Journal ArticleDOI
The Modified Quasichemical Model I— Binary Solutions
TLDR
In this article, a modified quasichemical model for short-range ordering in liquid and solid solutions is presented, where the energy of pair formation is expanded in terms of the pair fractions rather than the component fractions, and coordination numbers are permitted to vary with composition.Abstract:
Further improvements to the modified quasichemical model in the pair approximation for short-range ordering in liquid and solid solutions are presented. The energy of pair formation is expanded in terms of the pair fractions rather than the component fractions, and coordination numbers are permitted to vary with composition. A formalism is introduced whereby the quasichemical equations are shown to be equivalent to the equations of an associate model if the pairs are formally treated as fractional associates. The model is applied to the liquid phase in a new optimization of the KCl-MgCl2 system.read more
Citations
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Journal ArticleDOI
FactSage thermochemical software and databases, 2010–2016
Christopher W. Bale,Eve Bélisle,Patrice Chartrand,Sergei A. Decterov,Gunnar Eriksson,Aïmen E. Gheribi,Klaus Hack,In-Ho Jung,Youn-Bae Kang,J. Melancon,Arthur D. Pelton,Stephan Petersen,Christian Robelin,J. Sangster,P.J. Spencer,M-A. Van Ende +15 more
TL;DR: The FactSage computer package as discussed by the authors consists of a series of information, calculation and manipulation modules that enable one to access and manipulate compound and solution databases and perform a wide variety of thermochemical calculations and generate tables, graphs and figures of interest.
Journal ArticleDOI
The modified quasi-chemical model: Part II. Multicomponent solutions
TL;DR: In this article, the modified quasi-chemical model in the pair approximation for short-range ordering (SRO) in liquids is extended to multicomponent solutions and an improved general functional form for "ternary terms" in the excess Gibbs energy expression is proposed, related to the effect of a third component upon the binary pair interaction energies.
Journal ArticleDOI
Reprint of: FactSage thermochemical software and databases, 2010–2016
Christopher W. Bale,Eve Bélisle,Patrice Chartrand,Sergei A. Decterov,Gunnar Eriksson,Aïmen E. Gheribi,Klaus Hack,In-Ho Jung,Youn-Bae Kang,J. Melancon,Arthur D. Pelton,Stephan Petersen,Christian Robelin,J. Sangster,P.J. Spencer,M-A. Van Ende +15 more
TL;DR: A summary of the developments in the FactSage thermochemical software and databases during the last six years is presented, with particular emphasis on the new databases and developments in calculating and manipulating phase diagrams.
Journal ArticleDOI
The modified quasi-chemical model: Part IV. Two-sublattice quadruplet approximation
TL;DR: In this article, the modified quasi-chemical model is further extended, in the quadruplet approximation, to treat, simultaneously, first-nearest-neighbor (FNN) and second-NEIGHbor (SNN) short-range ordering (SRO) in solutions with two sublattices.
Journal ArticleDOI
Towards a comprehensive thermodynamic database for ash-forming elements in biomass and waste combustion — Current situation and future developments
TL;DR: A review of the state-of-the-art of the thermodynamic models and databases for ashes of biomass and waste combustion, future developments and the coupling of thermodynamic modeling with modeling of physical properties of molten ash is presented in this article.
References
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Journal ArticleDOI
Thermodynamic analysis of ordered liquid solutions by a modified quasichemical approach—Application to silicate slags
Arthur D. Pelton,Milton Blander +1 more
TL;DR: In this paper, a semi-empirical model for the analysis of the thermodynamic properties of ordered liquid solutions such as slags has been developed, which are based upon modifications of the quasichemical theory, taking into account the concentration and temperature dependence of the solution properties of order systems and thus enhance the reliability of interpolations and extrapolations of data.
Journal ArticleDOI
Critical evaluation and optimization of the thermodynamic properties and phase diagrams of the CaO-Al 2 O 3 , Al 2 O 3 -SiO 2 , and CaO-Al 2 O 3 -SiO 2 systems
Gunnar Eriksson,Arthur D. Pelton +1 more
TL;DR: In this article, all available thermodynamic and phase diagram data have been critically assessed for all phases in the CaO-Al 2O3, Al2O3-SiO2, and CaO al2O 3-Si2 systems at 1 bar pressure from 298 K to above the liquidus temperatures.
Journal ArticleDOI
Critical evaluation and optimization of the thermodynamic properties and phase diagrams of the MnO-TiO2, MgO-TiO2, FeO-TiO2, Ti2O3-TiO2, Na2O-TiO2, and K2O-TiO2 systems
Gunnar Eriksson,Arthur D. Pelton +1 more
TL;DR: In this paper, all available thermodynamic and phase diagram data have been critically assessed for all phases in the MnO-TiO2, MgO-MgO,TiO 2, FeO-FeO 2, Na2O-Na2O 2 and NaO-K2O 3 systems at 1 bar pressure from 298 K to above the liquidus temperatures, and the modified quasichemical model was used for the molten slag phases.
Journal ArticleDOI
Thermodynamic analysis of binary liquid silicates and prediction of ternary solution properties by modified quasichemical equations
Milton Blander,Arthur D. Pelton +1 more
TL;DR: In this paper, modified quasichemical equations were developed for the analysis of the thermodynamic properties of structurally ordered liquid solutions, which are well suited for use with molten silicates.
Journal ArticleDOI
Critical Evaluation and Optimization of the Thermodynamic Properties and Phase Diagrams of the CaO–FeO, CaO–MgO, CaO–MnO, FeO–MgO, FeO–MnO, and MgO–MnO Systems
TL;DR: In this paper, all available thermodynamic and phase diagram data at 1 bar pressure have been critically assessed for the liquid and solid (rock salt structure) phases of the six binary systems formed among the components CaO, FeO, MgO, and MnO.