Papers by Keyword: CALPHAD Method

Abstract: Early, the efficiency of the CALPHAD (Calculation of Phase Diagrams) method to a targeted search for compositions of amorphous alloys has been shown. The method for predicting the ranges of amorphization is based on the calculation of diagrams of metastable phase transformations between supercooled melts and boundary solid solutions on the base of pure elements. In this work, the model parameters for thermodynamic properties of liquid alloys and boundary solid solutions were summarized in a self-consistent database for the multicomponent Cu–Fe–Ni–Ti–Zr–Hf system. Such database for the multicomponent system is based on a common set of model parameters for boundary binary and ternary systems. This database was used to predict the concentration ranges of amorphization for the quinary Cu–Fe–Ni–Ti–Zr, Cu–Fe–Ni–Ti–Hf and boundary ternary and quaternary systems. The results of calculations are presented along sections in quaternary and quinary systems. The ternary and quaternary equiatomic alloys along with high entropy CuFeNiTiZr and CuFeNiTiHf alloys are trapped into prognosed composition ranges of amorphization. Predicted composition space of amorphization for melts of the Fe–Ni–Ti–Zr system is shown on the concentration tetrahedron. Based on the obtained results, a new criterion for predicting the concentration regions of amorphization of multicomponent melts is proposed, according to which the presence of a sufficient content of metals that are electron acceptors and donors is a chemical factor that affects the thermodynamic stability of melts and determines their glass-forming ability. For multicomponent melts of the Cu–Fe–Ni–Ti–Zr–Hf system the concentration ranges of amorphization correspond to the simultaneous fulfillment of the conditions x_Fe + x_Ni + x_Cu > 0.25 and x_Ti + x_Zr + x_Hf > 0.15, where Fe, Ni, and Cu are electron acceptors and Ti, Zr, and Hf are electron donors.

Abstract: With available melting point and hardness, the Bi-based filler alloy is considered as one choice of high-temperature Pb-free solder. Phase diagram can play an important role in the design of new type of Pb-free solder.In the present work, the thermodynamic assessments of the Au-Nd and the Au-Lu binary systems have been carried out by the Calculation of Phase Diagram (CALPHAD) method based on the available experimental data. The Gibbs free energies of the solution phases were described by subregular solution models with the Redlich-Kister equation, and those of the intermetallic compounds were described by sublattice models. A set of self-consistent and reasonable thermodynamic parameters is obtained for the binary systems, which describes the Gibbs energies of the solution phases and the intermetallic compounds phases. Additionally, combined the reported Bi-Au, Bi-Lu and Bi-Nd binary systems, the thermodynamic database of the Bi-Au-Lu and the Bi-Au-Nd ternary systems have been developed, which will provide important thermodynamic information for the phase equilibria of the multicomponent Bi-based alloy systems.

Abstract: The thermodynamic database has been developed for Au-RE binary systems. Based on the experimental data including thermodynamic properties and phase equilibrium, the thermodynamic assessments of phase diagrams in the Au-RE (RE: Nd, Dy, Yb, Gd, Tb, Sm, Lu) binary systems were carried out by using the CALPHAD (Calculation of Phase Diagrams) method. The Gibbs free energies of the solution phases were described by substitutional solution model, and all of the intermetallic compounds were described by sublattice models. The calculated phase diagrams are congruent with the available experimental data. Combined with the assessed Au-RE (RE: La, Ce, Pr, Nd, Sm, Gd, Tb, Dy, Ho, Er, Tm, Yb, Lu) binary systems, the thermodynamic database of Au-RE binary systems has been developed, and some significant information of thermodynamic properties and phase equilibrium could be calculated, which is important for the further development of Sn-Au-RE high-temperature lead-free solders.

Abstract: The addition of the rare earth elements into the Ag-based filler alloy, which is typical and important, can control and eliminate the negative effect of impurity elements, and furthermore, it improves the spreading property of the Ag-based filler alloy. Phase diagram provides an important direction for materials design of the Ag-based filler alloy. Thus it is necessary to investigate the phase diagrams and construct the thermodynamic database. On the basis of this background, thermodynamic assessments of the Au-Gd, Tb binary systems were carried out by using the CALPHAD (Calculation of Phase Diagrams) method based on the experimental data including thermodynamic properties and phase equilibrium. The Gibbs free energies of the solution phases were described by sub-regular solution models with the Redlich-Kister equation, while all of the intermetallic compounds were described by sub-lattice models. A consistent set of thermodynamic parameters was derived from describing the Gibbs free energies of each solution phase and intermetallic compound. The calculated phase diagram achieved consistency with the available experiments. Then combined with the assessed relevant binary systems, the Ag-Au-Gd, Tb ternary systems have been predicted. The thermodynamic database of these ternary systems has been developed to present the significant information for the design of Ag-based filler alloys.

Abstract: Ab initio electronic structure theory has achieved considerable reliability concerning predictions of physical and chemical properties and phenomena. It provides understanding of matter at the atomic and electronic scale with an unprecedented level of details and accuracy. In the present contribution, the electronic structure theory and state-of-the-art ab initio calculation methods in solids are briefly reviewed and the application of the calculated total energy differences between various phases (lattice stabilities) is illustrated on construction of phase diagrams by the CALPHAD (CALculation of PHAse Diagrams) method in systems containing phases with complex structures, as e.g. Laves phases or sigma phase. Particular examples include description of the Laves phases in the Cr-Nb, Cr-Ta and Cr-Zr systems, sigma-phase in the Fe-Cr system and prediction of the phase composition of ternary Fe-Cr-Mo system and super-austenitic steels. It is shown that the utilization of ab initio results introduces a solid basis of the energetics of systems with complex phases, allows to avoid unreliable estimates and extrapolations of Gibbs energies and brings more physics into the CALPHAD method.

Abstract: A method to predict the solid-liquid interface stability and the constrained dendrite growth of multi-component alloys was developed based on the Calphad method. The method was applied to several industrial Al-Si-Mg alloys, and the predicted results were compared with some former experimental data. The good agreement between the calculation results and the experimental data demonstrates the superiority of the present method to the classical one based on constant parameter assumptions.