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The associate species model was applied to the thermodynamic representation of the liquid in oxide systems Na 2 O–SiO 2 and K 2 O–SiO 2 . The available phase diagram and activity data were collected and evaluated for the purpose of improving the solution database. These new data for the liquid phase are compatible with data for the solid stoichiometric compounds from...
The associate species model was applied to the thermodynamic representation of liquids in the oxide systems Na 2 O–Al 2 O 3 and K 2 O–Al 2 O 3 . The available experimental phase diagrams and thermodynamic data were collected and evaluated for the purpose of improving the solution database. These new data for the liquid phase, and for the solid compounds...
The thermodynamic modelling of the Ba–Pb binary system was carried out with the help of CALPHAD (CALculation of PHAse Diagram) method. The liquid phase has been described with the association solution model with ‘ Ba 1 Pb 1 ’ associated complex. Ba 2 Pb,Ba 5 Pb 3 ,BaPb,αBa 3 Pb 5 _HT,βBa 3 Pb 5 _LT and BaPb 3 have been...
The Al 2 O 3 –SiO 2 system was reassessed using the associate species model for the liquid and the sublattice and associate species model for the mullite. The available phase diagram data were collected and evaluated for the purpose of improving the solution database. The new data for the liquid phase and mullite are compatible with data for the pure stoichiometric component...
Thermodynamic descriptions of multicomponent carbides and carbonitrides with Nb, Ti and V, evaluated using experimental information from the literature, are presented. The descriptions are validated by calculating solubilities of the carbides and carbonitrides in cemented carbides and steel, and comparing them with experimental information. The agreement is good, and it is shown that the agreement...
There is a need to describe the influence of oxygen on high alloyed steels, both regarding oxidation processes–as in the formation of oxide layers–and regarding steel/slag processes in a metallurgical context. As a first step and in order to be able to perform calculations and simulations on these different processes, the thermodynamic properties need to be described, as done for the Cr–Fe–Ni–O system...
A thermochemical assessment was performed for the system K 2 O–Na 2 O–SiO 2 . The modified associate species model was applied to the ternary liquid in the system. All binary subsystems remained unchanged. The new databank was used for the representation of the phase equilibria in the ternary system including the quasi-binary sections of the ternary diagram. The calculated...
The excess energies for A1−xBxC mixed carbides (where A and B are metals) have been calculated using ab-initio calculations, for 14 systems. A thorough comparison has been made with experimentally assessed excess energies. The comparison shows that conventional ab-initio calculations applied to rather simple structural models can be used to predict the sign, magnitude and symmetry of the excess energy...
The Cr–Fe–Ni–O system has been studied in an earlier work with the intention to thermodynamically describe the influence of oxygen in highly alloyed steels. The aim of this study was to also include carbon in this description, with an emphasis on the modelling of the liquid phase. The liquid phase is assessed using the ionic two-sublattice model and good agreement between calculated and experimental...
The metastable phase diagram of the BCC-based ordering equilibria in the Fe–Al–Mo system has been calculated via a truncated cluster expansion, through the combination of Full-Potential-Linear augmented Plane Wave (FP-LAPW) electronic structure calculations and of Cluster Variation Method (CVM) thermodynamic calculations in the irregular tetrahedron approximation. Four isothermal sections at 1750...
A combined ab initio and thermodynamic study of the Cu–Dy system has been performed and a self-consistent thermodynamic database has been obtained. Density functional theory has been applied by using the VASP code in order to obtain the enthalpy of formation at 0 K of intermetallic compounds. Experimental information on the Cu–Dy phase diagram and thermodynamic properties of its alloys have been collected...
The thermodynamic assessment of an Al 2 O 3 –MnO pseudo-binary system has been carried out with the use of an ionic model. The use of the electro-neutrality principles in addition to the constitutive relations, between site fractions of the species on each sub-lattice, the thermodynamics descriptions of each solid phase has been determined to make possible the solubility description...
In this work the assessment of the Cr–Re system, using a combined ab initio and CALPHAD (CALculation of Phase Diagrams) approach, is presented. To model the sigma phase, a five-sublattice combined CEF model was applied and the present description reproduces reasonably well the previously published experimental phase diagram. Formation enthalpies of the stable/metastable configurations of the sigma...
The K 2 O–Al 2 O 3 –SiO 2 system has been thermodynamically assessed. The associate species model was applied to the liquid phase while the solubility of SiO 2 in KAlO 2 has been treated with a multi-sublattice model. The resulting new databank was used for the representation of the phase equilibria in the ternary system including several quasi-binary...
This note will address the points posed by Jung and Kang. Some errors in the previous assessment were verified and a new set of parameters were obtained in order to describe correctly the Gibbs free energy of formation of the Al 2 O 3 ⋅MnO spinel phase.
The relative stability of the short range ordered and different long range ordered structures in body centered cubic Cu–Al–Zn is studied by means of the Cluster Variation Method in the Irregular Tetrahedron approximation (IT-CVM). The energetic parameters (constant pair interchange energies for first and second neighbor pairs) used in our calculations have been extracted from experimental order–disorder...
The Fe–Mn–C ternary system has been thermodynamically evaluated using the CALPHAD method. Published data on thermochemical properties and phase equilibria have been critically examined and used to optimise the model parameters. The Fe–Mn–C system has been evaluated previously by Huang [W. Huang, Metall. Trans. A 21A (1990) 2115–2123]. In comparison to that evaluation, experimental liquidus data are...
Sulfuric acid is an important chemical for the industry. Thus, a proper and reliable thermodynamic model for aqueous sulfuric acid is essential, if the thermodynamic equilibrium calculations will be utilized in the process development and modelling.The existing Pitzer models for aqueous H 2 SO 4 are either limited up to 6molal (37wt% ) sulfuric acid solution or are too complicated...
The erbium–hydrogen (Er–H) binary system has been investigated experimentally. New solubility limits and extensions of the homogeneity domains have been measured, using several experimental techniques, and high purity materials. A thermodynamic assessment of the system using the Calphad method has been performed. The calculated phase diagram shows a fair agreement with the experimental data. Both...
The K2O–MgO–SiO2 system has been thermodynamically assessed. The modified associate species model was applied to the liquid phase while the solubility of SiO2 in K2MgSiO4 has been treated with a multi-sublattice model. The resulting new databank was used for the representation of the phase equilibria in the ternary system including several quasi-binary sections of the ternary diagram. The calculated...
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