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In this study, the La–Ni and LaNi5–H systems were thermodynamically reassessed while taking into consideration the La5Ni19 phase. High-resolution X-ray diffraction and differential scanning calorimetry showed that the La5Ni19 phase was formed from the liquid and LaNi5 phases through a peritectic reaction, L+LaNi5→La5Ni19, at 1276K, and existed stably down to the room temperature. The phase equilibrium...
Samples with alumina rich compositions in the system MgO–Al2O3 were investigated with DTA up to 2473K. The peritectic reaction L+Al2O3→ Spinel predicted from calculations was confirmed in this study. A critical literature review was done focusing on the degree of inversion of stoichiometric spinel MgAl2O4. Experimental results and the most reliable literature data were used for re-optimisation of...
In the present work the thermodynamic parameters of the Fe3Mn3Nb3N and Nb3C3N systems are assessed with the CALPHAD technique using a computerized optimization procedure (PARROT).Descriptions for most of the binary and ternary systems are already available so a selection between sets of parameters was made. An additional reassessment was needed for the Nb3N system with the aim to suppress unexpected...
The Cu–Fe–Ti ternary system has been systematically studied through experimental investigation and thermodynamic modeling. Combining diffusion multiple technique with selected equilibrated alloys, equilibrium phase relations in the Cu–Fe–Ti system at 800°C have been established by means of SEM/EDS (Scanning Electron Microscopy/Energy Dispersive Spectrum) and EPMA (Electron Probe Micro-Analysis). DSC...
Acidic nickel sulfate solutions are generated in a large scale in the hydro- and pyrometallurgical industries. They are also produced in many industrial processes from nickel refining to surface finishing of metals by electroplating. Acid mine drainage has long been a significant environmental problem in coal and metal mining. The demand of recycling and reuse of materials has increased significantly...
Osmotic and activity coefficient of mixed aqueous solutions, 1-ethyl-3-methyl imidazolium chloride (EmimCl) and 1-butyl-3-methyl imidazolium chloride (BmimCl) in lithium bromide and their corresponding binary aqueous solutions have been measured by the isopiestic method at a 298.15K. From the obtained osmotic coefficient data vapor pressure values have also been determined for the ternary (EmimCl+LiBr+H...
Based on the thermodynamic description, experimental diffusion coefficients and empirical relations, the atomic mobilities of Al and Zr in fcc_Al, bcc_Zr and hcp_Zr phases have been optimized. From the comparisons between the calculated and measured diffusion coefficients, it can be seen that most of the experimental data are reproduced well. A good prediction was also made in the composition–distance...
The thermodynamic assessment of the Eu–Pb and Lu–Pb binary systems has been carried out by using the Calculation of Phase Diagrams (CALPHAD) method based on the available literature data including the phase equilibria and thermodynamic properties. The Gibbs free energies of the liquid, bcc, fcc and hcp phases were described by the subregular solution model with Redlich–Kister formula, and those of...
A thermodynamic description of the Nb–Re binary system is developed by means of the CALPHAD method using present first-principles calculations based on density functional theory and experimental data in the literature. In addition to terminal solution phases, there are two intermetallic phases in the system, sigma (σ) and chi (χ), all modeled with sublattice models. Special quasirandom structures...
As a part of the research project aimed at developing a thermodynamic database of the La–Sr–Co–Fe–O system for applications in Solid Oxide Fuel Cells (SOFCs), the Co–Fe–O subsystem was thermodynamically re-modeled in the present work using the CALPHAD methodology. The solid phases were described using the Compound Energy Formalism (CEF) and the ionized liquid was modeled with the ionic two-sublattice...
The thermodynamics of the Ti–Ni system are reviewed, and CALPHAD descriptions of metastable intermetallic phases are presented. These phases play an important role as precipitates in shape memory alloys. Metastable Ti3Ni4 and Ti2Ni3 are described as line compounds. Their thermodynamic model parameters are optimized with experimental solvus data and molar enthalpies at 0K from new first-principles...
In the present work, we have studied the layered O3 and O2 structural LiCoO2–CoO2 pseudo-binary systems using the CALPHAD approach. In the O3 structural LiCoO2–CoO2 system, the O3-LiCoO2 phase is modeled based on the available thermodynamic information, especially the heat capacity data. The parameters of other phases, i.e. O3′ (ordered O3), H1-3 and O1, are accordingly adjusted based on the experimental...
The Al–V–C system contains the two ternary compounds V2AlC and V4AlC3 which are of considerable interest for high-temperature applications. The system is so far rather sparsely investigated experimentally and melting temperatures are not known, though expected to be high. Using the information available, including energies of the formation of the ternary compounds calculated by ab initio methods,...
Based on critical evaluation of the experimental phase diagram data of the Co3Cr3Ti ternary system, a thermodynamic modeling of this ternary system over the whole composition and temperature range was conducted by using the CALPHAD technique. One single function was used to describe the Gibbs energies of both ordered and disordered phases, including L12/fcc_A1 and B2/bcc_A2. A set of self-consistent...
Although the interaction parameter formalism serves the needs of steelmakers quite well, it is thermodynamically inconsistent, because corresponding expressions for the activity coefficients do not satisfy the Gibbs–Duhem equation. Pelton and Bale amended the formalism and made it thermodynamically consistent. That new modified interaction parameter formalism preserved the expediency of original Wagner's...
The thermodynamic description for the Ga–Ti system has been updated using the CALPHAD approach. By combining the existing experimental data and newly obtained results from ab initio calculations and cluster variation method (CVM), the Gibbs energy functions of the individual phases of the Ga–Ti system have been evaluated. Compared with the previous thermodynamic modeling, the present assessment shows...
Critical evaluation, thermodynamic modeling and optimization of the Cu–Fe–O system are presented. The model for the liquid phase is developed within the framework of the Quasichemical Formalism. It describes liquid over the whole composition range from metal alloy to oxide melt. The model for spinel is developed within the framework of the Compound Energy Formalism. The spinel solution expands from...
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