Thermodynamic calculations of chemical solubilities of gases in oxide melts and glasses

The Reddy-Blander thermodynamic model for calculating sulfide solubilities in oxide melts and glasses has been modified and extended to predict a priori solubilities of sulfide, sulfate, phosphate, carbonate and halides in multicomponent oxide melts and glasses, from a knowledge of the thermodynamic activities of the basic component oxides (SiO₂, Na₂O, K₂O, CaO, etc.), in most cases with no adjustable parameters. Agreement with measured solubilities is within or nearly within experimental uncertainties over wide ranges of composition in two-, three-, four- and five-component melts and glasses. Particularly good agreement is obtained for the dissolution of sulfur, SO₂ and SO₃ as sulfate. The oxide activities used in the computations are calculated from a database of model parameters obtained by optimizing thermodynamic and phase equilibrium data for oxide Systems. Sulfide, sulfate, phosphate, carbonate and halides as solutes have now been included in this database. Software for Gibbs energy minimization with automatic access to this and other databases permits the calculation of solubilides in multicomponent oxide melts and glasses in equilibrium with other phases such as gases, molten salts, solids and metals, and can be useful to model evaporation processes and bubble formation

Thermodynamic assessment of the Ge-Si-O-Cl-H system

An assessed thermodynamic dataset for the Ge-Si-O-Cl- H system useful for application in the glass fiber industry is presented. The focus of the work is on the germanium-bearing species. Taking into account the available vapor pressure measurements on the Ge-O , Ge-Cl, Ge-Cl-H , and Ge-O-Cl Systems, modifications have been made to the recommended data for the important oxide and halide species. The GeO2-SiO2 and GeCl4-SiCl4 binary systems have been thermodynamically optimized using simple models. The current dataset, when combined with the data from the FactSage™ database for the other required species/phases, can be used to make useful calculations of glass vapor equilibria pertinent to the manufacture of germanium-doped silica glass fibers using vapor deposition methods

Modeling the viscosity of silicate melts containing manganese oxide

Our recently developed model for the viscosity of silicate melts is applied to describe and predict the viscosities of oxide melts containing manganese oxide. The model requires three pairs of adjustable parameters that describe the viscosities in three systems: pure MnO, MnO–SiO2 and MnO–Al2O3–iO2. The viscosity of other ternary and multicomponent silicate melts containing MnO is then predicted by the model without any additional adjustable model parameters. Experimental viscosity data are reviewed for melts formed by MnO with SiO2, Al2O3, CaO, MgO, PbO, Na2O and K2O. The deviation of the available experimental data from the viscosities predicted by the model is shown to be within experimental error limit

Assessing corrosion in oil refining and petrochemical processing

This paper summarizes the development of an information system used to manage corrosion of metals and alloys by high temperature gases found in many different oil refining, petrochemical, power generation, and chemical processes. The database currently represents about 7.9 million h of exposure time for about 5,500 tests with 89 commercial alloys for a temperature range of 200 – 1,200 °C. The system manages corrosion data from well-defined exposures and determines corrosion product stabilities. New models used in the analysis of thermochemical data for the Fe-Ni-CrCo-C-O-S-N-H system are being compiled. All known phases based upon combinations of the elements have been analyzed to allow complete assessments of corrosion product stabilities. Use of these data allows prediction of stable corrosion products and hence identification of the possible dominant corrosion mechanisms. The system has the potential to be used in corrosion research, alloy development, failure analysis, lifetime prediction, and process operations evaluations. The corrosion mechanisms emphasized are oxidation, sulfidation, sulfidation/oxidation, and carburization

On the application of the factsage thermochemical software and databases in materials science and pyrometallurgy

ABSTRACT: The discovery of new metallic materials is of prime importance for the development of new technologies in many fields such as electronics, aerial and ground transportation as well as construction. These materials require metals which are obtained from various pyrometallurgical processes. Moreover, these materials need to be synthesized under extreme conditions of temperature where liquid solutions are produced and need to be contained. The design and optimization of all these pyrometallurgical processes is a key factor in this development. We present several examples in which computational thermochemistry is used to simulate complex pyrometallurgical processes including the Hall–Heroult process (Al production), the PTVI process (Ni production), and the steel deoxidation from an overall mass balance and energy balance perspective. We also show how computational thermochemistry can assist in the material selection in these extreme operation conditions to select refractory materials in contact with metallic melts. The FactSage thermochemical software and its specialized databases are used to perform these simulations which are proven here to match available data found in the literature

FactSage thermochemical software and databases, 2010–2016

The FactSage computer package consists of a series of information, calculation and manipulation modules that enable one to access and manipulate compound and solution databases. With the various modules running under Microsoft Windows® one can perform a wide variety of thermochemical calculations and generate tables, graphs and figures of interest to chemical and physical metallurgists, chemical engineers, corrosion engineers, inorganic chemists, geochemists, ceramists, electrochemists, environmentalists, etc. This paper presents a summary of the developments in the FactSage thermochemical software and databases during the last six years. Particular emphasis is placed on the new databases and developments in calculating and manipulating phase diagrams