The evolution of thermodynamic models of molten salts and slags, starting with Temkin in 1948, has culminated in today's sub-lattice models. These modern models have permitted the development of large thermodynamic databases of model parameters, which can be used to calculate and predict accurately the properties of multicomponent solutions. The model parameters are mainly obtained by the critical evaluation and optimisation of available thermodynamic and phase equilibrium data for binary and ternary subsystems. The models are then used to estimate the properties of multicomponent slags and salts from these assessed binary and ternary parameters. When used in conjunction with thermodynamic databases for solids and solid solutions (salts, oxides, sulphides, metals, etc.), other liquid solutions (such as liquid metals), and gases, these databases permit the calculation of complex multiphase equilibria in multicomponent systems, with applications in a wide variety of industries. These calculations can be performed with general commercial software for Gibbs energy minimisation, which can also be incorporated into process simulation software packages.
CHARTRANDP. and PELTONA. D.: ‘Thermodynamic evaluation and optimization of the Li, Na, K, Mg, Ca//F, Cl reciprocal system using the modified quasichemical model’, Metall. Mater. Trans. A, 2001, 32A, 1417–1430.
2.
BEREZINAS. I., BERGMANA. G. and BAKUMSKAYAE. L. Z.: Neorg 1Chim., 1963, 8, 2140.
3.
GABCOVAJ., PESCHLJ., MALINOVSKYM. and KOSTENSKAI.: Chem. Zvesti., 1976, 30, 796–804.
4.
MARGHETITTSC., FLORG. and SINISTRIC.: Z Naturforsch., 1973, 28A, 1329–1334.
5.
BLANDERM. and YOSIMS. J.: J Chem. Phys., 1963, 39, 2610.
6.
BLANDERM. and BRAUNSTEINJ.: Ann. N Y Acad. Sc., 1960, 79, 838.
7.
DESSUREAULTY and PELTONA. D.: ‘Contribution to the quasichemical model of reciprocal molten salt solutions’, J Chem. Phys., 1991, 88, 1811–1830.
8.
PELTONA. D., CHARTRANDP. and ERIKSSONG.: The modified quasichemical model. IV — Two sublattice quadruplet approximation’, Metall. Mater. Trans. A, 2001, 32A, 1409–1415.
9.
CHARTRANDP. and PELTONA. D.: ‘Thermodynamic evaluation and optimization of the LiF—NaF—KF—MgF2—CaF2 system using the modified quasi-chemical model’, Metall. Mater. Trans. A, 2001, 32A, 1385–1396.
10.
CHARTRANDP. and PELTONA. D.: ‘Thermodynamic evaluation and optimization of the LiCl—NaCl—KC1—RbC1—CsCl—MgC12—CaC12 system using the modified quasichemical model. Metall. Mater. Trans. A, 2001, 32A, 1361–1384.
11.
CHARTRANDP. and PELTONA. D.: ‘Thermodynamic evaluation and optimization of the LiC1—NaC1—KC1—RbC1—CsC1—MgC12—SrC12 system using the modified quasichemical model’, Can. Metall. Q., 2000, 39, 405–420.
12.
CHARTRANDP. and PELTONA. D.: ‘Thermodynamic evaluation and optimization of the LiCl—NaCl—KC1—RbC1—CaC1—MgC12—SrC12—BaC12 system using the modified quasichemical model’, Can. Metall. Q., 2001, 40, 13–32.
13.
ROBELINC., CHARTRANDP. and PELTONA. D.: ‘Thermodynamic evaluation and optimization of the MgC12—CaC12—MnC12—FeCl2—CoC12—NiC12 system’, J. Chem. Therm., 2004, 36, 793–808.
14.
ROBELINC., CHARTRANDP. and PELTONA. D.: ‘Thermodynamic evaluation and optimization of the N aCl—KC1—MgC12—C aC12—MnC12—FeC12—CoC12—NiC12 system’, J Chem. Therm., 2004, 36, 809–828.
15.
ROBELINC., CHARTRANDP. and PELTONA. D.: ‘Thermodynamic evaluation and optimization of the NaC1—KC1—A1C12 system’, J Chem. Therm., 2004, 36, 683–699.
16.
CHARTRANDP. and PELTONA. D.: ‘A predictive thermodynamic model for the Al—NaF—A1F3—CaF2—A1203 system’, Light Metals 2002, 245- 252.
17.
JUNGI-H., DECTEROVS. A. and PELTONA. D.: ‘Critical thermodynamic evaluation and optimization of the CaO—MgO—Si02 system’, J Eur. Ceram. Soc., 2005, 25, 313–333.
18.
WUP., ERIKSSONG., PELTONA. D. and BLANDERM.: ‘Prediction of the thermodynamic properties and phase diagrams of silicate systems — evaluation of the FeO—MgO—Si02 system’, ISH Int., 1993, 33, 25–34.
19.
UNP. L. and PELTONA. D.: ‘A structural model for binary silicate melts’, Metall. Trans. B, 1979, 10B, 667–675.
20.
MASSONC. R., SMITHB. and WHITEWAYS. G.: Can. J. Chem., 1970, 48, 1456-1464; C. R. MASSON: ‘Glass’, (ed.GotzJ.) Proc. 11 th International Congress on Glass, vol. 1, Prague, 1977, 3–41.
21.
ROMERO-SERRANOJ. A. and PELTONA. D.: ‘Extensions of a structural model for binary silicate systems’, Metall. Mater. Trans. B, 1995, 26B, 305–315.
22.
ROMERO-SERRANOJ. A.: ‘A structural model of molten silicates’, Unpublished PhD thesis, Ecole Polytechnique, Montreal, 1992.
23.
HILLERTM., JANSSONB., SUNDMANB. and AGRENJ.: ‘A two-sublattice model for molten solutions with different tendency for ionization’, Metall. Trans. A, 1985, 16A, 261–266.
24.
HUANGW, HILLERTM. and WANGX.: ‘Thermo-dynamic assessment of the CaO—MgO—Si02 system’, Metall. Mater. Trans. A, 1995, 26A, 2293–2310.
25.
PELTONA. D. and BLANDERM.: ‘Computer-assisted analysis of the thermodynamic properties and phase diagrams of slags’, Proc. Second International Symposium on Metallurgical Slags and Fluxes, TMS-AIME, Warrendale, PA, 1984, 281–294.
26.
BLANDERM. and PELTONA. D.: ‘Thermodynamic analysis of binary liquid silicates and prediction of ternary solution properties by modified quasichemical equations’, Geochim. Cosmochim. Acta, 1987, 51, 85–95.
27.
PELTONA. D. and BLANDERM.: ‘Thermodynamic analysis of ordered liquid solutions by a modified quasichemical approach — application to silicate slags’, Metall. Trans. B, 1986, 178,. 805–815.
28.
PELTONA. D., DEGTEROVS. A., ERIKSSONG.ROBELINC. and DESSUREAULTY: The modified quasichemical model — I Binary solutions’, Metall. Mater. Trans. B, 2000, 31B, 651–660.
29.
PELTONA. D. and CHARTRANDP.: The modified quasichemical model. II — Multicomponent solutions’, Metall. Mater. Trans. A, 2001, 32A, 1355–1360.
30.
PARKJ-H. and RHEEC-H.: ‘Ionic behavior of oxygen in slag’, J. Non-Crist. Solids, 2001, 282, 7–14.
31.
BLANDERM. and PELTONA. D.: ‘Analysis and prediction of the thermodynamic properties of multicomponent silicates’, Proc. Second International Symposium on Metallurgical Slags and Fluxes, TMSAIME, Warrendale, PA, 1984, 294–304.
32.
CHARTRANDP. and PELTONA. D.: ‘On the choice of geometric thermodynamic models’, J. Phase Equilibria, 2000, 21, 141–147.
33.
BALEC., PELTONA. D., THOMPSONW. and ERIKSSONG.: FactSage, www.factsage.com.
34.
JUNGI-H.: Personal communication, 2003.
35.
OSBORNE. F., DEVRIESR. C., GEEK. H. and KRANERH. M.: ‘Optimum composition of blast furnace slag as deduced from liquidus data for the quaternary system CaO–MgO–Al2O3–SiO2’, Trans AIME, J. Metals, 1954, 6, 33–45.
36.
DECTEROVA., JUNGI-H., JAKE., KANGY.B., HAYESP. and PELTONA. D.: ‘Thermodynamic modeling of the Al2O3–CaO–CoO–CrO–Cr2O3–FeO–Fe2O3–MgO–MnO–NiO–SiO2–S system and applications in ferrous process metallurgy’, Proc. 7th Int. Conf. on Molten Slags, Fluxes and Salts, Cape Town. 2004, 839–849.
37.
CHARTRANDP. and PELTONA. D.: ‘Modeling the charge compensation effect in silica-rich Na2O–K2O–Al2O3-SiO2 melts’, Calphad, 1999, 23, 219–230.
38.
REDDYR. G. and BLANDERM.: Metall. Trans. B, 1989, 20B, 137–140.
39.
PELTONA. D., ERIKSSONG. and ROMEROSERRANOA.: ‘Calculation of sulfide capacities of multicomponent slags’, Metall. Trans. B, 1993, 24B, 817–825.
40.
PELTONA. D.: ‘Thermodynamic calculations of chemical solubilities of gases in oxide melts and glasses’, Glastech. Ber., 1999, 72, 214–226.
41.
KAPOORM. L. and FROHBERGG. M.: ‘Chemical metallurgy of iron and steel’, London, Iron and Steel Institute, 17.
42.
GAYEH. and WELFRINGERJ.: ‘Modelling of the thermodynamic properties of complex metallurgical slags’, Proc. Second International Symposium on Metallurgical Slags and Fluxes, TMS-AIME, Warrendale, PA, 1984, 357–376.
