[0001] FACT, www.crct.polymtl.ca
[0002] C.W. Bale, P. Chartrand, S.A. Decterov, G. Eriksson, K. Hack, R. Ben Mahfoud, J. Melançon, A.D. Pelton and S. Petersen, "FactSage Thermochemical Software and Databases", Calphad Journal, 62, 189-228 (2002).
[0003] C.W. Bale, A.D. Pelton and W.T. Thompson, "An Efficient Procedure for Computing Isothermal Predominance Diagrams", Can. Met. Quart., 25, 107‑112 (1986).
[0004] A.D. Pelton, W.T. Thompson, C.W. Bale and G. Eriksson, "FACT Thermochemical Databases for Calculations in Materials Chemistry at High Temperatures", High Temp. Science, 26, 231-250 (1990).
[0005] C.W. Bale, W.T. Thompson, A.D. Pelton, G. Eriksson, P.K. Talley and J. Melancon, "Recent Developments in the FACT System", Proc. Int'l Symp. on Computer Databases, CIM, (1993).
[0006] W.T. Thompson, G. Eriksson, C.W. Bale and A.D. Pelton, "Applications of FACT in High Temperature Materials Chemistry", Proc. 9th IUPAC Int'l Conf. High Temp. Mats. HTMC IX, Penn. State Univ., Electrochem. Soc. Proc., Vol. 97-39, ed K. Spear, pp. 16-30 (1997). ISBN 1-56677-190-0.
[1001] A.D. Pelton, "Calculation of a Binary Solidus When Only the Liquidus and Minimal Thermodynamic Information are Known", Ber. Bunsenges. phys. Chem., 84, 212‑17 (1980).
[1002] A.D. Pelton, H. Kohler and A. Dubreuil, "Some Useful Thermodynamic Relationships Involving Binary Phase Diagrams", Proc. Wagner Symposium, "Chemical Metallurgy ‑ A Tribute to Carl Wagner", Ed. N. Gokcen, AIME, Chicago, pp. 273‑82 (1981).
[1003] A.D. Pelton and H. Kohler, "Calculation of phase boundaries in binary systems", CALPHAD Journal, 6, 39‑48 (1982).
[1004] A.D. Pelton and M. Blander, "Computer‑Assisted Analysis of the Thermodynamic Properties and Phase Diagrams of Slags", Proc. AIME Symposium on Metallurgical Slags and Fluxes, L. Tahoe, Nevada, pp 281‑294, TMS‑AIME, Warrendale, PA (1984).
[1005] A.D. Pelton and M. Blander, "Thermodynamic Analysis of Ordered Liquid Solutions by a Modified Quasichemical Approach ‑ Application to Silicate Slags", Met. Trans., 17B, 805‑815 (1986).
[1006] M. Blander and A.D. Pelton, "Thermodynamic Analysis of Binary Liquid Slags and Prediction of Ternary Slag Properties by Modified Quasichemical Equations", Geochim. et Cosmochim. Acta., 51, 85‑95 (1987).
[1007] A.D. Pelton, "A Database and Sublattice Model for Molten Salt Solutions", Calphad J., 12, 127‑142 (1988).
[1008] A.D. Pelton, "On the Slopes of Phase Boundaries", Met. Trans., 19A, 1819‑25 (1988).
[1009] C.W. Bale and A.D. Pelton, "The Unified Interaction Parameter Formalism - Thermodynamic Consistency and Applications", Met. Trans., 21A, 1997-2002 (1990).
[1010] Y. Dessureault and A.D. Pelton "Contribution to the Quasichemical Model of Reciprocal Molten Salt Solutions", J. Chim. Phys., 88, 1811-1830 (1991).
[1011] A.D. Pelton, "The Chemical Capacitance - A Thermodynamic Solution Property", J. Chim. Phys, 89, 1931-1949 (1992).
[1012] A.D. Pelton, "Proof of Schreinemaker's Rule for General Phase Diagram Sections", J. Phase Equilibria, 16, 501‑503 (1995).
[1013] A.D. Pelton, "The Polynomial Representation of Thermodynamic Properties in Dilute Solutions", Met. Trans., 28B, 869-76 (1997).
[1014] P. Chartrand and A. D. Pelton, "Modeling the Charge Compensation Effect in Silica‑Rich Na2O-K2O-Al2O3-SiO2 Melts", Calphad Journal.23, 219-230(1999).
[1015] A.D. Pelton, S.A. Decterov, G. Eriksson, C. Robelin and Y. Dessureault, "The Modified Quasichemical Model – I Binary Solutions", Metall. and Mat. Trans., 31B,651-660 (2000).
[1016] P. Chartrand and A.D. Pelton, "On the Choice of "Geometric" Thermodynamic Models", J. Phase Equilibria, 21, 141-147 (2000).
[1017] A.D. Pelton, "Thermodynamic Modeling of Complex Solutions", Proc. J.K. Brimacombe Memorial Symposium, Canad. Inst. Min. Metall., 763-780 (2000).
[1018] A.D. Pelton, "General Phase Diagram Sections", Proc. J.M. Toguri Symposium, Canad. Inst. Min. Metall., Ottawa, pp. 45-56 (2000).
[1019] A.D. Pelton, "A General 'Geometric' Thermodynamic Model for Multicomponent Solutions", Calphad Journal, 25, 319-328 (2001).
[1020] A.D. Pelton & P. Chartrand, "The Modified Quasichemical Model II - Multicomponent Solutions", Met. & Mat. Trans., 32A, 1355-60 (2001).
[1021] P. Chartrand and A.D. Pelton, "The Modified Quasichemical Model III - Two Sublattices", Met. & Mat. Trans., 32A, 1397-1408 (2001).
[1022] A.D. Pelton & P. Chartrand, "The Modified Quasichemical Model IV - Two Sublattice Quadruplet Approximation", Met. & Mat. Trans., 32A, 1409-16 (2001).
[1023] A.D. Pelton, "Thermodynamic Models and Datbases for Slags, Fluxes and Salts", Proc. VII Int'l Conference on Molten Slags, Fluxes and Salts, South African Inst. Mining & Metallurgy, Johannesburg, pp. 607-614, (2004).
[1024] M. Hillert, B. Burton, S. K. Saxena, S. A. Decterov, K. C. Hari Kumar, H. Ohtani, F. Aldinger and A. Kussmaul, “Thermodynamic Modelling of Solutions and Alloys. Modelling of Oxides”, CALPHAD, 21 (2), 247-264 (1997).
[1025] S. A. Decterov, A. D. Pelton, H.-J. Seifert, O. Fabrichnaya, J. P. Hajra, A. Navrotsky, K. Helean, V. Swamy, A. V. da Costa e Silva and P. Spencer, “Thermodynamic Modelling of Oxide and Oxynitride Phases”, Z. Metallkd., 92, 533-549 (2001).
[1026] M. Hillert and L.I. Staffanson: “Regular Solution Model for Stoichiometric Phases and Ionic Melts,” Acta Chem. Scand., 24, 3618-26 (1970); B. Sundman and J. Ågren: “A Regular Solution Model for Phases with Several Components and Sublattices, Suitable for Computer Applications,” J. Phys. Chem. Solids, 42, 297-301 (1981).
[2001] P. Wu and A.D. Pelton, "Coupled Thermodynamic/Phase Diagram Assessment of the Rare Earth Oxide - Aluminum Oxide Binary Systems", J. Alloys and Compounds, 179, 259-287 (1992).
[2002] P. Wu, G. Eriksson and A.D. Pelton, "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", J. Am. Ceram. Soc., 76, 2065-2075 (1993).
[2003] P. Wu, G. Eriksson and A.D. Pelton, "Critical Evaluation and Optimization of the Thermodynamic Properties and Phase Diagrams of the Na2O-SiO2 and K2O-SiO2 Systems", J. Am. Ceram. Soc., 76, 2059-64 (1993).
[2004] G. Eriksson and A.D. Pelton, "Critical Evaluation and Optimization of the Thermodynamic Properties and Phase Diagrams of the CaO-Al2O3, Al2O3-SiO2 and CaO-Al2O3-SiO2 Systems", Metall. Trans., 24B, 807-816 (1993).
[2005] G. Eriksson and A.D. Pelton, "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", Metall. Trans., 24B, 795-805 (1993).
[2006] G. Eriksson, P. Wu and A.D. Pelton, "Critical Evaluation and Optimization of the Thermodynamic Properties and Phase Diagrams of the MgO-Al2O3, MnO-Al2O3, FeO-Al2O3, Na2O-Al2O3 and K2O-Al2O3 Systems", Calphad Journal, 17, 189-206 (1993).
[2007] A.D. Pelton, G. Eriksson and J.A. Romero-Serrano, "Calculation of Sulfide Capacities of Multicomponent Slags", Metall. Trans., 24B, 817-825 (1993). (Awarded TMS 1997 Extraction and Processing Science Award.)
[2008] G. Eriksson, P. Wu, M. Blander and A.D. Pelton, "Critical Evaluation and Optimization of the Thermodynamic Properties and Phase Diagrams of the MnO-SiO2 and CaO-SiO2 Systems", Canad. Met. Quart., 33, 13-22 (1994).
[2009] G. Eriksson, A.D. Pelton, E.Woermann and A. Ender, "Measurement and Thermodynamic Evaluation of Phase Equilibria in the Fe‑Ti‑O System", Ber. Bunsengesellschaft Phys. Chem., 100, 1839-49 (1996).
[2010] S. Decterov and A.D. Pelton, "Critical Evaluation and Optimization of the Thermodynamic Properties and Phase Diagrams of the CrO‑Cr2O3, CrO‑Cr2O3‑Al2O3 and CrO‑Cr2O3‑CaO Systems", J. Phase Equilibria, 17, 476-487 (1996).
[2011] S. Decterov and A.D. Pelton, "Critical Evaluation and Optimization of the Thermodynamic Properties and Phase Diagrams of the CrO-Cr2O3-SiO2, and CrO-Cr2O3-SiO2‑Al2O3 Systems", J. Phase Equilibria, 17, 488-494 (1996).
[2012] E. Jak, S. Decterov, P. Wu, P. Hayes and A.D. Pelton, "Thermodynamic Optimisation of the Systems PbO-SiO2, ZnO-SiO2 and PbO-ZnO-SiO2", Met. Trans., 28B, 1011-1018 (1997).
[2013] S. Decterov and A.D. Pelton, "Critical Evaluation and Optimization of the Thermodynamic Properties and Phase Diagrams of the CrO-Cr2O3-SiO2‑CaO System". Met. Trans., 28B, 235-242 (1997).
[2014] A.D. Pelton, G. Eriksson, G. Krajewski, M. Goebbels and E. Woermann, "Measurement and Thermodynamic Evaluation of Phase Equilibria in the Mg-Ti-O System", Z. Phys. Chem, 207, 163-180 (1998)
[2015] E. Jak, S. Decterov, P. Hayes and A. D. Pelton, "Thermodynamic Optimisation of the Systems CaO-Pb-O and PbO-CaO-SiO2", Canad. Metall. Quart., 37, 41-47 (1998).
[2016] A.D. Pelton and P. Wu, “Thermodynamic Modeling in Glass-forming Melts”, J. Noncrystalline Solids, 253, 178-191 (1999).
[2017] A.D. Pelton, "Thermodynamic Calculation of Gas Solubilities in Oxide Melts and Glasses", Glastechnische Berichte, 72, 214-226 (1999).
[2018] E. Jak, S. Decterov, A.D. Pelton & P.C. Hayes, "Coupled Experimental and Thermodynamic Study of the Zn-Fe-Si-O System", Met. & Mat. Trans., 32B, 793-800 (2001).
[2019] S. Decterov, E. Jak, P. Hayes and A.D. Pelton, "Experimental Study of Phase Equilibria and Thermodynamic Optimization of the Fe-Zn-O System", Met. & Mat. Trans., 32B, 643-658 (2001).
[2020] S.A. Decterov, I.-H. Jung and A.D. Pelton, "Thermodynamic Modeling of the FeO-Fe2O3-MgO-SiO2 System", J. Am. Ceramic Soc., 85, 2903-2910 (2002).
[2021] P. Coursol, A.D. Pelton and M. Zamalloa, "Phase Equilibria and Thermodynamic Properties of the Cu2O-CaO-Na2O System in Equilibrium with Copper", Met. & Mat. Trans., 34B, 631-638 (2003).
[2022] V. Swamy, S.A. Decterov and A.D. Pelton, "Thermodynamic Assessment of the Ge-Si-O-Cl-H System", Glass Science and Technology, u, 62‑70 (2003).
[2023] I.-H. Jung, Y.-B Kang, S.A. Decterov and A.D. Pelton, "Thermodynamic Evaluation and Optimization of the MnO-Al2O3 and MnO-Al2O3-SiO2 Systems", Met. & Mat. Trans., 35B, 259-268 (2004).
[2024] I.-H. Jung, S. Decterov, A.D. Pelton, H.-M. Kim and Y.-B. Kang, "Thermodynamic Evaluation and Modeling of the Fe-Co-O System", Acta Mat., 52[2], 507-519 (2004).
[2025] S.A. Decterov, I.-H. Jung, E. Jak, Y.-B. Kang, P. Hayes and A.D. Pelton, "Thermodynamic Modeling of the Al2O3-CaO-CoO-CrO-Cr2O3-FeO-Fe2O3-MgO-MnO-NiO2-SiO2-S System and Applications in Ferrous Process Metallurgy, Proc. VII Int'l. Conference on Molten Slags, Fluxes and Salts, South African Inst. Mining & Metallurgy, Johannesburg, pp 839-849, (2004).
[2026] Y.-B. Kang, I.-H. Jung, S. Decterov, A.D. Pelton and H.-G. Lee, "Phase Equilibria and Thermodynamic Properties of the CaO-MnO-Al2O3-SiO2 System by Critical Evaluation, Modeling and Experiment", ISIJ Int'l, 44 [6], 975-983 (2004).
[2027] Y.-B. Kang, I.-H Jung, S. Decterov, A.D. Pelton and H.-G. Lee, "Thermodynamic Evaluation and Optimization of the CaO-MnO-SiO2 and CaO-MnO-Al2O3 Systems", ISIJ Int'l, 44 [6], 965-974 (2004).
[2028] I.-H. Jung, S. Decterov and A.D. Pelton, "Critical Thermodynamic Evaluation and Optimization of the MgO-Al2O3, CaO-MgO-Al2O3 and MgO-Al2O3-SiO2 Systems", J. Phase Equilibria, 25, 329-345 (2004).
[2029] I.-H. Jung, S. Decterov and A.D. Pelton, "Thermodynamic Modeling of the MgO-Al2O3-CrO-Cr2O3 System", J. Am. Ceram. Soc., 88 [7], 1921-1928 (2005).
[2030] I.-H. Jung, S. Decterov and A.D. Pelton, "Thermodynamic Modeling of the Fe-Mg-O system", J. Phys. Chem. Solids, 65, 1683-1695 (2004).
[2031] I.-H. Jung, S. Decterov and A.D. Pelton, "Thermodynamic Modeling of the FeO-Fe2O3-MgO-SiO2 System, Metall. and Mat. Trans. B., 35B, 877-889 (2004).
[2032] I.-H. Jung, S. Decterov and A.D. Pelton, "Thermodynamic Modeling of the CaO-MgO-SiO2 System", J. Eur. Ceram. Soc., 25, 313-333 (2005).
[2033] Y.-B. Kang, I.-H. Jung and H.-G. Lee, "Critical thermodynamic evaluation and optimization of the MnO-"TiO2"-"Ti2O3 System, Calphad, 30, 235-247 (2006).
[2034] Y.-B. Kang, I.-H. Jung and H.-G. Lee, "Critical thermodynamic evaluation and optimization of the MnO-SiO2"TiO2"-"Ti2O3 System, Calphad, 30, 226-234 (2006).
salt systems
[3001] A.D. Pelton, A. Gabriel and J. Sangster, "Liquidus Measurements and Coupled Thermodynamic-Phase Diagram Analysis of the NaCl‑KCl System", J. Chem. Soc., Farad. Trans. I, 81(5), 1167‑1172 (1985).
[3002] J. Sangster and A.D. Pelton, "Phase Diagrams and Thermodynamic Properties of the 70 Binary Alkali Halide Systems Having Common Ions", J. Phys. Chem. Ref. Data, 16(3), 509‑61 (1987).
[3003] Y. Dessureault, J. Sangster and A.D. Pelton, "Coupled Phase Diagram-Thermodynamic Analysis of the 24 Binary Systems A2CO3‑AX and A2SO4‑AX where A = Li, Na, K and X = Cl, F, NO3, OH", J. Phys. Chem. Ref. Data, 19(5), 1149-1178 (1990).
[3004] Y. Dessureault, J. Sangster et A.D. Pelton, "Evaluation Critique des Données Thermodynamiques et des Diagrammes de Phases des Systèmes AOH‑AX, ANO3‑AX, ANO3‑BNO3, AOH‑BOH où A, B = Li, Na, K et X = Cl, F, NO3, OH", J. Chim. Phys., 87(3), 407-453 (1990).
[3005] Y. Dessureault, J. Sangster and A.D. Pelton, "Coupled Phase Diagram/Thermodynamic Analysis of the 9 Common‑ion Binary Systems Involving the Carbonates and Sulfates of Li, Na and K", J. Electrochem. Soc., 137(9), 2941-50 (1990).
[3006] J. Sangster and A.D. Pelton, "Thermodynamic Calculation of Phase Diagrams of the 60 Common-Ion Ternary Systems Containing Cations Li, Na, K, Rb, Cs and Anions F, Cl, Br, I", J. Phase Equilibria, 12(5), 511-537 (1991).
[3007] P. Chartrand and A.D. Pelton, "Thermodynamic Evaluation and Optimization of the LiCl-NaCl-KCl-RbCl-CsCl-MgCl2-CaCl2-SrCl2 System Using the Modified Quasichemical Model", Canad. Metall. Quart., 39(4), 405-420 (2000).
[3008] P. Chartrand and A.D. Pelton, "Thermodynamic Evaluation and Optimization of the LiCl-NaCl-KCl-RbCl-CsCl-MgCl2-CaCl2 System Using the Modified Quasichemical Model", Met. & Mat. Trans., 32A, 1361-83 (2001).
[3009] P. Chartrand and A.D. Pelton, "Thermodynamic Evaluation and Optimization of the LiF-NaF-KF-MgF2-CaF2 System Using the Modified Quasichemical Model", Met. & Mat. Trans., 32A, 1385-96 (2001).
[3010] P. Chartrand and A.D. Pelton, "Thermodynamic Evaluation and Optimization of the Li, Na, K, Mg, Ca//F, Cl Reciprocal System Using the Modified Quasichemical Model", Met. & Mat. Trans., 32A, 1417-30 (2001).
[3011] P. Chartrand and A.D. Pelton, "Thermodynamic Evaluation and Optimization of the LiCl-NaCl-KCl-RbCl-CsCl-MgCl2-CaCl2-SrCl2-BaCl2 System Using the Modified Quasichemical Model", Canad. Metall. Quart., 40(1), 13-32 (2000).
[3012] P. Chartrand and A.D. Pelton, "A Predictive Thermodynamic Model for the Al-NaF-AlF3-CaF2-Al2O3 System", Light Metals 2002, 245-252 (2002).
[3013] C. Robelin, P. Chartrand and A.D. Pelton, "Thermodynamic Evaluation and Optimization of the MgCl2-CaCl2-MnCl2-FeCl2-CoCl2-NiCl2 System", J. Chem. Thermodyn., 36(9), 793-808 (2004).
[3014] C. Robelin, P. Chartrand and A.D. Pelton, "Thermodynamic Evaluation and Optimization of the NaCl-KCl-MgCl2-CaCl2-MnCl2-FeCl2-CoCl2-NiCl2 System", J. Chem. Thermodyn., 36(9), 809-28 (2004).
[3015] C. Robelin, P. Chartrand and A.D. Pelton, "Thermodynamic Evaluation and Optimization of the NaCl-KCl-AlCl3 System", J. Chem. Thermodyn., 36(8), 683-699 (2004).
[3016] C. Robelin, Master’s Thesis, Ecole Polytechnique, Montreal, 1997.
[3017] J. Sangster, “Thermodynamics and Phase Diagrams of 32 Binary Common-Ion Systems of the Group Li,Na,K,Rb,Cs//F,Cl,Br,I,OH,NO3”, J. Phase Equilibria, 21(3), 241-68 (2000).
[3018] S. Yimin, PhD Thesis, Beijing Univ. Science and Technology (1999).
[3019] E. Shibata, Unpublished work (2001).
[4001] C.E. Harvie and J.H. Weare, Geochim. Cosmochim. Acta, 44, 981 (1980).
[4002] C.E. Harvie and J.H. Weare, Geochim. Cosmochim. Acta, 48, 723 (1984).
[4003] P. Chartrand and A.D. Pelton, "Critical Evaluation and Optimization of the Thermodynamic Properties and Phase Diagrams of the Al-Mg, Al-Sr, Mg-Sr and Al-Mg-Sr Systems", J. Phase Equilibria, 15, 591-605 (1994). (Awarded Prize for Best Paper Written by a Student.)
[4004] M.-C. Heuzey and A.D. Pelton, "Critical Evaluation and Optimization of the Thermodynamic Properties of Liquid Tin Solutions", Metall. Trans., 27B, 810-828 (1996).
[4005] S.A. Decterov, J. L'Ecuyer and A.D. Pelton, "Thermodynamic Optimization of the Se-As System", J. Phase Equilibria, 18, 357-368 (1997).
[4006] F. Kongoli, Y. Dessureault and A.D. Pelton, "Thermodynamic Modeling of Liquid Fe-Ni-Co-Cu-S Mattes", Met. Trans.,29B, 591-601 (1998).
[4007] S.A. Decterov and A.D. Pelton, "Thermodynamic Modeling of Lead Distribution Among Matte, Slag and Liquid Copper", Metall. Mat. Trans., 30B, 1033-1044(1999).
[4008] S. Decterov and A.D. Pelton, “A Thermodynamic Database for Copper Smelting and Converting”, Metall. & Mat. Trans., 30B, 661-670 (1999).
[4009] F. Kongoli and A.D. Pelton, "Model Prediction of Thermodynamic Properties of Co-Fe-Ni-S Mattes", Metall. Trans., 30B, 443-450 (1999).
[4010] S.A.Decterov, Y. Dessureault and A.D. Pelton, "Thermodynamic Modeling of Zinc Distribution among Matte, Slag and Liquid Copper", Canad. Metall. Quart., 39, 43-54 (2000).
[4011] M. Piché, A.D. Pelton and C. Brochu, "A Thermodynamic Database for Magnesium Alloys", Proc. "Magnesium Technology 2003", TMS Meeting, San Diego, May 2003, TMS-AIME, Warrendale, PA., pp 295-298(2003).
[4012] P. Waldner and A.D.Pelton, "Thermodynamic Assessment of the Fe-Ni-S System", Metall. and Mat. Trans., 35B, 897-907 (2004).
[4013] P. Waldner and A.D. Pelton, "Thermodynamic Modeling of the Ni-S System", Z. Metallkunde, 95, 672-681 (2004).
[4014] I.-H. Jung, S.A. Decterov and A.D. Pelton, "A Thermodynamic Model for Deoxidation Equilibria in Steel", Met. & Mat. Trans., 35B, 493-508 (2004).
[4015] P. Waldner and A.D. Pelton, "Thermodynamic Modeling of the Fe-S System", J. Phase Equilibria and Diffusion, 26, 23-38 (2005) .
[4016] Y. Dessureault, Ph.D. thesis, Ecole Polytechnique, Montreal (1993).
[4017] M.-P. Paquin, M.Sc.App. thesis, Ecole Polytechnique, Montreal (2003)
[5001] A.D. Pelton, chapter entitled "Phase Diagrams", in "Physical Metallurgy, 3rd edition", ed. R.W. Cahn and P. Haasen, pp 328‑81, North‑Holland, N.Y. (1983).
[5002] J. Sangster and A.D .Pelton, Complete critical evaluations and calculations of thermodynamics and phase diagrams of 124 binary and 60 ternary systems, including introduction (7 pp) on coupled thermodynamic/phase diagram optimization, "Phase Diagrams for Ceramists", vol. 7, Amer. Ceram. Soc. (1989).
[5003] A.D. Pelton, chapter 1 entitled "Thermodynamics and Phase Diagrams of Materials", in "Materials Science and Technology", vol. 5, ed. R.W. Cahn, P. Haasen, E.J. Kramer, VCH, Weinheim, Germany, pp. 1-76 (1991).
[5004] A.D. Pelton, chapter "Phase Equilibria", in Encyclopedia of Applied Physics, VCH, NY, vol. 13, 297-322 (1995).
[5005] A.D. Pelton, ch. 6: "Phase Diagrams", in "Physical Metallurgy", 4th edition, ed. R.W. Cahn and P. Haasen, North Holland, Amsterdam, vol. 1, pp. 471‑534, (1996).
[5006] A.D. Pelton, section III-5 "Phase Relations", in "Pneumatic Steelmaking, vol. 3-Refractories", ed. M. Rigaud and R.A. Landy, Iron and Steel Society, Warrendale, PA, pp 83-91 (1996).
[5007] A.D. Pelton, ch. 3 : "Solution Models", in "Advanced Physical Chemistry for Process Metallurgy", ed. N. Sano, W.‑K. Lu and P. Riboud, Academic Press, NY, pp. 87-117 (1997).
[5008] A.D. Pelton, “Computational Thermodynamics”, Chapter 6 in “Computerized Physical Chemistry of Metallurgy & Materials”, Ed. Z. Qiao, Z. Xu and H. Liu, Metallurgical Industry Press, Beijing, pp. 147-161(1999).
[5009] A.D. Pelton, "Chemical Thermodynamics and Nuclear Applications", Chapter in "Chemical Thermodynamics" pp. 145-158 ed. T. Letcher, IUPAC, Blackwell Science, London (1999).
[5010] A.D. Pelton and C.W. Bale, Chapter on "Thermodynamics", pp. 25-42 in "Direct Reduced Iron", ed J. Feinman and D. R. MacRae, Iron and Steel Society, Warrendale, PA (1999).
[5011] W.T. Thompson, M. H. Kaye, C.W. Bale and A. D. Pelton, chapter 7 entitled "Thermodynamics of Aqueous Corrosion – Pourbaix Diagrams for Multi-Element Systems", in "Uhlig's Corrosion Handbook, 2nd edition", ed. R. W. Revie, pp. 125-136, Wiley, NY (2000).
[5012] A.D. Pelton, chapter entitled "Metal Extraction: Phase Diagrams", in "The Encyclopedia of Materials: Science and Technology", ed. K.H.G. Buschow, R.W. Cahn, M.C. Flemings, B. Ilschner, E.J. Kramer, and S. Mahajan, Elsevier, pp. 5358-5362 (2001).
[5013] A.D. Pelton, chapter 1 entitled "Thermodynamics and Phase Diagrams of Materials", in "Phase Transformations in Materials", ed. G. Kostorz, Wiley-VCH, Weinheim, Germany, pp 1-80 (2001).
[6001] C.W. Bale and A.D. Pelton, "Calculation of Thermodynamic Equilibria in the Carbonate Fuel Cell", Proc. Symp. on Molten Carbonate Fuel Cell Technology, pp 81‑107, Electrochem, Soc., Pennington, N.J. (1984).
[6002] M. Blander, S. Sinha, A.D. Pelton and G. Eriksson, "Calculations of the Influence of Additives on Coal Combustion Deposits", Symp. on Ash Deposition, Dallas, Am. Chem. Soc. (1989).
[6003] Y. Dessureault and A.D. Pelton, "An Optimized Thermodynamic Database for Matte-Slag-Speiss-Metal Phases in Lead Smelting", Proc. Int'l. Symp. on Computer Databases, CIM, (1993).
[6004] M. Blander, A.D. Pelton, R. Cole, J.A. Libera and K.W. Ragland, "Molten Sulfate-Carbonate Liquids in the Effluents of Wood Combustion for Power Production", Proc. 9th Int'l Symp. Molten Salts, Electrochem. Soc., Vol. 94-13, Pennington, NJ, pages 8-15 (1994).
[6005] A.D. Pelton, C.W. Bale, P.K. Talley and W.T. Thompson, "Computer-Assisted Thermodynamic Calculations and Process Simulation in Steelmaking", Proc. Canada-Japan Sympos. on Steelmaking and Continuous Casting, CIM, Montreal (1994).
[6006] P. Hudon, D.R. Baker, A.D. Pelton and P. Wu, "Disappearance of the Liquid-Liquid Miscibility Gap in the System CaO-MgO-SiO2 at High Pressure", Mineralogical Magazine, Proc. U.M. Goldschmidt Conf., Europ. Assoc. Geochem. and Geochem. Soc., Edinburgh, (1994).
[6007] M. Blander, K.W. Ragland, R.L. Cole, J.A. Libera and A.D. Pelton, "The Inorganic Chemistry of Wood Combustion for Power Production", Biomass and Bioenergy, 8, 29-38 (1995).
[6008] S. Decterov and A.D. Pelton, "Thermodynamic Calculation of Gas/Slag/Refractory Equilibria in Coal Gasification", in "Corrosion of Materials by Molten Glass", Amer. Ceram. Soc., pp. 91-103 (1996).
[6009] E. Jak, S. Decterov, P.C. Hayes and A.D. Pelton, "Thermodynamic Modelling of the System Al2O3-SiO2-CaO-FeO-Fe2O3 to Predict the Flux Requirements for Coal Ash Slags", Fuel, 77, 77-84 (1997).
[6010] M. Blander, A.D. Pelton and T. Milne, "The Inorganic Chemistry of the Combustion of Wheat Straw", Biomass and Bioenergy, 12, 295-8 (1997).
[6011] A.D. Pelton, "Thermodynamic Databases and Equilibrium Calculations in Metallurgical Processes", Pure and Applied Chemistry, 69, 969-978 (1997).
[6012] A.D. Pelton, "Thermodynamic Modelling and Phase Equilibrium Calculations in Nuclear Materials", Pure and Applied Chemistry, 69, 2245-2252 (1997).
[6013] E. Jak, S. Decterov, P.C. Hayes and A.D. Pelton, "Thermodynamic Modelling of the System PbO-ZnO-FeO-Fe2O3-CaO-SiO2 for Zn/Pb Smelting", Proc.5th Int'l. Sympos. Metall. Slags and Fluxes, AIME, Warrendale, PA, pp. 621-628 (1997).
[6014] P. Chartrand, H. Mediaas, A.D. Pelton and O. Tkatcheva, “Thermodynamic Phase Diagram Calculations and Cryoscopic Measurements in the NaCl-CaCl2-MgCl2-CaF2 System”,Proc. Int'l Terje Østvold Symposium, Røros, Norway, Eds. H.Øye and A. Waernes, pp. 11-32, Inst. Inorganic Chem, NUST, Trondheim, Norway (1998).
[6015] F. Kongoli, E. Grimsey, and A.D. Pelton "Model Prediction of the Liquidus Surface of Multi-Component Iron Silicate Smelting Slags Containing Magnesia and Calcia", Proc. EPD Congress 98, San Antonio, Texas, pp 821-845, Ed. B. Mishra, TMS-AIME, Warrendale, PA (1998).
[6016] E.Jak, B. Zhao, P.C. Hayes, S. Decterov and A.D. Pelton, "Coupled Experimental and Thermodynamic Modelling Studies of the System PbO-ZnO-FeO-Fe2O3-CaO-SiO2-Al2O3", Proc. CIM. Zinc and Lead Proc. Sympos, eds. J. Dutrizac, J.A. Gonzalez, G.L. Bolton and P. Hancock, pp. 312-333, Calgary, Canad. Inst. Met., Montreal (1998).
[6017] F. Kongoli, E. Grimsey and A.D. Pelton, Àpplication of the FACT Thermodynamic Database Computing System in Ni/Co Smelting and Converting Processes, pp 127-135 in "Computer Applications in Metallurgy and Materials Processing", Ed. S.A. Argyropoulos and M. Hasan, The Met. Soc. of CIM, Montreal (1998)
[6018] A.D. Pelton, "Thermodynamic Modeling in Glass Melt Systems-Applications for the Glass Industry", Proc. HVG/NCNG Colloquium, "Melting Processes in Glass Furnaces", Verlag der Deutschen Glastechnischen Gesellschaft, Frankfurt/M., pp. 7-12 (1998).
[6019] S. Decterov, A.D. Pelton and M. Zamalloa, "Databases and Software for Thermodynamic Simulation of Copper Smelting and Converting", in Copper 99-Cobre 99, Vol. VI, Eds. C. Diaz, C. Landolt and T. Utigard, TMS‑AIME, Warrendale, PA, pp. 293-307 (1999).
[6020] E. Jak, S. Decterov, A.D. Pelton, J. Happ, and P.C. Hayes, "Thermodynamic Modelling of the System Al2O3-SiO2-CaO-FeO-Fe2O3 to Characterise Coal Ash Slags", Impact of Mineral Impurities in Solid Fuel Combustion'97, Ed. R.P. Gupta, T.F. Wall and L. Baxter, Kluwer Academic/Plenum, NY, pp. 723-733(1999).
[6021] E. Jak, S. Decterov, B. Zhao, A.D. Pelton and P. Hayes, "Coupled Experimental and Thermodynamic Modelling Studies for Metallurgical Smelting and Coal Combustion Slag Systems", Met. & Mat. Trans., 31B, 621-630 (2000).
[6022] M. Blander, L. Unger, A. Pelton and G.Eriksson, "Nucleation Constraints Lead to Molten Chondrule Precursors in the Early Solar System", J. Phys. Chem. B, 105, 11823-11827 (2001).
[6023] H. Medias, P. Chartrand, O. Tkatcheva, A.D. Pelton, and T.Østvold "Thermodynamic Phase Diagram Calculation and Cryscopic Measurements in the NaCl-CaCl2-MgCl2-CaF2 System", Canad. Metall. Quart., 40, 33-45 (2001). Winner of best paper award 2001
[6024] R.C. John, A.D. Pelton, A.L. Young, W.T. Thompson, I.G. Wright and T.M. Besmann, "Corrosion of Metals in Hot Corrosive Gases", Advanced Materials and Processes, 160, [3], 27-31 (2002).
[6025] R.C. John, A.D. Pelton, A.L. Young, W.T. Thompson, I.G. Wright and T.M. Besmann, "Assessing Corrosion in Oil Refining and Petrochemical Processing", Proc. Symposium on High Temperature Corrosion in Energy Realted Systems, Angra dos Reis, Rio de Janeiro, (2002).
[6026] I.-H. Jung, S. Decterov, A.D. Pelton, Y.-B. Kang and H.-G. Lee, "Critical Thermodynamic Evaluation and Optimization of the CaO-MnO-Al2O3-SiO2 System and Application to Inclusion Control", Proc. CIM Symposium, Ladle and Tundish Technology, Ed. K.S. Coley and G. Brooks, Canadian Institute of Metallurgy, Montreal, pp 131-147 (2002).
[6027] R.C. John, A.D. Pelton, A. L. Young, W.T. Thompson, I.G. Wright, T.M. Besmann, and M.A. Harper,"Update on the ASSET Information System for High Temperature Corrosion", NACE‑Corrosion 2002, paper 02382, NACE International, Houston TX (2002).
[6028] I.-H. Jung, S. Decterov and A.D. Pelton, "Computer Applications of Thermodynamic Databases to Inclusion Engineering", ISSTech 2003 Conference, Volume for Ironmaking/Process Tech./Wolf Sympos. Proceedings, pp 561-570, Iron & Steel Society, Warrendale, PA (2003)
[6029] I.-H. Jung, S. Decterov and A.D. Pelton, "Computer Applications of Thermodynamic Databases to Corrosion of Refractories", Proc. UNITECR'03 Congress, Osaka, Japan, pp. 252-255 (2003).
[6030] R.C. John, A.D. Pelton, A.L. Young, P. Spencer and W.T. Thompson, "Alloy Carburization at Temperatures of 1,200 – 2,100oF (650 – 1,150oC)", NACE – Corrosion 2003, paper 03474 (2003)
[6031] R.C. John, A.D. Pelton, S. Decterov, A.L. Young, P. Spencer, W.T. Thompson, I.G. Wright and T.M. Besmann, "Predictions of Corrosion Products for Alloys Corroding in Complex Gases via Thermochemical Analyses", NACE-Corrosion 2003, paper 03501 (2003).
[6032] R.C. John, A.D. Pelton, A.L. Young, W.T. Thompson, I.G. Wright and T.M. Besmann, "Assessing Corrosion in Oil Refining and Petrochemical Processing", Materials Research 7, [1]163-173, (2004).
[6033] I.-H. Jung, S. Decterov and A.D. Pelton, "Computer Applications of Thermodynamic Databases to Inclusion Engineering", ISIJ International, 44 [3], 527-536 (2004).
[6034] R.C. John, A.L. Young, A.D. Pelton and W.T. Thompson "Sulfidation Corrosion in the Presence of Oxidizing Gases", NACE-Corrosion 2004, paper 04532, 2004.
[6035] R.C. John, A.D. Pelton, A. L. Young, W.T. Thompson, and I. G. Wright, "Predicting Equipment Lifetimes with High Temperature Corrosion Data", Proc. 6th Symposium on High Temperature Corrosion and Protection of Materials, Les Embiez, France (2004).
[6036] R.C. John, A.D. Pelton, A.L. Young, W.T. Thompson, and I.G. Wright, "Energy Savings for Ethylene and other Petrochemical Processes by Management of Equipment Corrosion and Coke Deposition", Proc. AIChE meeting, New Orleans, LA (2004).
[6037] M. Blander, A.D. Pelton, I.-H. Jung and R. Weber, "Non-equilibrium Concepts Lead to a Unified Explanation of the Formation of Chondrules and Chondrites", Meteoritics, 39, 1897-1910 (2004).
[6038] J. L'Ecuyer, A. Mouton, A. Legros, A. Selmani, J. Currie and S. A. Decterov, ”Application of Selenium-Based Alloys for Digital Radiography”, Nuclear Instr. Methods Phys. Res. A, 380, 494-496 (1996).
[7001] ChemSage - A Computer Program for the Calculation of Complex Chemical Equilibria.
G. Eriksson, K. Hack; Met. Trans. B, 21 B, 1990, 1013-1023.
[7002] Thermodynamic Studies of High Temperature Equilibria.
G. Eriksson, E. Rosen; Chemica Scripta, 4, 1973, 193-194.
[7003] Calculation of Phase Equilibria in Multicomponent Alloy Systems Using a Specially Adapted Version of the Program "SOLGASMIX". G. Eriksson, K. Hack, CALPHAD, 8, (1), 1984, 15.
[7004] Extract from: Coupled Phase Diagrams and Thermochemical Data for Transition Metal Binary Systems – I; L. Kaufman, H. Nesor; CALPHAD, 2, (1), 1978, 55.
[7005] A Thermodynamic Analysis of the Cu-O System with an Associated Solution Model.
R. Schmid, Met. Trans. B, 14B, 1983, 473.
[7006] A Regular Solution Model for Phases with Several Components and Sublattices, Suitable for Computer Applications. B. Sundman, J. Agren; J. Phys. Chem. Solids, 42, 1981, 297.
[7007] A Study of the Sigma Phase in the Co-Cr-Fe System.
J. Zhangpeng, B. Jansson; TRITA-MAC-0189, RIT, Stockholm, May, 1981.
[7008] Thermodynamic Model for very Non-Stoichiometnic Ionic Phases, Application to CeO2
M. Hillert, B. Jansson; TRITA-MAC-0272, RIT, Stockholm, Oct. 1985.
[7009] A Two-Sublattice Model for Molten Solutions with Different Tendency for lonization.
M. Hillert, B. Jansson, B. Sundman, J. Agren; Met. Trans. A, 16A, 1985, 261.
[7010] A Theoretical Evaluation of Chemical Ordering and Glass Transition in Liquid Mg-Sn Alloys. B. Jonsson, J. Agren; Met. Trans. A, 17A, 1986, 607.
[7011] The Prediction of Mineral Solubilities in Natural Waters: The Na-K-Mg-Ca-H-CI-
SO4-OH-HCO3-CO3-CO2-H2O System to High Ionic Strengths at 25°C.
C. E. Harvie, N. Moeller, J. H. Weare; Geochem. Cosmochem. Acta, 48, 1984,
723.
[7012] Conventional Chemical Potentials of Ions in Aqueous Solution.
O. Knacke, R. Schlim; Erzmetall, 37, (11), 1984, 544.
[7013] Approximate Description of the Configurational Specific Heat During a Magnetic Order-Disorder Transformation. G. Inden; Proceedings of CALPHAD V, Düsseldorf, 1976.
[7014] Computer Calculation of the Free Energy Contributions due to Chemical and/or Magnetic Ordering. G. Inden; Proceedings of CALPHAD V, Düsseldorf, 1976.
[7015] A Model for Alloying Effects in Ferromagnetic Metals.
M. Hillert, M. Jarl; CALPHAD 2, (3), 1978, 227.
[7016] A Thermochemical Database for Phase Equilibria in the System Fe-Mg-Si-0 at High Pressure and Temperature. Y. Fei, S. Saxena; Phys. Chem. Min. 13, 1986, 311.
[7017] The Chemical Equilibrium of Gaseous Systems.
R. Vonka, K. Holub; ReidI Publishing Company, Dordrecht, Holland, 1976, 162-
195.
[7018] The Virial Coefficients of Pure Gases and Mixtures - A Critical Compilation.
J. H. Dymond, E. B. Smith; Clarendon Press, Oxford, 1980.
[7019] Computer Simulation of Carbothermic Silica Reduction Processes.
T. Johansson, G. Eriksson; J. Elec. Chem. Soc. 131, 2, 1984, 365.
[7020] A Modified Aggregation Model for the Calculation of Thermodynamic State Functions of Liquid Alloys. M. Hoch, I. Arpshofen; Z. Metallkde., 75, (1984), 1, 23 (in German).
[7021] Application of the Complex Model to Systems with an Asymmetric Miscibility Gap and with Two Miscibility Gaps. M. Hoch; Z. Metallkde., 75, (1984), 4, 299.
[7022] Application of the Hoch-Arpshofen Model to Ternary, Quaternary, and Larger Systems.
M. Hoch; CALPHAD, 11, (2), 1987, 219.
[7023] Algebraic Representation of Thermodynamic Properties and the Classification of Solutions O. Redlich and A.T. Kister; Industrial Engineering Chemistry, Feb 1948, p 345
[7024] An Emperical Correlation of Second Virial Coefficients
Constantine Tsonopoulos, AIChE Journal, Vol 20(2), 1974, p 263
[8001] Parameter Estimation for Nonlinear Models - Convergence, Data and Parameter Uncertainty, and Constraints on Parameter Changes. W. B. Walton; Mathl. Comput. Modelling, 12, (2), 1989, 181.
[8002] Analysis of Lippmann Diagrams: Binary Alkali Halide Systems.
E. Konigsberger; Monatshefte fur Chemie 121, (1990), 999.
[8003] Analysis of Phase Diagrams: Employing Bayesian Excess Parameter Estimation.
E. Konigsberger, H. Gamsjager; Monatshefte fur Chemie 121, (1990), 119.
[8004] Improvement of Excess Parameters from Thermodynamic and Phase Diagram Data by a Sequential Bayes Algorithm. E. Konigsberger; CALPHAD, 15, (1), 1991, 69.
[8005] A New Optimization Routine for ChemSage.
E. Konigsberger, G. Eriksson; CALPHAD, 19, (2), 1995, 207.
[9001] “The SGTE-Casebook - Thermodynamics at work”
Edited by K. Hack,
The Institute of Materials, Materials Modelling Series, ISBN 0 901716 74X
Table of Contents:
Introduction
Part I: Theoretical Background
Basic Thermochemical Relationships
Klaus Hack
1. Thermochemistry of stoichiometric reactions
2. Thermochemistry of complex systems
Models and Data
Klaus Hack
1. Gibbs energy data for pure stoichiometric substances
2. Gibbs energies for solution phases
Graphical Representations of Equilibria
Klaus Hack
Summarising Mathematical Relationships between Gibbs Energy and other
Thermodynamic Information
Klaus Hack
Part II: Applications in Materials Science and Processes
Hot Salt Corrosion of Superalloys
Tom I. Barry and Alan T. Dinsdale
Computer Assisted Development of High Speed Steels
Per Gustafson
Using Calculated Phase Diagrams in the Selection of the Composition of Cemented
WC Tools with a Co-Fe-Ni Binder Phase
Armando Fernández Guillermet
Prediction of Loss of Corrosion Resistance in Austenitic Stainless Steels
Mats Hillert and Caian Qiu
Calculation of Solidification Paths for Multicomponent Systems
Bo Sundman and Ibrahim Ansara
Prediction of a Quasiternary Section of a Quaternary Phase Diagram
Mats Hillert and Stefan Jonsson
Estimative Treatment of Hot Isostatic Pressing of Al-Ni Alloys
Klaus Hack
The Thermodynamic Simulation in the Service of the CVD Process. Application to
the Deposition Of WSi2 Thin Films
Constantin Vahlas, Claude Bernard and Roland Madar
Calculation of the Concentration of Iron and Copper Ions in Aqueous Sulphuric Acid
Solutions as a Function of the Electrode Potential
Jürgen Korb and Klaus Hack
Thermochemical Conditions for the Production of Low Carbon Stainless Steels
Klaus Hack
Application of Phase Equilibrium Calculations to the Analysis of Severe Accidents in
Nuclear Reactors
Richard G. J. Ball, Paul K. Mason and Mike A. Mignanelli
Pyrometallurgy of Copper-Nickel-Iron Sulphide Ores: The Calculation of Distribution
of Components between Matte, Slag, Alloy and Gas Phases
Tom I. Barry, Alan T. Dinsdale, Susan M. Hodson, Jeff R. Taylor
High-Temperature Corrosion of SiC in Hydrogen-Oxygen Environments
Klaus G. Nickel, Hans L. Lukas and Günter Petzow
The Carbon Potential during Heat Treatment of Steel
Torsten Holm and John Ågren
Preventing Clogging in a Continuous Casting Process
Bo Sundman
Evaluation of EMF from a Potential Phase Diagram for a Quaternary System
Mats Hillert
Part III: Towards Process Simulation
Steady-State Calculations for Dynamic Processes
Klaus Hack
Diffusion in Multicomponent Phases
John Ågren
Production of Metallurgical Grade Silicon in an Electric Arc Furnace
Gunnar Eriksson and Klaus Hack
Multicomponent Diffusion in Compound Steel
John Ågren