S−Sb ternary system were investigated. In this paper, The S−Sb system and the Cu−S−Sb system are calculated utilizing the so-called CALPHAD (CALculation of PHAse Diagrams) technique. Using TEM-EDS and XRD, Cu_0.9Sb₁S₂ is experimentally confirmed at the Cu₁Sb₁S₂ and Sb₂S₃ two-phases region in the isothermal section at 673 K of the Cu−S−Sb ternary system. Given the asymmetric shape and miscibility gap of the liquidus in the S−Sb phase diagram, the associate solution model for the liquid phase is adopted. The solution phases (liquid, bcc, fcc) are treated with the Redlich–Kister equation. The compounds S₃Sb₂, Cu₃SbS₃, Cu₁₂Sb₄S₁₃, CuSbS₂, and Cu₃SbS₄ are described as a stoichiometric compound. A set of self-consistent thermodynamic parameters of the S−Sb binary system and the Cu−S−Sb ternary system are obtained. The calculated results are in good agreement with the experimental data. This study provides a set of reliable thermodynamic parameters to the Cu−Sb−S thermodynamic database, and a cost-effective tool to design material synthesis experiments and manufacturing processes.     

Thermodynamic database of the phase diagrams in the Mg-Al-Zn-Y-Ce system

The Mg-Al-Zn-Y-Ce system is one of the key systems for designing high-strength Mg alloys. The purpose of the present article is to develop a thermodynamic database for the Mg-Al-Zn-Y-Ce multicomponent system to design Mg alloys using the calculation of phase diagrams （CALPHAD） method, where the Gibbs energies of solution phases such as liquid, fcc, bcc, and hcp phases were described by the subregular solution model, whereas those of all the compounds were described by the sublattice model. The thermodynamic parameters describing Gibbs energies of the different phases in this database were evaluated by fitting the experimental data for phase equilibria and thermodynamic properties. On the basis of this database, a lot of information concerning stable and metastable phase equilibria of isothermal and vertical sections, molar fractions of constituent phases, the liquidus projection, etc., can be predicted. This database is expected to play an important role in the design of Mg alloys.     

Al-Si-Mg三元合金的溶质分凝及其对凝固过程的影响

从热力学角度分析了三元合金凝固过程中的溶质分凝行为, 利用耦合热力学计算技术研究了Al-Si-Mg三元合金溶质分凝因数在凝固过程中的变化规律, 获得了其与固相体积分数的定量关系, 进而预测了不同条件下Al-Si-Mg三元合金的凝固过程和相析出规律. 实验发现三元合金中溶质分凝因数在凝固过程变化巨大, 采用二元系中的参数使得对共晶种类和共晶分数的预测均与实验值有较大偏差. 采用耦合热力学计算技术, 获得了分凝因数在凝固过程中的变化规律, 使预测值更好地吻合于实验结果.     

An understanding of high entropy alloys from phase diagram calculations

The concept of High Entropy Alloy (HEA) is understood from the point of view of phase diagram calculation. The role of entropy of mixing on the phase stability is discussed for both ideal and non-ideal solid solution phases. The relative stability of a solid solution phase and line compounds is illustrated using hypothetical systems. Calculated binary and multicomponent phase diagrams are used to explain the phenomena observed experimentally for HEAs. The potential of using the CALPHAD (CALculation of PHAse Diagrams) approach in aiding the design of alloys with multiple key components is also discussed.