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In this work, we present the review of phase diagram, crystallographic data and thermodynamic data of the Cs–Te binary system. The thermodynamic modeling of this system is also performed with the aid of the Thermo-Calc software. The thermodynamic descriptions derived in this work are based on the databases of Scientific Group Thermodata European (SGTE) and TBASE (ECN, Petten, Netherland) for the pure...
Pitzer ion-interaction theory is widely used to calculate the solubilities of salt–water systems. In the paper, the solubilities and equiscale lines of water contents of the reciprocal quaternary system (Li+Na+Cl+SO4+H2O) at 298.15K were calculated using Pitzer theory and Harvie, Møller, Weare solubility modeling approach (HMW model). In this predictive calculation, the quasi-Newton and dichotomy...
In this work we report the Gibbs energy model parameters of equilibrium phases of Fe–Ta system obtained by the Calphad approach. In order to assist the Gibbs energy modeling new constitutional and enthalpy increment data were obtained by experiments. Further, the energy of formation of intermediate phases and the energy of mixing of bcc solid solution were calculated by ab initio method. These results...
The Fe–O system has been assessed over the whole composition range to produce a self-consistent set of thermodynamic properties of all condensed phases from 25°C to above the liquidus temperatures at ambient pressure. The liquid phase from metallic liquid to oxide melt is described by a single model developed within the framework of the Quasichemical Formalism. The model reflects the existence of...
The Fe–Mn–S system is of great importance for the steelmaking process. As part of the work for the development of a large self-consistent thermodynamic database for such applications, the aim of the present assessment was to obtain a thermodynamic description of the Fe–Mn–S system using the ionic two-sublattice model for the liquid. Previous compatible descriptions of all unaries as well as two of...
Diffusion couples for fcc Cu–Fe–Co ternary system are prepared, all of which are annealed at 1573K for 50h. Interdiffusion coefficients are evaluated at the intersection points of two independent diffusion paths sharing a common composition. Such main and cross interdiffusion coefficients are then used to inversely retrieve atomic mobilities of Cu, Fe and Co in fcc Cu–Fe–Co alloys, with the aid of...
We used CALPHAD-type model to describe single crystal elastic constants of bcc solution phases in Zr–Nb system. The model parameters were evaluated by utilizing least square algorithm based on available experimental and first-principles data. The composition-polycrystalline elastic properties profiles of the Zr–Nb alloys of full composition were predicted and are in agreement with experimental data...
Thermodynamic studies of a polycrystalline sodium niobate (NaNbO3) under equilibrium conditions by the method of Knudsen effusion mass spectrometry (KEMS) were conducted in the temperature range 1250–1485K. The vaporization of pure Na2O(c) was investigated at temperatures of 900–1165K. Thermodynamic quantities of sublimation enthalpy, activity, and entropy were derived from the partial pressures of...
A new unified approach to Gibbs energy minimization is introduced. While it has only been tested on binary and ternary systems so far, it has a built in capability of handling arbitrary multicomponent multiphase systems with any number of sublattices, miscibility gaps, order–disorder transitions, and magnetic contributions. This new unified AMPL set-based Gibbs energy description optimizes the data...
Phase equilibria of the ternary Mg–Gd–Ag system focused on Mg-rich region at 400°C and 450°C are experimentally studied through evaluation of six selected compositions under the long annealed states. Analysis techniques, such as SEM/BSE, TEM and EPMA are employed for phase identification and chemical investigation. A previously unreported ternary compound, designated as X, is detected in the microstructures...
On the basis of the experimental data of the phase equilibria and the thermochemical properties, a critical evaluation for the Ni–Sc binary system has been carried out using the CALPHAD (Calculation of Phase Diagrams) method. The associated model is used for the liquid phase containing the constituent species Ni, Sc and ScNi. The terminal solid solutions Fcc_A1 (Ni), Hcp_A3 (Sc), and Bcc_A2 (Sc) are...
A numerical technique for constructing thermodynamic databases has been proposed. This technique offers accurate calculations of solidification temperature, phase fractions, and solute concentrations of specific alloys in quaternary systems. The thermodynamic data is extracted by calling the TQ-interface (Thermodynamic Calculation Interface) from Thermo-Calc software, and modeled through efficient...
Modelling of solidification is of industrial and theoretical relevance. An accurate estimation of the actual liquidus and solidus temperatures leads to significant improvements in quality and efficiency of steel production as well as substantially reduces the energy consumption and the ecological footprint.An optimisation of the Scheil–Gulliver model for solidification with the aim to predict the...
Based on the critical evaluation of the phase diagram and thermodynamic data available in literature, thermodynamic optimization for the Ca–In and Ca–Sb systems was conducted via the CALPHAD (CALculation of PHAse Diagram) approach. The solution phases including liquid, (Sb), (In), (βCa), and (αCa) were modeled using substitutional regular solution model. The six intermetallic compounds, i.e. Ca8In...
A combined first-principles and thermodynamic study of the Bi–Cs and Bi–Tm systems has been performed and a self-consistent thermodynamic database has been obtained. The enthalpies of formation of Bi2Cs, Bi4Cs5, Bi2Cs3, BiCs3, BiTm and Bi3Tm5 are computed via density functional theory using the VASP code. The CALPHAD assessment of Bi–Cs and Bi–Tm systems was then performed by considering both the...
In order to establish a general Ni-based mobility database, diffusion couples for Ni–Fe–Ti ternary systems are prepared, all of which are annealed at 1573K for 50h. Interdiffusion coefficients are retrieved from the common compositions of two independent diffusion paths, which are then combined with thermodynamic description to inversely explore atomic mobilities of Ni, Fe and Ti around the Ni-rich...
In the present work, an assessment of the V–Cr–Si system was done. Mainly based on previously ternary experimental data on the isothermal section at 1200°C and on the liquid–solid equilibria, a thermodynamic modeling of the ternary system was performed within the CALPHAD approach using the Thermo-Calc and the Pandat software packages and taking into account data from existing assessment of binary...
A novel hybrid ion-interaction and solvation (HIS) model was recently developed based on the work of Lin et al. [117]. This report presents the model formulations for calculating the mean activity coefficient, osmotic coefficient, solvent activity, vapor pressure, vaporization enthalpy, freezing point depression (FPD) and boiling point elevation (BPE) of electrolytes solutions. A critical evaluation...
A database of atomic mobility parameters for single phase Mg–X (X=Ag, Al, Be, Cd, Ce, In, Fe, Ga, La, Mn, Ni, Sb, Sn, U, and Zn) systems was developed through the critical assessment of available Mg diffusion literature. Optimization of the binary diffusion activation energy terms for Ag, Al, Sn, and Zn solutes, as well as the Al–Zn interaction parameter were completed through the coupling of an existing...
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