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1.
《Calphad》2020
In this study, the Ga–Te binary system was reassessed by means of the CALPHAD method using a modified lattice stability parameter for Te as well as experimental data for this binary system. The two-sublattice ionic solution model was applied for the liquid phase, and the intermediate phases were described by the sublattice model. A set of self-consistent thermodynamic parameters was optimized for all the phases in the Ga–Te binary system, which reproduced the phase diagram and the thermodynamic properties well. Using the reevaluated Ga–Te system, previously assessed Ga–Se system, and modified Se–Te system, a critical evaluation of the Ga–Se–Te ternary system was performed. The calculated vertical sections, isothermal sections, and liquidus projection agreed reasonably well with the experimental data. Immiscibility in the liquid phase was observed, and the origin of this behavior is discussed from a thermodynamic perspective. 相似文献
2.
A.L. Smith M. Rutten L. Herrmann E. Epifano R.J.M. Konings E. Colineau J.-C. Griveau C. Guéneau N. Dupin 《Journal of the European Ceramic Society》2021,41(6):3664-3686
Thermodynamic measurements on BaMoO4, BaMoO3 and BaMo3O10 are reported, that served as input for the development of a thermodynamic model of the Ba-Mo-O system using the CALPHAD methodology. The valence states of molybdenum in BaMoO4 and BaMoO3 were confirmed to be VI and IV, respectively, from X-ray Absorption Near Edge Structure Spectroscopy measurements at the Mo K-edge. The heat capacity at low temperatures of these compounds was obtained from thermal-relaxation calorimetry. Phase equilibrium data in the BaMoO4-MoO3 section were also measured, and the transition enthalpy associated with the peritectic decomposition of BaMo3O10 was determined using Differential Scanning Calorimetry. The developed thermodynamic model used the compound energy formalism for intermediate compounds, and an ionic two-sublattice model for the liquid phase. The optimized Gibbs energies were assessed with respect to the known thermodynamic and phase equilibrium data. A good agreement is generally obtained, but a number of ill-defined data were also identified. 相似文献
3.
《Calphad》2021
Diffusion behaviors in Mg–Sc hcp and bcc solid solutions between 773 and 873 K were investigated using both single-phase and multi-phase diffusion couple techniques. The EPMA detected composition-distance profiles were smoothed and fitted using the error function expansion (ERFEX). The interdiffusion coefficients were extracted using Sauer–Freise integral. The interdiffusion coefficients in hcp phase showed a slightly parabolic composition dependence at the Mg-rich part and the maximum value was around 2–3 at. % Sc. However, the interdiffusion coefficients in the bcc phase monotonously decreased with the increase of solubility of Sc. The determined inter- and impurity diffusion coefficients in the hcp Mg–Sc alloys were assessed to develop the atomic mobility database, and their validity was justified by reproducing the composition profiles and diffusion fluxes obtained in this diffusion couple experiment. Meanwhile, the development of bcc atomic mobility was realized via the Maclaurin approximation, extrapolation, and optimization. The results make up for the missing data of Mg–Sc diffusion kinetics. 相似文献
4.
《Calphad》2021
Thermoelectric materials have drawn widespread attention because they can enable the direct conversion between electric and thermal energy. Over the years, different materials such as skutterudites, clathrates, intermetallic alloys, eutectic alloys, chalcogenides have been explored for Thermoelectric (TE) applications. Amongst the eutectic alloys, the Bi-Ga-Te system exhibits promising potential as a TE material. Accordingly, in this study, we performed the thermodynamic optimization and critical evaluation of binary Bi–Ga, Bi–Te, Ga–Te, and ternary Bi-Ga-Te systems using the CALPHAD method. It is observed that the Ga–Te system shows asymmetric liquid solution properties with strong negative enthalpy of mixing, whereas the Bi–Te liquid exhibits the symmetric regular solution behavior. Moreover, the Bi–Ga liquid solution has a positive enthalpy of mixing. Therefore, Modified Quasichemical Model (MQM) using pair approximation was utilized to describe the diversified thermodynamic properties of liquid solution in sub-binaries by taking into account the Short-Range Ordering (SRO). By merging the binary optimization results with a proper interpolation method, the liquid solution properties and phase diagram information in the Bi-Ga-Te ternary system were also reproduced successfully without any adjustable ternary parameter. Several ternary eutectic compositions were suggested for designing TE alloy with enhanced properties using the developed database. 相似文献
6.
《Calphad》2021
The thermodynamic assessments of the U–Nb–Mo and U–Nb–Cr systems have been performed by using the CALPHAD (Calculation of Phase Diagrams) method on the basis of critical evaluation of phase diagram data reported in literature. The reported individual solution phases, i.e. liquid, (αU), (βU), γ, δ and two intermetallic compounds, i.e. MoU2 and NbCr2, have been modeled. The modeling covers the whole composition range and a wide temperature range. By utilizing the available thermodynamic parameters of the sub-binary systems, the U–Nb–Mo and U–Nb–Cr systems have been thermodynamically assessed and a series of self-consistent parameters have been obtained for the first time, which can reproduce most of the phase diagram and thermodynamic data to provide guidance for the design of nuclear fuels. 相似文献
7.
《Calphad》2020
The density of a molten alloy can be calculated from the quotient of its molar mass divided by its molar volume. The molar volume of a molten alloy, however, often deviates from the average of the molar volumes of its constituents. The deviation is caused mainly by the affinity (or lack of it) between dissimilar atoms, which can be quantified by the enthalpy of mixing. Up to now, the link between the enthalpy of mixing and the volume change has been determined empirically through the regression of experimental measurements of alloy densities. In the present study, the derivative of molar volume with respect to enthalpy was deduced and the molar volumes of molten alloys were computed entirely based on the properties of pure elements and the enthalpy of mixing of the alloys. The very slight increase in the packing density due to the size difference of different atoms was also considered. The effect of cluster formation due to short range ordering was also addressed. Over six hundred data points were used in validations. Excellent agreements were achieved between the calculated values and the experimental measurements. 相似文献
8.
10.