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Data for unaries, i.e. elements and compounds, are essential for the modelling of binary and higher order systems. If the set of data for an element is changed than all model parameters in a thermodynamical database that have been assessed using this set of unary data must be reassessed. In the development of thermodynamical databases this is a critical problem, in particular as the modelling of...
The goal of this group was to adopt or develop models to represent the heat capacity of an element or compound in the crystal, liquid, or gaseous states. For the condensed phases, it is a relatively straightforward procedure to treat heat capacity and/or enthalpy data mathematically to generate temperature dependent thermal functions. To represent these same thermal functions by a universal model...
The activity of zinc of three liquid ternary alloys (Cu, Ag, Au)-Sb-Zn was measured with an emf (electromotive force) method. From these measurements the thermodynamic properties were derived. This set of data is compared with the results of a calculation using four different models. For this calculation the thermodynamic properties of the binary systems were used.
In the framework of COST Action 507, a thermodynamic evaluation of the binary system Si-Sn has been given. The result of the analysis are the excess Gibbs energies of the liquid and the diamond phases of the system. The results of the calculations are compared with published experimental data and cover a temperature range of 400-1700 K.
Thermochemical and phase diagram data taken from literature have been critically evaluated. For both the liquid and Ge-diamond phases, the excess Gibbs energies were described by the Redlich-Kister formula. Phase diagram and thermodynamic functions calculated from the optimized set of Gibbs energies are presented.
A computer program is written to draw predominance area diagrams in METAL - OXYGEN - SULFUR systems. The methods used to draw these diagrams for different axes are explained. As an example, the predominance area diagram in the NICKEL - OXYGEN - SULFUR system is plotted for different axes. The results are compared to the reported diagrams in the literature and the accuracy of these diagrams are...
A useful dialogue between those involved in the ab initio calculation of phase diagrams and the CALPHAD community is being impeded by the solution models currently used in free energy minimisation packages. The present paper discusses a versatile solution model, incorporating more physics than in current models. It is suitable for incorporating calculated parameters as they become available...
A program referred to as TXY-CALC has been developed for the calculation of thermodynamic properties and phase equilibria in ternary systems. The algorithmic method and the features of the program are briefly outlined. The program has been applied to the system (Li,Na,K)Br. For this system the solid-liquid equilibria have been investigated using DTA. The results of the calculations are compared...
A thermodynamic assessment of the CeO 2 -LaO 1.5 system has been conducted and combined with recently evaluated thermodynamic parameters for the ZrO 2 -CeO 2 and ZrO 2 -LaO 1.5 systems to predict the ZrO 2 -CeO 2 -LaO 1.5 ternary phase diagram. Based on the predicted 1400°C isothermal section, twenty-five...
The study of the physico-chemical behaviour of ceramic materials for space applications requires the implementation of specific simulation means. So, we have developed a testing bench named MESOX (Moyen d'Essai Solaire d'OXydation) for simulating the atmospheric reentry conditions of space planes, which associates a solar radiation concentrator to a microwave plasma generator.The theoretical oxidation...
The phase diagram of the ternary system Al-C-Si was optimised using experimental data from the literature. The binary Al-C and Al-Si systems were taken from the literature. The Si-C system was also optimised using the least square method. The calculated sections agree very well with the experimental data.
There is an error in the JANAF (1985) data on the standard enthalpy, Gibbs energy and equilibrium constant for the formation of C 2 H 2 (g) from elements. The error has arisen on account of an incorrect expression used for computing these parameters from the heat capacity, entropy and the relative heat content. Presented in this paper are the corrected values of the enthalpy, the...
The experimental data on the Ca-Cu and Sr-Cu systems have been assessed and an optimized set of Gibbs energy functions is presented. The few phase diagram data are found to be in agreement with most thermodynamic measurements and the present optimization gives a good reproduction of the current knowledge on these systems.
The thermodynamic descriptions for all the stable phases in the Fe-Sn system are obtained by a least-square optimisation of the thermochemical and the phase diagram data from literature. The latest recommended of expressions for Gibbs energies of pure elements are used. The calculated phase diagram and thermochemical properties are compared with the experimental data.
The phase diagrams of the MCl 3 -MF 3 -MgCl 2 -MgF 2 (where M = La, Nd, Ce) reciprocal ternary systems have been calculated thermodynamically from available data on the common-ion binary sub-systems and from available data on the MCl 3 -MgF 2 joins. These joins are quasi-binary and divide each system into two quasi-ternary systems: the MCl 3 ...
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