Scientific References for Thermo-Calc

Reference Lists on Thermo-Calc Package and Applications

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Reference Lists on Thermo-Calc Package and Applications The references selectively listed in this part are mainly regarding the development of the Thermo-Calc software/database/interface package, thermodynamic models implemented in the software, thermodynamic databases used together with the package and some specific applications utilizing the package.

You may find hundreds of good references available in literature, on various applications of the Thermo-Calc software/database/interface package. Such a detailed application reference list will be made public on the Thermo-Calc Software AB web site (www.thermocalc.com).

A. General References on the Thermo-Calc Package

Andersson J.O., Helander T., Höglund L., Shi P.F., and Sundman B. (2002) Thermo-Calc and DICTRA, Computational tools for materials science. Calphad, 26, 273-312.

Andersson J.-O., Fernandez Guillermet A., Hillert M., Jansson B., and Sundman B. (1986) A Compound Energy Model of ordering in a phase with sites of different coordination numbers. Acta Metallurgy, 34, 437-445.

Andersson J-O., Höglund L., Jönsson B., and Ågren J. (1990) in Purgy G.R. (Ed.) Fundamentals and Applications of Ternary Diffusion, Pergamon Press, NY, pp. 153-163.

Ansara I. and Sundman B. (1986), in Glaser P.S. (Ed.) Computer Handling and Dissemination of Data, Elsevier Science Publ., CODATA, pp. 154-158.

Borgenstam A., Engström A., Höglund L., and Ågren J. (2000) DICTRA, a tool for simulation of diffusional transformations in alloys. Journal of Phase Equilibria, 21, 269-280.

Engström A., Höglund L., and Ågren J. (1994) Metall. Mat. Trans. A, 25A, 1127-1134. Eriksson G., and Johansson T. (1978) Scandinavian Journal of Metallurgy, 7, 264. Hillert M. (1980) Calphad, 4, 1-12. Hillert M. (1986) Metall. Trans. A, 17A, 1878-1879. Hillert M. (1998) Phase Equilibria, Phase Diagrams and Phase Transformations – Their Thermodynamic Basis.

Cambridge University Press. Hillert M. and Sundman B. (1990) Scheil Reaction Scheme by Computer. Calphad, 14, 111-114. Hillert M., Jansson B., and Sundman B. (1988) Z. Metallkde, 79, 81-87. Hillert M., Jansson B., Sundman B., and Ågren J. (1985) Metall. Trans. A, 16A, 261-266. Jansson B. (1984) Computer Operated Methods for Equilibrium Calculations and Evaluation of Thermodynamic

Model Parameters. Royal Institute of Technology, Ph.D. Dissertation. Jansson B., Jönsson B., Sundman B., and Ågren J. (1993) The Thermo-Calc project, Thermochim Acta, 214, 93-96. Jansson B., Schalin M., Selleby M., and Sundman B. (1993) The Thermo-Calc database system, in computer

software in chemical and extractive metallurgy. In: Bale C.W. and Irons G.A. (Eds.) Computer Software in Chemical and Extractive Metallurgy (The Met. Soc. of CIM, Quebec), pp. 57-71.

Kaufman L. and Bernstein H. (1970) Computer Calculation of Phase Diagrams, Acad. Press, NY, pp. 16-28. Sundman B. (1981) Royal Institute of Technology, Ph.D. Dissertation. Sundman B. (1990) Review of alloys modelling. Anales de Fisica, Serie B, 86, 69-82. Sundman B. (1991) Calphad, 15, 109-119. Sundman B. (1991) Thermodynamic databanks, visions and facts. Scandinavian Journal of Metallurgy, 20, 79-

85. Sundman B. (1991) Thermo-Calc, a general tool for phase diagram calculations. In: Doyama M., Suzuki T., Kihara

J., and Yamamoto R. (Eds.) Computer Aided Innovation of New Materials. Elsevier Science Publishers B. V. (North Holland).

Sundman B. (1993) Thermodynamics for materials design. Journal of Chemical Physics, 90, 275-280 Sundman B. and Mohri T. (1990) Z. Metallkde, 81, 251-254. Sundman B. and Shi P.F. (1997) Applications of Thermo-Calc in high-temperature materials chemistry.

Electrochemical Society Proceedings [Spear K.E. (Ed.) Proceedings of the Ninth International Conference on "High Temperature Materials Chemistry", University Park, PA], 97-39, 52-59.

Sundman B. and Ågren J. (1981) Journal of Physics and Chemistry of Solids, 42, 297-301. Sundman B., Jansson B., and Andersson J-O. (1985) The Thermo-Calc databank system. Calphad, 9, 153-199.

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Sundman B., Jansson B., and Schalin M. (1993) Journal of Phase Equilibria, 14, 573-562. Sundman B., Jansson B., Andersson J.-O., Ågren J., Gustafson P., Lindquist A., Fernandez Guillermet A., and Hillert

M. (1983) Thermo-Calc, a databank for thermochemical calculations. In: Schwarz S., Watson D., and Alvfeldt O. (Eds.) Nonbiliographic Data Banks in Science and Technology, CODATA/Unesco/DFI Seminar, Stockholm Oct 15-22, 1983.

Ågren J. (1992), Acta Metallurgy, 30, 841-851.




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B. References on the Thermo-Calc Models

Andersson J.-O., Fernandez Guillermet A., Hillert M., Jansson B., and Sundman B. (1986) A Compound Energy Model of ordering in a phase with sites of different coordination numbers. Acta Metallurgy, 34, 437-445.

Andersson J.-O., Fernandez Guillermet A., Gustafson P., Hillert M., Jansson B., Jönsson B., Sundman B., and Ågren J. (1987) A new method of describing lattice stabilities. Calphad, 11, 93-98.

Ansara I. and Sundman B. (2000) Calculation of the magnetic contribution for intermetallic compounds. Calphad, 24, 181-182.

Ansara I., Burton B., Chen Q., Hillert M., Fernandez-Guillermet A., Fries S.G., Lukas H.L., Seifert H.J., and Oates W.A. (2000) Models for composition dependence. Calphad, 24, 19-40.

Ansara I., Chatillon C., Lukas H.L., Nishizawa T., Ohtani H., Ishida K., Hillert M., Sundman B, Argent B.B., Watson A., Chart T.G., and Anderson T. (1994) A binary database for III-V compound semiconductor systems, Calphad, 18, 177-222.

Ansara I., Sundman B., and Willemin P. (1988) Thermodynamic modeling of ordered phases in the Ni-Al system. Acta Metallurgy, 36, 977-982.

Atkins P.W. (1982) Physical Chemistry (2nd Edition), Oxford University Press. Barry T.I., Dinsdale A.T., Gisby J.A., Hallstedt B. Hillert M., Jansson B., Jonsson S., Sundman B., and Taylor J.R.

(1992) The Compound Energy Model for ionic solutions with applications to solid oxides. Journal of Phase Equilibria, 13(5), 459-476.

Belonoshko A.B. and Saxena S.K. (1992) A unified equation of state for fluids of C-H-O-N-S-Ar composition and their mixtures up to very high temperatures and pressures. Geochimica et Cosmochimica Acta, 56, 3611-3626.

Belonoshko A.B., Shi P.F., and Saxena S.K. (1992) SUPERFLUID: A FORTRAN-77 program for calculation of Gibbs free energy and volume of C-H-O-N-S-Ar mixture. Computers and Geosciences, 18, 1267-1269.

Borgenstam A., Engström A., Höglund L., and Ågren J. (2000), Journal of Phase Equilibria, 21(3), 269-280. Burshtein A.I. (1995) Introduction to Thermodynamics and Kinetic Theory of Matter, New York, John Wiley &

Sons. Ciavatta L. (1990) The specific interaction theory in equilibrium analysis. Some empirical rules for estimating

interaction coefficients of metal ion complexes. Ann Chim. (Rome), 80, 255-263. Fries S.G., Lukas H.L., Ansara I., and Sundman B. (1998) The Bragg-William-Gorsky (BWG) ordering treatment

in the Compound Energy Formalism (CEF), Ber Bunsenges. Phys Chem, 102, 1102-1110. Frisk K. and Selleby M. (2001) The compound energy formalism: Applications. Journal of Alloys and Compounds,

320, 177-188. Gaye H. and Welfringer J. (1984) in Fine H.A. and Gaskell D.R. (Eds.) 2nd Intl. Sump. On Metallurgical Slags and

Fluxes, Warrendale, PA (Met. Soc. of AIME), p. 357. Haar L., Gallagher J.S., and Kell G.S. (1984) NBS/NRC Steam Tables. Thermodynamic and Transport Properties

and Computer Programs for Vapor and Liquid States of Water in SI Units. McGraw-Hill, New York, 318 p. Hallstedt B. and Hillert M. (1990) On the dilute solution laws for ionic compounds. Calphad, 14, 23-26. Hallstedt B., Hillert M., Selleby M., and Sundman B. (1994) Modelling of acid and basic slags. Calphad, 18, 31-38. Helgeson H.C., Kirkham D.H., and Flowers G.C. (1981) Theoretical prediction of the thermodynamic behavior of

aqueous electrolytes at high pressures and temperatures: IV. Calculation of activity coefficients, osmotic coefficients, and apparent molal and standard and relative partial molal properties to 600oC and 5 kb. American Journal of Sciences, 281, 1249- 1516.

Hill P.G. (1990) A unified fundamental equation for the thermodynamic properties of H2O. Journal of Physical and Chemical Reference Data, 19, 1233-1274.

Hillert M. (1980) Calphad, 4, 1-12. Hillert M. (1986) Metall. Trans. A, 17A, 1878-1879. Hillert M. (1998) Progress in modelling of solutions. Calphad, 22, 127-133. Hillert M. (1998) Phase Equilibria, Phase Diagrams and Phase Transformations – Their Thermodynamic Basis.

Cambridge University Press. Hillert M. (2001) The compound energy formalism. Journal of Alloys and Compounds, 320, 161-176. Hillert M. and Schalin M. (1998) How can CALPHAD develop further as a science. Journal of Phase Equilibria, 19,

206-212. Hillert M. and Selleby M. (2001) Point defects in B2 compounds. Journal of Alloys and Compounds, 329, 208-213. Hillert M., Jansson B., and Sundman B. (1988) Z. Metallkde, 79, 81-87.




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Hillert M., Jansson B., Sundman B., and Ågren J. (1985) A Two-Sublattice Model for molten solutions with different tendency for ionization. Metall. Trans. A, 16A, 261-266.

Hillert M., Jansson B., and Sundman B. (1988) Application of the Compound Energy Model to oxide systems. Z Metallkde, 79, 81-87.

Hillert M., Jansson B., and Sundman B. (1990) A model for silicate melts. Metall. Trans. B, 21B, 404-406. Inden G. and Meyer W.O. (1975) Z. Metallkde, 66, 725-727. Johnson J.M. and Norton D. (1991) Critical phenomena in hydrothermal system: State, thermodynamic,

electrostatic, and transport properties of H2O in the critical region. American Journal of Science, 291, 541-648.

Johnson J.M., Oelkers E.H., and Helgeson H.C. (1992) SUPCRT92: A software package for calculating the standard molal thermodynamic properties of minerals, gases, aqueous species, and reactions from 1 to 5000 bar and 0 to 1000oC. Computers and Geosciences, 18, 899-947.

Jordan A.S. (1979) in Chang Y.A. and Smith J.F. (Eds.) Calculations of Phase Diagrams and Thermochemistry of Alloy Phases, p. 100.

Kikuchi R. (1951) Phys. Rev., 81, 998. Klotz I.M. and Rosenberg R.M. (2000) Chemical Thermodynamics: Basic Theory and Methods (6th Edition), New

York, John Wiley & Sons. Kondepudi D. and Prigogine I. (1998) Modern Thermodynamics – From Heat Engines to Dissipative Structures,

New York, John Wiley & Sons. Kumar K.C.H., Ansara I., and Wollants P. (1998) Sublattice modelling of the µ-phase. Calphad, 22, 323-334. Kusoffsky A. and Sundman B. (1998) Thermodynamic modelling of short range order using the Compound

Energy Formalism , Ber Bunsenges. Phys. Chem., 102, 1111-1115. Kusoffsky A. and Sundman B. (1998) A simplified short range order model suitable for multicomponent alloys,

Z Metallkde, 89, 836-839. Kusoffsky A. and Sundman B. (1998) Irregular composition dependence of the configurational heat capacity in

the modelling of ordered alloys. Journal of Physics and Chemistry of Solids, 59(9) 1549-1554. Levelt Sengers J.M.H., Kamgar-Parsi B., Balfour F.W., and Sengers J.V. (1983a) Thermodynamic properties of

steam in the critical region. Journal of Physical and Chemical Reference Data, 12, 1-28. Levelt Sengers J.M.H., Morrison G., and Chang R.F. (1983b) Critical behavior in fluids and fluid mixtures. Fluid

Phase Equilibria, 14, 19-44. Ohnuma I., Ikeda O., Kainuma R., Sundman B., and Ishida K. (1998) Interaction between magnetic and chemical

ordering using the Compound-Energy Model. Z. Metallkde, 89, 847-854. Pitzer K.S. (1973) Thermodynamics of electrolytes. I. Theoretical basis and general equations. Journal of

Physical Chemistry, 77, 268-277. Pitzer K.S. (1991) Ion interaction approach: theory and data correlation. In: Pitzer K.S. (Ed.) Activity Coefficients

in Electrolyte Solutions. 2nd Edition, CRC Press, pp. 75-153. Prigogine I. and Defay R. (1958) Chemical Thermodynamics, London, Longmans. Saunders N. and Miodownik A.P. (1998) CALPHAD (Calculation of Phase Diagrams): A Comprehensive Guide.

Cambridge. Saxena S.K. (1996) Deep mantle and core thermodynamics: Theory. In: High Pressure and High Temperature

Research on Lithosphere and Mantle Materials (Proceedings of the International School on Earth and Planetary Sciences, Siena), pp. 15-26.

Saxena S.K., Chatterjee N., Fei Y.W., and Shen G.Y. (1993) An Assessment of Thermodynamics of Oxides and Silicates. Springer-Verlag, New York.

Sengers J.V. and Levelt Sengers J.M.H. (1984) A universal representation of the thermodynamic properties of fluids in the critical region. International Journal of Thermophysics, 5, 195-208.

Sengers J.V. and Levelt Sengers J.M.H. (1986) Thermodynamic properties of fluids near the critical point. Annual Review of Physical Chemistry, 37, 189-222.

Sengers J.V. and Watson J.T.R. (1986) Improved international formulations for the viscosity and thermal conductivity of water substance. Journal of Physical and Chemical Reference Data, 15, 1291-1314.

Shi P.F. and Saxena S.K. (1992) Thermodynamic modeling of the C-H-O-S fluid system. American Mineralogist, 77, 1038-1049.

Shi P.F., Saxena S.K., and Eriksson G. (1992) Thermodynamic Models, Methods and Databases Used in Studying Geochemical Processes of Hydrothermal Systems. Uppsala University.

Shi P.F., Saxena S. K., Zhang Z., and Sundman B. (1994) Thermodynamics of the Ca-Mg-Fe-Al-Si-O pyroxenes: I. Theoretical model and assessment of the Ca-Mg-Si-O system. Calphad, 18, 47-70.




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Shock E.L., Oelkers E.H., Johnson J.W., Sverjensky D.A., and Helgeson H.C. (1992) Calculation of the thermodynamic properties of aqueous species at high pressures and temperatures. Effective electrostatic radii, dissociation constants and standard partial molal properties to 1000oC and 5 kbar. J. Chem. Soc. Faraday Trans., 88(6), 803-826.

Sundman B. (1991) Modification of the Two-Sublattice Model for liquids. Calphad, 15, 109-119. Sundman B. (1996) Implementation of the Ising Model in the Compound Energy Method, Z Metallkd, 87, 529-

534. Sundman B. (1996) Implementation of pair-CVM in the Compound Energy Method. In: Nishijima S. and Onodera

H. (Eds.) Procedings of an International Workshop on "Computer Modelling and Simulation for Materials Design'', (NRIM, Japan, January 1996), pp. 126-131.

Sundman B. and Aldinger F. (1995) Proceedings of the "Workshop on Data for Compounds and other End-members of Solutions'' (Ringberg, Germany, 1995). Calphad, 19(4).

Sundman B. and Mohri T. (1990) Implementation of Cluster Variation Method in the framework of a general thermodynamic databank. Z Metallkde. 81, 251-254.

Sundman B. and Ågren J. (1981) Journal of Physics and Chemistry of Solids, 42, 297-301. Sundman B. and Ågren J. (1983) The Sublattice Model. Materials Research Society, Symp. Proc. 19, 115-127. Sundman B. and Ågren J. (1981) A Regular Solution Model for phases with several components and sublattices,

suitable for computer applications. Journal of Physics and Chemistry of Solids, 42, 297-301. Sundman B., Fries S.G., and Oates W.A. (1998) Incorporation of cluster expansion theory into the Coumpound

Energy Formalism, Calphad, 22, 355-357. Uematsu M. and Franck E.U. (1980) Static dielectronic constant of water and steam. Journal of Physical and

Chemical Reference Data, 9, 1291-1330. Widmark H. (1991), Scandinavian Journal of Metallurgy, 20, 72-78. Wolery T.J. (1979) Calculations of Chemical Equilibrium between Aqueous Solution and Minerals: The EQ3/6

Software Package. National Technical Information Service, UCRL-52658. Wolery T.J., Isherwood D.J., Jackson K.J., Delany J.M., and Puigdomenech I. (1984) EQ3/6: Status and Applications.

Lawrence Livermore National Laboratory, UCRL-91884. Xiong W., Chen Q., Korzhavyi P., and Selleby M. (2012) An improved magnetic model for thermodynamic

modelling. CALPHAD: Computer Coupling of Phase Diagrams and Thermochemistry, 39, 11-20.




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C. References on the Thermo-Calc Databases

Amend J.P. and Helegeson H.C. (1997) Calculation of the standard molal thermodynamic properties of aqueous biomolecules at elevated temperatures and pressures. I. L--Amino acids. J. Chem. Soc. Faraday Trans., 93, 1927-1941.

Amend J.P. and Helegeson H.C. (2000) Calculation of the standard molal thermodynamic properties of aqueous biomolecules at elevated temperatures and pressures. II. Unfolded proteins. Biophysical Chemistry, 84, 105-136.

Amend J.P. and Shock E.L. (2001) Energetics of overall metabolic reactions of thermophilic and hyperthermophilic Archaea and Bacteria. FEMS Microbiological Review, 25, 175-243.

Ansara I. and Sundman B. (1986), in Glaser P.S. (Ed.) Computer Handling and Dissemination of Data, Elsevier Science Publ., CODATA, pp. 154-158.

Ansara I., Chatillon C., Lukas H.L., Nishizawa T., Ohtani H., Ishida K., Hillert M., Sundman B, Argent B.B., Watson A., Chart T.G., and Anderson T. (1994) A binary database for III-V compound semiconductor systems, Calphad, 18, 177-222.

Ansara I., Dupin N., Lukas H.L., and Sundman B (1997) Journal of Alloys and Compounds, 247, 20-30. ASM (1992) ASM Handbook, Volume 3, Alloy Phase Diagrams, Materials Park, Ohio, USA. Backerud L., Krol E., and Tamminen J. (1986) Solidification Characteristics of Aluminium Alloys, Vols 1 and 2,

Tangen Trykk A/S, Oslo. Ball R.G.J., Mason P.K., and Mignanelli, M.A. (1996) Application of phase equilibrium calculations to the analysis

of severe accidents in nuclear reactors. In: Hack K (Ed.) The SGTE Casebook: Thermodynamics at Work. The Institute of Materials, London.

Chevalier P.Y. (1989) Thermochimica Acta, 141, 217-226. Ciavatta L. (1990) The specific interaction theory in equilibrium analysis. Some empirical rules for estimating

interaction coefficients of metal ion complexes. Ann Chim. (Rome), 80, 255-263. COST (1998) COST 507 -- Definition of Thermochemical and Thermophysical Properties to Provide a Database

for the Development of New Light Alloys. European Cooperation in the Field of Scientific and Technical Research, European Commission.

Vol 1. Proceedings of the Final Workshop of COST 507, Vaals, the Netherlands, 1997 Vol 2. Thermochemical Database for Light Metal Alloys (Eds. Ansara I., Dinsdale A.T., and Rand M.H.) Vol 3. Critical Evaluation of Ternary Systems (Ed. Effenberg G.)

Dinsdale A. (1991) SGTE data for pure elements, Calphad, 15, 317-425. Dupin N. and Sundman B. (2000) Proceedings of the Discussion Meeting on Thermodynamics of Alloys

(TOFA2000, Stockholm), to be published in Scandinavian Journal of Metallurgy. Ghosh G., Lukas H.L., and Delaey L. (1988) Calphad, 12(3), 295-299. Gaye H. and J Welfringer J. (1984) In: Fine H.A. and Gaskell D.R. (Eds) 2nd International Symposium on

Metallurgical Slags and Fluxes, Warrendale, PA, Met Soc. of AIME, 357. Greenberg J.P. and Moller N. (1989) The prediction of mineral solubilities in natural waters: A chemical

equilibrium model for the Na-K-Ca-Cl-SO4-H2O system to high concentrations from 0 to 250oC. Geochimica et Cosmochimica Acta, 53, 2503-2518.

Haar L., Gallagher J.S., and Kell G.S. (1984) NBS/NRC Steam Tables. Thermodynamic and Transport Properties and Computer Programs for Vapor and Liquid States of Water in SI Units. Hemisphere Publishing Corp., McGraw-Hill, New York, 318 p.

Harvie, C.E. and Weare J.H. (1980) The prediction of mineral solubilities in natural waters: The Na-K-Mg-Ca-Cl-SO4-H2O system from zero to high concentrations at 25oC. Geochimica et Cosmochimica Acta, 44, 981-997.

Harvie, C.E., Moller N., and Weare J.H. (1984) The prediction of mineral solubilities in natural waters: The Na-K-Mg-Ca-H-Cl-SO4-OH-HCO3-CO3-CO2-H2O system to high ionic strength at 25oC. Geochimica et Cosmochimica Acta, 48, 723-751.

Helgeson H.C., Kirkham D.H., and Flowers G.C. (1981) Theoretical prediction of the thermodynamic behavior of aqueous electrolytes at high pressures and temperatures. IV. Calculation of activity coefficients, osmotic coefficients, and apparent molal and standard and relative partial molal properties to 600oC and 5 kb. American Sciences, 281, 1249- 1516.

Hillert M. (1986) Met. Trans. A. 17A, 1878-1879. Hillert M., Jansson B., and Sundman B. (1988) Z. Metallkde, 79, 81-87. Hillert M., Jansson B., Sundman B., and Ågren J. (1985) Metall. Trans. A, 16A, 261-266.




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Horrocks P.J. (1991) Phase Diagram and Thermodynamics of the Ag-Cd-In Ternary Alloy System, PhD Thesis, University of Manchester.

Ishida K. (1998) unpublished results. Jordan A.S. (1993) Journal of Crystal Growth, 128, 488-493. Kattner U.R. (2002) Phase diagrams for lead-free solder alloys. JOM, 54(12), 45-51. Kattner U.R. and Handwerker C.A. (2001) Calculation of phase equilibria in candidate solder alloys. Zeitschrift

für Metallkunde, 92, 740-746. Kaufman L. (1984-1990) Development of the KP Binary Alloys Database (Internal documentation). Kaufman L. and Bernstein H. (1970) Computer Calculation of Phase Diagrams, Acad. Press, NY, pp. 16-28. Li C., Du Z., and Zhang W. (2000) Thermodynamic analysis of Ga-N-C-H system for MOVPE process. Calphad, 24,

169-180. Li C., Li, J., Du Z., and Zhang W. (2000) A Thermodynamic Assessment of the Ga-In-P System. Journal of Phase

Equilibria, 21(4), 357-363. Li C., Li, J., Du Z., Lu L. and W. Zhang (2001) A Thermodynamic Reassessment of the Al-As-Ga System. Journal of

Phase Equilibria, 22(1), 26-33. Li J., Li C., and Zhang W. (1999) unpublished results. Moller N. (1988) The prediction of mineral solubilities in natural waters: A chemical equilibrium model for the

Na-Ca-Cl-SO4-H2O system to high temperatures and concentrations. Geochimica et Cosmochimica Acta, 52, 821-837.

Moon K.W., Boettinger W.J., Kattner U.R., Biancaniello F.S., and Handwerker C.A. (2000) Experimental and thermodynamic assessment of Sn-Ag-Cu solder alloys. Journal of Electronic Materials, 29, 1122-1136.

Moon K.W., Boettinger W.J., Kattner U.R., Handwerker C.A., and Lee D.J. (2001) The Effect of Pb contamination on the solidification behavior of Sn-Bi solders. Journal of Electronic Materials, 30, 45-52.

Murnaghan F.D. (1944) Proceedings of National Academy of Science, 30, 244-247. Pabalan R.T. and Pitzer K.S. (1987) Thermodynamic of concentrated electrolyte mixtures and the prediction of

mineral solubilities to high temperatures for mixtures in the system Na-K-Mg-Cl-SO4-OH-H2O. Geochimica et Cosmochimica Acta, 51, 2429-2443.

Pitzer K.S. (1991) Ion interaction approach: theory and data correlation. In: Pitzer K.S. (Ed.) Activity Coefficients in Electrolyte Solutions. 2nd Edition, CRC Press, pp. 75-153.

Plyasunov A.V. and Shock E.L. (2000) Standard state Gibbs energies of hydration of hydrocarbons at elevated temperatures as evaluated from experimental phase equilibria studies. Geochimica et Cosmochimica Acta, 64, 2811-2833.

Plyasunov A.V., O'Connell J.P., and Wood R.H. (2001a) Infinite dilution partial molar properties of aqueous solutions of nonelectrolytes. I. Equations for partial molar volumes at infinite dilution and standard thermodynamic functions of hydration of volatile nonelectrolytes at temperatures over wide ranges of conditions. Geochimica et Cosmochimica Acta, 65, 495-512.

Plyasunov A.V., O'Connell J.P., Wood R.H., and Shock E.L. (2001b) Infinite dilution partial molar properties of aqueous solutions of nonelectrolytes. II. Equations for standard thermodynamic functions of hydration of volatile nonelectrolytes over wide ranges of conditions including subcritical temperatures. Geochimica et Cosmochimica Acta, 65, 2779-2795.

Prapaipong P. and Shock E.L. (2001) Estimation of standard-state entropies of association for aqueous metal-organic complexes and chelates at 25oC and 1 bar. Geochimica et Cosmochimica Acta, 65, 3931-3953.

Prapaipong P., Shock E.L., and Koretsky C.M. (1999) Metal-organic complexes in geochemical processes: Temperature dependence of the standard thermodynamic properties of aqueous complexes between metal cations and dicarboxylate ligands. Geochimica et Cosmochimica Acta, 63, 2547-2577.

Saunders N. and Miodownik A.P. (1998) CALPHAD (Calculation of Phase Diagrams): A Comprehensive Guide. Cambridge.

Saxena S.K. (1989) Assessment of bulk modulus, thermal expansion and heat capacity of minerals. Geochimica et Cosmochimica Acta, 53, 785-789.

Saxena S.K. and Zhang J. (1990) Thermochemical and pressure-volume-temperature systematics of data on solids, Examples: tungsten and MgO. Physics and Chemistry of Minerals, 17, 45-51.


Schulte M.D., Shock E.L., and Wood R.H. (2001) The temperature dependence of the standard-state thermodynamic properties of aqueous nonelectrolytes. Geochimica et Cosmochimica Acta, 65, 3919-3930.




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SGTE (1996) The SGTE Casebook: Thermodynamics at Work (Ed. Hack K.). The Institute of Materials, London, 227 p.


Shi P.F. and Saxena S.K. (1995) The AQS Aqueous Solution Database and Its Applications. Uppsala University. Shi P.F. and Saxena S.K. (1995) The GEOCHEM Geochemical/Environmental Database and Its Applications.

Uppsala University. Shi P.F., Saxena S.K., and Eriksson G. (1992) Thermodynamic Models, Methods and Databases Used in Studying

Geochemical Processes of Hydrothermal Systems. Uppsala University. Shock E.L. and Helgeson H.C. (1988) Calculation of the thermodynamic and transport properties of aqueous

species at high pressures and temperatures: Correlation algorithms for ionic species and equation of state predictions to 5 kb and 1000oC. Geochimica et Cosmochimica Acta, 52, 2009-2036.

Shock E.L., Helgeson H.C., and Sverjensky D.A. (1989) Calculation of the thermodynamic and transport properties of aqueous species at high pressures and temperatures: Standard partial molal properties of inorganic neutral species. Geochimica et Cosmochimica Acta, 53, 2157-2183.

Shock E.L. and Helgeson H.C. (1990) Calculation of the thermodynamic and transport properties of aqueous species at high pressures and temperatures: Standard partial molal properties of organic species. Geochimica et Cosmochimica Acta, 54, 915-945.

Shock E.L. and Koretsky C.M. (1993) Metal-organic complexes in geochemical processes: Calculation of standard partial molal thermodynamic properties of aqueous acetate complex at high pressures and temperatures. Geochimica et Cosmochimica Acta, 57, 4899-4922.

Shock E.L. and Koretsky C.M. (1995) Metal-organic complexes in geochemical processes: Estimation of standard partial molal thermodynamic properties of aqueous complexes between metal cations and monovalent organic acid ligands at high pressures and temperatures. Geochimica et Cosmochimica Acta, 59, 1497-1532.

Shock E.L., Oelkers E.H., Johnson J.W., Sverjensky D.A., and Helgeson H.C. (1992) Calculation of the thermodynamic properties of aqueous species at high pressures and temperatures. Effective electrostatic radii, dissociation constants and standard partial molal properties to 1000oC and 5 kbar. J. Chem. Soc. Faraday Trans., 88(6), 803-826.

Shock E.L., Sassanic D.C., Willis M., and Sverjensky D.A. (1997) Inorganic species in geologic fluids: Correlations among standard molal thermodynamic properties of aqueous ions and hydroxide complexes. Geochimica et Cosmochimica Acta, 61, 907-950.

Sigworth G.K. and Elliot J.F. (1974) Metal Science, 8, 298. Sverjensky D.A., Shock E.L., and Helgeson H.C. (1997) Prediction of the thermodynamic properties of aqueous

metal complexes to 1000oC and 5 kb. Geochimica et Cosmochimica Acta, 61, 1359-1412. Tirtowidjojo M. (1986) Journal of Crystal Growth, 77, 200-209. Zabdyr L. and W. Zakulski W. (1993) Archives of Metallurgy, 38(1), 3-18. Zhang W., Li C., and Du Z. (2001) A thermodynamic database of the Al-Ga-In-P-As-Sb-C-H system and its

application in the design of an Epitaxy process for III-V semiconductors. Journal of Phase Equilibria, 22(4), 475-481.

Zhang Yu, Muhammed M, and co-workers (1997-1999) Critical evaluation of thermodynamics of complex formation of metal ions in aqueous solutions. A series of publications in Hydrometallury.

I. A description of evaluation methods (by Wang M., Zhang Y., and Muhammed M, 1997), Hydrometallury, 45, 21-36.

II. Hydrolysis and hydroxo-complexes of Cu2+ at 298.15 K (by Playsunova N.V., Wang M., Zhang Y., and Muhammed M, 1997), Hydrometallury, 45, 37-51.

III. The system Cu(I,II)-Cl--e at 298.15 K (by Wang M., Zhang Y., and Muhammed M, 1997), Hydrometallury, 45, 53-72.

IV. Hydrolysis and hydroxo-complexes of Ni2+ at 298.15 K (by Playsunova N.V., Zhang Y., and Muhammed M, 1998), Hydrometallury, 48, 43-63.

V. Hydrolysis and hydroxo-complexes of Co2+ at 298.15 K (by Playsunova N.V., Zhang Y., and Muhammed M, 1998), Hydrometallury, 48, 153-169.

VI. Hydrolysis and hydroxo-complexes of Ni2+ at 298.15 K (by Zhang Y., Playsunova N.V., and Muhammed M, 1999), Hydrometallury, 49.




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D. Selected References on Specific Thermo-Calc Applications

D.1 Assessments and Calculations on Steel Systems Andersson J.-O. and Sundman B. (1987) Thermodynamic properties of the Fe-Cr system. Calphad, 11, 83-92. Borgenstam A. and Hillert M. (1997) Driving force for f.c.c b.c.c martensites in Fe-X alloys. Acta Materials, 45,

2079-2091. Borgenstam A., Hillert M., and Ågren J. (1995) Critical temperature for growth of martensites. Acta Metallurgical

Materials, 43, 945-954. Fernandez-Guillermet A. (1982) An assessment of the Fe-Mo system. Calphad, 6, 127-140. Fernandez-Guillermet A., Hillert M., Jansson B., and Sundman B. (1981) An assessment of the Fe-S system using

a Two-Sublattice Model for the liquid phase. Metall. Trans. B, 12B, 745-754. Forsberg A. and Ågren J. (1995) Thermodynamic evaluation of the Fe-Mn-Si system and the / martensitic

transformation. Journal of Phase Equilibria, 14, 354-363. Frisk K. (1991) A thermodynamic evaluation of the Cr-N, Fe-N, Mo-N and Cr-Mo-N systems, Calphad, 15, 79-

106. Gustafson P. (1985) A thermodynamic evaluation of the C-Fe system. Scandinavian Journal of Metallurgy, 14,

259-267. Hertzman S. and Sundman B. (1982) A thermodynamic analysis of the Fe-Cr system. Calphad, 6, 67-80. Hertzman S. and Sundman B. (1984) The ferrite/austenite equilibrium in silicon steels. Metal Science, 18, 501-

502. Hertzman S. and Sundman B. (1985) A thermodynamic analysis of the Fe-Cr-Ni system. Scandinavian Journal of

Metallurgy, 14, 94-102. Jiang M., Oikawa K., Ikeshoji T., Wulff L., and Ishida K. (2001) Thermodynamic calculations of Fe-Zr and Fe-Zr-

C systems. Journal of Phase Equilibria, 22(4), 406. Kozeschnik E. and Vitek J.M. (2000) Ortho-equilibrium and para-equilibrium phase diagrams for

interstitial/substitutional iron alloys. Calphad, 24, 495-502. Lacaze J. and Sundman B. (1991) An assessment of the Fe-C-Si system. Metall. Trans A, 22A, 2211-2223. Lee B.-J. (1993) A thermodynamic evaluation of the Fe-Cr-Ni system. Journal of the Korean Institute of Metals &

Materials, 31, 480-489. Lee B.-J. (1993) A thermodynamic evaluation of the Cr-Mn and Fe-Cr-Mn systems. Metall. Trans. A, 24A, 1919-

1933. Lee B.-J. (1993) A thermodynamic evaluation of the Fe-Cr-Mn-C system. Metall. Trans. A, 24A, 1017-1025. Lee B.-J. (2001) Thermodynamic assessment of the Fe-Nb-Ti-C-N system. Metall. Mat. Trans. A, 32A, 2423-2439. Liu Z.-K., Zhang W., and Sundman B. (1995) Thermodynamic assessment of the Co-Fe-Gd systems. Journal of

Alloys and Compounds, 226, 33-45. Miettinen J. (1998) Reassessed thermodynamic solution phase data for ternary Fe-Si-C system. Calphad, 22,

231-256. Miettinen J. (1998) Approximate thermodynamic solution phase data for steels. Calphad, 22, 275-300. Miettinen J. (1999) Thermodynamic Reassessment of Fe-Cr-Ni System with Emphasis on the Iron-Rich Corner.

Calphad, 23, 231-248. Miettinen J. (1999) Thermodynamic Description of Solution Phases of Systems Fe-Cr-Si and Fe-Ni-Si with Low

Silicon Contents and with Application to Stainless Steels. Calphad, 23, 249-262. Miettinen J. and Hallstedt B. (1998) Thermodynamic assessment of the Fe-FeS-MnS-Mn system. Calphad, 22,

257-273. Oertel L.C., and Costae Silva A. (2000) Application of Thermodynamic Modeling to Slag-Metal Equilibria in

Steelmaking. Calphad, 23, 379-391. Pei B., Björkman B., Sundman B., and Jansson B. (1995) A thermodynamic assessment of the iron-antimony

system. Calphad, 19, 1-16. Su X.P., Tang N.-Y., and Toguri J.M. (2001) Thermodynamic evaluation of the Fe-Zn system. Journal of Alloys and

Compounds, 325, 129-136. Sundman B. (1991) An assessment of the Fe-O System. Journal of Phase Equilibria, 12(1), 127-140. Swartzendruber L.J. and Sundman B. (1983) The Fe-Ru (iron-ruthenium) system. Bulletin of Alloy Phase

Diagrams, 4(2), 155-160.




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Swartzendruber L.J. and Sundman B. (1983) The Fe-Os (iron-osmium) system. Bulletin of Alloy Phase Diagrams, 4(4), 396-399.

Vitek J.M., Kozeschnik E., and David S.A. (2001) Simulating the ferrite-to-austenite transformation in stainless steel welds. Calphad, 25, 217-230.

Yamashita T., Okuda K., and Obara T. (1999) Application of Thermo-Calc to the developments of high-performance steels. Journal of Phase Equilibria, 20(3), 231-237.

D.2 Assessments and Calculations on Various Alloy Systems Andersson J.-O. (1987) Thermodynamic properties of Cr-C. Calphad, 11, 271-276. Andersson J.-O. (1988) Thermodynamic properties of Mo-C. Calphad, 12, 1-8. Ansara I. and Sundman B. (1986), in Glaser P.S. (Ed.) Computer Handling and Dissemination of Data, Elsevier

Science Publ., CODATA, pp. 154-158. Ansara I., Dupin N., Lukas H.L., and Sundman B. (1995) Thermodynamic assessment of the Al-Ni system. In:

Nash P. and Sundman B. (Eds.) Proceedings of TMS Conference on Applications of Thermodynamics in the Synthesis and Processing of Materials. pp. 273-283.

Bittermann H. and Rogl P. (1997) Critical assessment and thermodynamic calculation of the ternary system Boron-Hafnium-Titanium (B-Hf-Ti). Journal of Phase Equilibria, 18(1), 24-47.

COST (1998) COST 507 -- Definition of Thermochemical and Thermophysical Properties to Provide a Database for the Development of New Light Alloys. European Cooperation in the Field of Scientific and Technical Research, European Commission.

Vol 1. Proceedings of the Final Workshop of COST 507, Vaals, the Netherlands, 1997 Vol 2. Thermochemical Database for Light Metal Alloys (Eds. Ansara I., Dinsdale A.T., and Rand M.H.) Vol 3. Critical Evaluation of Ternary Systems (Ed. Effenberg G.)

Cui Y.W., Lu X.G., and Jin Z.P. (1999) Experimental study and thermodynamic assessment of the Ni-Mo-Ta ternary system. Metall. Mat. Trans. A, 32A, 2735-2744.

Cui Y., Liu X.J., Ohnuma I., Kainuma R., Ohtani H., and Ishida K. (2001) Thermodynamic calculation of the In-Sn-Zn ternary system. Journal of Alloys and Compounds, 320, 234-241.

Davydov A.V., Kattner U.R., Josell D., Blendell J.E., Waterstrat R.M., Shapiro A.J., and Boettinger W.J. (2001) Determination of the CoTi congruent melting point and thermodynamic reassessment of the Co-Ti system. Metall. Mat. Trans. A, 32A, 2175-2186.

Du Z. and Yang H. (2000) Thermodynamic assessment of the Gd-Pd system. Journal of Alloys and Compounds, 312, 181-188.

Du Y., Wenzel R., and Schmid-Fetzer R. (1998) Thermodynamic relations in the Al-N-Ta and Al-N-V systems. Calphad, 22, 43-58.

Dumitrescu L.F.S., Ekroth M., and Jansson B. (2001) Thermodynamic assessment of the Me-Co-C systems (Me = Ti, Ta, or Nb). Metall. Trans. A, 32A, 2167-2174.

Dupin N., Ansara I., and Sundman B. (2001) Thermodynamic re-assessment of the ternary system Al-Cr-Ni. Calphad, 25, 279-298.

Dupin N., Ansara I., Lukas H.L., and Sundman B. (1997) An assessment of the Al-Ni system. Journal of Alloys and Compounds, 247, 20-30.

Fernandez-Guillermet A. and Frisk K. (1991) On thermodynamic properties of Ni nitrides and phase stability in the Ni-N system. International Journal of Thermophysics, 12, 417-431.

Feutelais Y., Schlieper A., and Fries S.G. (2000) Thermodynamic evaluation of the system Silicon - Tellurium. Calphad, 23, 365-378.

Fries S.G., Ansara I., and Lukas H.L. (2001) Thermodynamic optimisation of the Pb-Tl binary system. Journal of Alloys and Compounds, 320, 228-233.

Ghosh G. and Olson G.B. (2001) Simulation of paraequilibrium growth in multicomponent systems. Metall. Mat. Trans. A, 32A, 455-467.

Gomez-Acebo T. (1998) Thermodynamic assessment of the Ag-Zn system. Calphad, 22, 203-220. Gros J.P., Sundman B., and Ansara I. (1988) Thermodynamic modelling of the Ti-rich phases in the Ti-Al system.

Scripta Met., 22, 1587-1591. Gröbner J., Pisch A., and Schmid-Fetzer R. (2001) Thermodynamic optimization of the systems Mn-Gd and Mn-

Y using new experimental results. Journal of Alloys and Compounds, 317-318, 433-437.




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Hao Y., Qing C., Jin Z. (1999) Thermodynamic Assessment of the CaO-B2O3 System. Calphad, 23, 101-111. Jacobs M.H.G. and Spencer P.J. (1996) A critical thermodynamic evaluation of the systems Si-Zn and Al-Si-Zn.

Calphad, 20, 307-320. Jacobs M.H.G. and Spence P.J. (1998) A critical thermodynamic evaluation of the system Mg-Ni. Calphad, 22,

513-525. Jantzen T. and Spencer P.J. (1999) Thermodynamic assessments of the Cu-Pb-Zn and Cu-Sn-Zn systems.

Calphad, 22, 417-434. Kimura M. and Hashimoto K. (1999) High-temperature phase equilibria in Ti-Al-Mo system. Journal of Phase

Equilibria, 20(3), 224-230. Kusoffsky A. and Jansson B. (1997) A thermodynamic evaluation of the Co-Cr and C-Co-Cr systems. Calphad, 21,

321-333. Kusoffsky A. and Sundman B. (1998) Irregular composition dependence of the configurational heat capacity in

the modelling of ordered alloys. Journal of Physics and Chemistry of Solids, 59(9) 1549-1554. Lee B.-J. (1992) On the stability of Cr carbides, Calphad, 16, 121-149. Lee B.-J. (1996) Thermodynamic assessments of the Sn-Zn and In-Zn binary systems. Calphad, 20, 471-480. Liang P., Seifert H.J., Lukas H.L., Ghosh G., Effenberg G., and Aldinger F. (1999) Thermodynamic Modelling of the

Cu-Mg-Zn Ternary System. Calphad, 22, 527-544. Liu Y.Q., Shao G., and Homewood K.P. (2001) Thermodynamic assessment of the Ru-Si and Os-Si systems.

Journal of Alloys and Compounds, 320, 72-79. Liu Z.-K., Zhong Y., Schlom D.G., Xi X.X., and Li Q. (2001) Computational thermodynamic modeling of the Mg-B

system. Calphad, 25, 299-303. Mathon M., Jardet K., Aragon E., Satre P., and Sebaoun A. (2000) Al-Ga-Zn System: Reassessments of the three

binary systems and discussion on possible estimations and on optimisation of the ternary System. Calphad, 24, 253-284.

Mahdouk K., Sundman B., and Gachon J.-C. (1996) New results about the osmium-zirconium system. Journal of Alloys and Compounds, 241, 199-209.

Mohri T., Horiuchi T., Uzawa H., Ibaragi M., Igarashi M., and Abe F. (2001) Theoretical investigation of L10-disorder phase equilibria in Fe-Pd alloy system. Journal of Alloys and Compounds, 320, 13-18.

Morishita M., Koyama K., Yagi S., and Zhang G. (2001) Calculated phase diagram of the Ni-Mo-B ternary system. Journal of Alloys and Compounds, 314, 212-218.

Oh C.-S., Murakami H., and Harada H. (2000) Thermodynamic evaluation of the Mo-Ru system. Journal of Alloys and Compounds, 313, 199-206.

Pérez R.J. and Sundman B. (2001) Thermodynamic assessment of the Cr-Sn binary system. Calphad, 25, 59-66. Risold D., Hallstedt B., Gauckler L.J., Lukas H.L., and Fries S.G. (1996) Thermodynamic optimization of the Ca-Cu

and Sr-Cu systems, Calphad, 20, 151-60. Saunders N. and Miodownik A.P. (1998) CALPHAD (Calculation of Phase Diagrams): A Comprehensive Guide.

Cambridge. Schuster J.C. and Du Y. (2000) Experimental investigation and thermodynamic modeling of the Cr-Ni-Si system.

Metall. Mat. Trans. A, 31A, 1795-1803. Schuster J.C. and Du Y. (2000) Thermodynamic Description of the System Ti-Cr-C. Calphad, 23, 393-408. Servant C., Sundman B., and Lyon O. (2001) Thermodynamic assessment of the CuFeNi system. Calphad, 25, 79-

95. Shim J.-H., Lee H.-N., Ha H.P., Cho Y.W., and Yoon E.-P. (2001) Liquid miscibility gap in the Al-Pb-Sn system.

Journal of Alloys and Compounds, 327, 270-274. Su X.P., Tang N.-Y., and Toguri J.M. (2001) Thermodynamic evaluation of the Fe-Zn system. Journal of Alloys and

Compounds, 325, 129-136. Su X.P., Yin F.C., Huang M.W., Li Z., and Chen C.T. (2001) Thermodynamic assessment of the Pt-Sn system. Journal

of Alloys and Compounds, 325, 109-112. Sundman B., Fries S.G., and Oates W.A. (1998) A thermodynamic assessment of the Au-Cu system, Calphad, 22,

335-354. Sundman B., Fries S.G., and Oates W.A. (1999) CALPHAD-type assessement of the Au-Cu system using the

Cluster Variation Method. Z. Metallkde. Tang N.-Y., Su X., and Toguri J.M. (2001) Experimental study and thermodynamic assessment of the Zn-Fe-Ni

system. Calphad, 25, 267-277. Uhland S., Lechtman H., and Kaufman L. (2001) Assessment of the As-Cu-Ni system: An example from

archaeology. Calphad, 25, 109-124.




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Wang C.P., Liu X.J., Ohnuma I., Kainuma R., and Ishida K. (2000) Thermodynamic assessment of the Cu-Ni-Pb system. Calphad, 24, 149-167.

Watson A. and F.H. Hayes (2001) Some experiences modelling the sigma phase in the Ni-V system. Journal of Alloys and Compounds, 320, 199-206.

Xiong W., Hedström P., Selleby M., Odqvist J., Thuvander M., and Chen Q. (2011) An improved thermodynamic modeling of the Fe-Cr system down to zero kelvin coupled with key experiments. CALPHAD: Computer Coupling of Phase Diagrams and Thermochemistry, 35(3), 355-366.

Xiong W., Du Y., Hu R.-X., Wang J., Zhang W.-W., Nash P., and Lu X.-G. (2008) Construction of the Al-Ni-Si phase diagram over the whole composition and temperature ranges: thermodynamic modeling supported by key experiments and first-principles calculations. International Journal of Materials Research, 6, 598-612.

Zhang Y., Liu H., and Jin Z. (2001) Thermodynamic assessment of the Nb-Ti system. Calphad, 25, 305-317. Zhao J.-C., Ravikumar V., and Beltran A.M. (2001) Phase precipitation and phase stability in Nimonic 263. Metall.

Mat. Trans. A, 32A, 1271-1282. Zhao J.-C., Bewlay B.P., Jackson M.R., and Chen Q. (2000) Hf-Si binary phase diagram determination and

thermodynamic modeling. Journal of Phase Equilibria, 21(1), 40.

D.3 Calculations on Amorphous Phases (non-equilibrium systems) Chen Q. and Sundman B. (2001) Modeling of thermodynamic properties for Bcc, Fcc, liquid, and amorphous

iron. Journal of Phase Equilibria, 22(6), 631-644. Sha W. (2001) Thermodynamic analysis of crystallisation in amorphous solids. Journal of Alloys and Compounds,

322, L17-L18.

D.4 Calculations on Solidification Processes Chen Q. and Sundman B. (2002) Computation of partial equilibrium solidification with complete interstitial and

negligible substitutional solute back diffusion. Mater. Trans., 43(3), 551-559. Hillert M. and Sundman B. (1990) Scheil Reaction Scheme by Computer. Calphad, 14, 111-114. Hillert M., Höglund L., and Schalin M. (1999) Computer simulation of cooling curves for solidification. Metall.

Mat. Trans. A, 30A, ???. Hillert M., Höglund L., and Schalin M. (1999) Role of back diffusion studied by computer simulation. Metall. Mat.

Trans. A, 30A, 1635-1642. Ohsasa K. (2001) Numerical simulation of solidification for aluminum-base multicomponent alloy. Journal of

Phase Equilibria, 22(4), 498. Saunders N. and Miodownik A.P. (1998) CALPHAD (Calculation of Phase Diagrams): A Comprehensive Guide.

Cambridge. Schalin M. (1998) Computer simulation of cooling curves for solidification. TRITA-MAC (Royal Institute of

Technology, Stockholm), 622. Schön C.G. and Sinatora A. (1998) Simulation of solidifcation paths in high chromium white cast irons for wear

applications. Calphad, 22, 437-448. Sundman B. (1996) Preventing Clogging in a Continuous Casting Process. In: Hack K (Ed.) The SGTE Casebook:

Thermodynamics at Work. The Institute of Materials, London, pp. 183-186. Sundman B. and Ansara I. (1996) Calculation of Solidification Paths for Multicomponent Systems. In: Hack K

(Ed.) The SGTE Casebook: Thermodynamics at Work. The Institute of Materials, London, pp. 94-98. Sundman B. and Shi P.F. (1997) Applications of Thermo-Calc in high-temperature materials chemistry.

Electrochemical Society Proceedings [Spear K.E. (Ed.) Proceedings of the Ninth International Conference on "High Temperature Materials Chemistry, University Park, PA], 97-39, 52-59.

Yamada W., Matsumiya T., and Sundman B. (1991) Development of Simulator of Solidification Path and Formation of Non-metallic Inclusion during Solidification of Stainless Steel. In: Doyama M., Suzuki T., Kihara J. and Yamamoto R. (Eds.) Computer Aided Innovation of New Materials. Elsevier Science Publishers B. V. (North Holland).




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D.5 Calculations on Solute Drag Hillert M. and Sundman B. (1976) A treatment of the solute drag on moving grain boundaries and phase

interfaces in binary alloys. Acta Metallurgy, 24, 731-743. Hillert M. and Sundman B. (1977) A solute drag treatment of the transition from diffusion-controlled to

diffusionless solidification. Acta Metallurgy, 25, 11-18. Hillert M. and Schalin M. (1999) Application of a solute drag model to massive transformations. TRITA-MAC

(Royal Institute of Technology, Stockholm), 625. Schalin M. and Sundman Bo (1998) Solute drag in multi-component systems. TRITA-MAC (Royal Institute of

Technology, Stockholm), 623.

D.6 Calculations on Ceramics and Oxide-Nitride-Sulfide Systems Assal J. (1998) Thermodynamic Optimization of the Ag-Bi-Sr-Ca-Cu-O System and Application to the Processing of

Bi-2212 with Silver. ETH Ph.D. Dissertation (No. 12911), Zürich. Assal J., Hallstedt B., and Gauckler L.J. (1996) Thermodynamic evaluation of the Mg-Cu-O system. Z Metallkde,

87, 568-73. Assal J., Hallstedt B., and Gauckler L.J. (1997) Thermodynamic assessment of the silver-oxygen system. Journal

of American Ceramic Society, 80, 305460, (correction in Journal of American Ceramic Society, 81, 450-51 (1998)).

Assal J., Hallstedt B., and Gauckler L.J. (1998) Thermodynamic assessment of the Ag-Cu-O system. Journal of Phase Equilibria, 19, 351-360.

Assal J., Hallstedt B., and Gauckler L.J. (1999) Formation of the Bi-2212 compound with silver: A comparison between experimental results and the CALPHAD method. Z Metallkde, 90, 1025-30.

Assal J., Hallstedt B., and Gauckler L.J. (1999) Experimental phase-diagram study and thermodynamic optimization of the silver-strontium-copper-oxygen (Ag-Sr-Cu-O) and silver-calcium-copper-oxygen (Ag-Ca-Cu-O) systems. Journal of American Ceramic Society, 82, 3591-96.

Assal J., Hallstedt B., and Gauckler L.J. (1999) Experimental phase diagram study and thermodynamic optimization of the Ag-Bi-O system. Journal of American Ceramic Society, 82, 711-15.

Assal J., Hallstedt B., and Gauckler L.J. (2000) Thermodynamic optimization of the silver-bismuth-strontium-calcium-copper-oxygen (Ag-Bi-Sr-Ca-Cu-O) system. Journal of American Ceramic Society, 83, 911-14.

Boudéne A., Hack K., Mohammad A., Neuschutz D., Zimmermann E., Effenberg G., Fries S, Lukas H.L., Konetzki R.A., Schmid-Fetzer R., Huang W., Sundman B., Bernard C., Colinet C., Pasturel A., Pisch A., Weiss F., Rais A., Ganteaume M., Mathieu J.C., Rogez J., Argent B.B., Dinsdale A.T., and Watson A. (1995) Thermodynamic measurements and assessment of the phase diagrams in the system Y-Ba-Cu-O. High Temperature and Materials Science, 35, 159-179.

Du Y., Yashima M., Koura T., Kakihana M., and Yoshimura M. (1996) Measurement and calculation of the ZrO2-CeO2-LaO1.5 phase diagram. Calphad, 20, 95-108.

Dumitrescu L. and Sundman B. (1995) Computer simulation of the '-Sialon Synthesis. Journal of European Ceramic Socienty, 15, 89-94.

Dumitrescu L. and Sundman B. (1995) A thermodynamic reassessment of the Si-Al-O-N System. Journal of European Ceramic Socienty, 15, 239-247.

Fernandez-Guillermet A., Hillert M., Jansson B., and Sundman B. (1981) An assessment of the Fe-S system using a Two-Sublattice Model for the liquid phase. Metall. Trans. B, 12B, 745-754.

Grundy A.N., Hallstedt B., and Gauckler L.J. (2001) Thermodynamic assessment of the lanthanum-oxygen system. Journal of Phase Equilibria, 22, 105-13.

Hallstedt B. (1920) Thermodynamics and Reactions in Al-Ca-Mg-Si Alloy-Oxide Composites. KTH Ph.D. Dissertation, Stockholm.

Hallstedt B. (1990) Assessment of the CaO-Al2O3 system. Journal of American Ceramic Society, 73, 15-23. Hallstedt B. (1992) Thermodynamic assessment of the system MgO-Al2O3. Journal of American Ceramic Society,

75, 1497-507. Hallstedt B. (1992) Thermodynamic assessment of the silicon-oxygen system, Calphad, 16, 53-61.




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Hallstedt B. (1993) Thermodynamic calculation of some subsystems of the Al-Ca-Mg-Si-O system. Journal of Phase Equilibria, 14, 662-75.

Hallstedt B. (1993) The magnesium-oxygen system. Calphad, 17, 281-86. Hallstedt B., Risold D., and Gauckler L.J. (1994) Thermodynamic assessment of the copper-oxygen system.

Journal of Phase Equilibria, 15, 483-99. Hallstedt B. (1995) Thermodynamic assessment of the CaO-MgO-Al2O3 system. Journal of American Ceramic

Society, 78, 193-98. Hallstedt B., Risold D., and Gauckler L.J. (1996) Thermodynamic evaluation of the Bi-Cu-O system. Journal of

American Ceramic Society, 79, 353-58. Hallstedt B., Risold D., and Gauckler L.J. (1997) Thermodynamic assessment of the bismuth-calcium-oxygen

oxide system. Journal of American Ceramic Society, 80, 262936. Hallstedt B., Risold D., and Gauckler L.J. (1997) Thermodynamic assessment of the bismuth-strontium-oxygen

oxide system. Journal of American Ceramic Society, 80, 108594. Hillert M., Jonsson S., and Sundman B. (1992) Thermodynamic calculation of the Si-N-O system. Z Metallkde, 83,

648-654. Hillert M., Sundman B., and Wang X. (1990) An assessment of the CaO-SiO2 System. Metall. Trans. B, 21B, 303-

312. Hillert M., Selleby M., and Sundman B. (1990) An assessment of the Ca-Fe-O System. Metall. Trans. A, 21A, 2759-

2776. Hillert M., Sundman B., Wang X., and Barry T. (1991) A reevaluation of the Rankinite Phase in the CaO-SiO2

system. Calphad, 15, 53-58. Lu X. and Jin Z. (2000) Thermodynamic assessment of the BaO - TiO2 quasibinary system. Calphad, 24, 319-

338. Mao H.H., Sundman B., Wang Z.W., and Saxena S.K. (2001) Volumetric properties and phase relations of silica:

thermodynamic assessment. Journal of Alloys and Compounds, 329, 253-262. Miettinen J. and Hallstedt B. (1998) Thermodynamic assessment of the Fe-FeS-MnS-Mn system. Calphad, 22,

257-273. Risold D. (1996) Thermodynamic Modelling and Calculation of Phase Equilibria in the Bi-Sr-Ca-Cu-O System. ETH

Ph.D. Dissertation (No. 11642), Zürich. Risold D., Hallstedt B., and Gauckler L.J. (1995) Thermodynamic assessment of the Ca-Cu-O system. Journal of

American Ceramic Society, 78, 2655-61. Risold D., Hallstedt B., Gauckler L.J., Lukas H.L., and Fries S.G. (1995) The bismuth-oxygen system. Journal of

Phase Equilibria, 16, 223-34. Risold D., Hallstedt B., and Gauckler L.J. (1996) The strontium-oxygen system. Calphad, 20, 353-61. Risold D., Hallstedt B., and Gauckler L.J. (1997) Thermodynamic modelling and calculation of phase equilibria

in the strontium-calcium-copper-oxygen system at ambient pressure. Journal of American Ceramic Society, 80, 53750.

Risold D., Hallstedt B., and Gauckler L.J. (1997) Thermodynamic assessment of the strontium-copper-oxygen system. Journal of American Ceramic Society, 80, 52736.

Seifert H.J., Kussmaul A., and Aldinger F. (2001) Phase equilibria and diffusion paths in the Ti-Al-O-N system. Journal of Alloys and Compounds, 320, 19-25.

Seifert H.J., Peng J.Q., Lukas H.L., and Aldinger F. (2001) Phase equilibria and thermal analysis of Si-C-N ceramics. Journal of Alloys and Compounds, 320, 251-261.

Selleby M. and Sundman B. (1996) A reassessment of the Ca-Fe-O system. Calphad, 21, 381-392. Sundman B. (1991) An assessment of the Fe-O System. Journal of Phase Equilibria, 12(1), 127-140. Sundman B. and Aldinger F. (1995) Computer simulation of synthesis of nitride ceramics. In: Nash P., and

Sundman B. (Eds.) Proceedings of TMS Conference on Applications of Thermodynamics in the Synthesis and Processing of Materials. pp.29-36.

Teoreanu I., Sundman B., and Dumitrescu L. (1995) Design of high temperature SiAlON materials using Computational Thermodynamics, Revue Roumaine de Chimie, 40(10), 1083-1092.

Wang M. and Sundman B. (1992) Thermodynamic assessment of the Mn-O system. Metall. Trans B, 23B, 821-831.

Wu K. and Jin Z. (1997) Thermodynamic assessment of the HfO2-MgO system. Calphad, 21, 411-420. Wu K. and Jin Z. (1997) Thermodynamic assessment of the HfO2-YO1.5 quasibinary system. Calphad, 21, 421-

431.




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D.7 Calculations on Minerals and Supercritical Fluids Belonoshko A.B., Shi P.F., and Saxena S.K. (1992) SUPERFLUID: A FORTRAN-77 program for calculation of Gibbs

free energy and volume of C-H-O-N-S-Ar mixture. Computers and Geosciences, 18, 1267-1269. Fabrichnaya O.B. (1995) Thermodynamic data for FeO-MgO-SiO2 system and phase relations in the mantle

transition zone. Physics and Chemistry of Minerals, 22, 323-332. Fabrichnaya O.B. (1998) The assessment of thermodynamic parameters for solid phases in the Fe-Mg-O and Fe-

Mg-Si-O systems. Calphad, 22, 85-125. Fabrichnaya O.B. (1999) The phase relations in the system FeO-MgO-Al2O3-SiO2: Assessment of thermodynamic

properties and phase equilibria at pressures up to 30 GPa. Calphad, 23, 19-67. Fabrichnaya O.B. (2000) Thermodynamic modelling of melting in the system FeO-MgO-SiO2-O2 at pressure of

1 bar. Calphad, 24, 113-131. Fabrichnaya O.B. and Kuskov O.L. (1991) Constitution of the mantle: 1. Phase relations in the FeO-MgO-SiO2

system at 10-30 GPa. Physics of Earth and Planetary Interiors, 69, 57-71. Fabrichnaya O.B. and Kuskov O.L. (1994) Constitution of the Moon: 1. Assessment of thermodynamic properties

and reliability of phase relation calculations in the FeO-MgO-Al2O3-SiO2 system. Physics of Earth and Planetary Interiors, 83, 175-196.

Fabrichnaya O.B. and Kuskov O.L. (1994) Constitution of the Moon: 2. Composition and seismic properties of the lower mantle. Physics of Earth and Planetary Interiors, 83, 197-216.

Fabrichnaya O.B. and Sundman B. (1997) The assessment of thermodynamic parameters in the Fe-O and Fe-Si-O systems. Geochimica et Cosmochimica Acta, 61, 4539-4555.

Saxena S.K. (1989) Assessment of bulk modulus, thermal expansion and heat capacity of minerals. Geochimica et Cosmochimica Acta, 53, 785-789.

Saxena S.K. (1996) Earth mineralogical model: Gibbs free energy minimization computation in the system MgO-FeO-SiO2. Geochimica et Cosmochimica Acta, 60, 2379-2395.

Saxena S.K. and Shen G (1992) Assessed data on heat capacity, thermal expansion and compressibility for some oxides and silcates. Journal of Geophysical Research, 97, 19813-19826.

Saxena S.K. and Zhang J. (1990) Thermochemical and pressure-volume-temperature systematics of data on solids, Examples: tungsten and MgO. Physics and Chemistry of Minerals, 17, 45-51.



Shi P.F. and Saxena S.K. (1992) Fluid fugacities and phase equilibria in the Fe-Si-O-H-S system. American Mineralogists, 77, 1050-1066.

Shi P.F. and Saxena S.K. (1992) Thermodynamics of the Fe-Si-C-H-O-S system: Phase equilibria involving graphite. CAMPADA-Project Report.

Shi P.F. (1992) Thermodynamics of the Ca-Fe-Si-H-O-S system: Stabilities of the andradite-hedenbergite skarns. CAMPADA-Project Report.

Shi P.F., Saxena S.K., and Eriksson G. (1992) Thermodynamic models, methods and databases used in studying geochemical processes of hydrothermal systems. Uppsala University.

Shi P.F., Saxena S.K., and Sundman B. (1992) Sublattice solid solution model and its application to orthopyroxene (Mg,Fe)2Si2O6. Physics and Chemistry of Minerals, 18, 393-405.

Shi P.F., Saxena S. K., Zhang Z., and Sundman B. (1994) Thermodynamics of the Ca-Mg-Fe-Al-Si-O pyroxenes: I. Theoretical model and assessment of the Ca-Mg-Si-O system. Calphad, 18, 47-70.

Shi P.F., Saxena S.K., Zhang Z., and Sundman B. (1996) Re-assessment of the Ca-Mg-Si-O pyroxenes, Calphad, 20, 93-94.

Shi P.F., Saxena S. K., Zhang Z., and Sundman B. (1994) Thermodynamics of the Ca-Mg-Fe-Al-Si-O pyroxenes: II. Assessment of the Ca-Fe-Si-O and Mg-Al-Si-O systems. CAMPADA-Project Report.

Swamy V., Saxena S.K., and Sundman B. (1994) An assessment of the one-bar liquidus phase relations in the MgO-SiO2 system. Calphad, 18, 157-164.

Swamy V., Saxena S.K., Sundman B., and Zhang J. (1994) A thermodynamic assessment of silica phase diagrams, Journal of Geophysical Research, 99(B6), 11787-11794.




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D.8 Calculations on Aqueous Solution Involving Interaction Systems Campbell C.E. (1997) System Design of High Performance Stainless Steels. Northwestern University Ph.D.

Dissertation. Shi P.F. (1998) Heterogeneous equilibrium calculations involving aqueous solution using Thermo-Calc. Calphad

XXVII Technical Program and Abstract (May, 1998, Beijing, China), 65. Shi P.F. (1999) Applications of Thermo-Calc aqueous solution databases. Calphad XXVIII Technical Program and

Abstract (May, 1999, Grenoble, France), 134. Shi P.F. and Sundman B. (1997) Aqueous solution models, databases and modules implemented in Thermo-

Calc. Calphad XXVI Technical Program and Abstract (May, 1997, Palm Coast, Florida, USA), 5e. Shi P.F., Saxena S.K., and Eriksson G. (1992) Thermodynamic models, methods and databases used in studying

geochemical processes of hydrothermal systems. Uppsala University. Shi P.F., Saxena S.K., Smellie J., Eriksson G., and Pagel M. (1995) Simulation of geochemical processes involved

in the origin and evolution of the Cigar Lake uranium deposit. SKB Internal Technical Reports. Sundman B. and Shi P.F. (1997) Applications of Thermo-Calc in high-temperature materials chemistry.

Electrochemical Society Proceedings [Spear K.E. (Ed.) Proceedings of the Ninth International Conference on "High Temperature Materials Chemistry, University Park, PA], 97-39, 52-59.

Zhang Yu, Muhammed M, and co-workers (1997-1999) Critical evaluation of thermodynamics of complex formation of metal ions in aqueous solutions. A series of publications in Hydrometallury.

VII. A description of evaluation methods (by Wang M., Zhang Y., and Muhammed M, 1997), Hydrometallury, 45, 21-36.

VIII. Hydrolysis and hydroxo-complexes of Cu2+ at 298.15 K (by Playsunova N.V., Wang M., Zhang Y., and Muhammed M, 1997), Hydrometallury, 45, 37-51.

IX. The system Cu(I,II)-Cl--e at 298.15 K (by Wang M., Zhang Y., and Muhammed M, 1997), Hydrometallury, 45, 53-72.

X. Hydrolysis and hydroxo-complexes of Ni2+ at 298.15 K (by Playsunova N.V., Zhang Y., and Muhammed M, 1998), Hydrometallury, 48, 43-63.

XI. Hydrolysis and hydroxo-complexes of Co2+ at 298.15 K (by Playsunova N.V., Zhang Y., and Muhammed M, 1998), Hydrometallury, 48, 153-169.

XII. Hydrolysis and hydroxo-complexes of Ni2+ at 298.15 K (by Zhang Y., Playsunova N.V., and Muhammed M, 1999), Hydrometallury, 49.

D.9 Calculations on Semiconductors Ansara I., Chatillon C., Lukas H.L., Nishizawa T., Ohtani H., Ishida K., Hillert M., Sundman B, Argent B.B., Watson

A., Chart T.G., and Anderson T. (1994) A binary database for III-V compound semiconductor systems, Calphad, 18, 177-222.

Chen Q., Hillert M., Sundman B., Oates W.A., Fries S.G., and Schmid-Fetzer R. (1998) Phase equilibria, defect chemistry and semiconducting properties of CdTe(s) - Thermodynamic modeling. Journal of Electronic Materials, 27(8), 961-971.

Li C., Du Z., and Zhang W. (2000) Thermodynamic analysis of Ga-N-C-H system for MOVPE process. Calphad, 24, 169-180.

Li C., Li, J., Du Z., and Zhang W. (2000) A Thermodynamic Assessment of the Ga-In-P System. Journal of Phase Equilibria, 21(4), 357-363.

Li C., Li, J., Du Z., Lu L. and W. Zhang (2001) A Thermodynamic Reassessment of the Al-As-Ga System. Journal of Phase Equilibria, 22(1), 26-33.

Li J., Li C., and Zhang W. (1999) unpublished results. Shen J.-Y., Chatillon C., and Ansara I. (1998) Influence of the elastic energy due to lattice mismatch on phase

equilibria in the epitaxy of As-Ga-In layers. Calphad, 22, 495-512. Zhang W., Li C., and Du Z. (2001) A thermodynamic database of the Al-Ga-In-P-As-Sb-C-H system and its

application in the design of an Epitaxy process for III-V semiconductors. Journal of Phase Equilibria, 22(4), 475-481.




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D.10 Calculations on Solders Kattner U.R. (2002) Phase diagrams for lead-free solder alloys. JOM, 54(12), 45-51. Kattner U.R. and Handwerker C.A. (2001) Calculation of phase equilibria in candidate solder alloys. Zeitschrift

für Metallkunde, 92, 740-746. Moon K.W., Boettinger W.J., Kattner U.R., Biancaniello F.S., and Handwerker C.A. (2000) Experimental and

thermodynamic assessment of Sn-Ag-Cu solder alloys. Journal of Electronic Materials, 29, 1122-1136. Moon K.W., Boettinger W.J., Kattner U.R., Handwerker C.A., and Lee D.J. (2001) The Effect of Pb contamination

on the solidification behavior of Sn-Bi solders. Journal of Electronic Materials, 30, 45-52.

D.11 Applications of the TQ and TCAPI Interfaces Borgenstam A. and Hillert M. (1996) Bainite in the light of rapid continuous cooling information. Metall. Mat.

Trans. A, 27A, 1501-1512. Borgenstam A. and Hillert M. (1997) Activation energy for isothermal martensite in ferrous alloys. Acta

Materials, 45, 651-662. Borgenstam A. and Hillert M. (1997) Driving force for f.c.c b.c.c martensites in Fe-X alloys. Acta Materials, 45,

2079-2091. Borgenstam A., Hillert M., and Ågren J. (1995) Critical temperature for growth of martensites. Acta Metallurgical

Materials, 43, 945-954. Borgenstam A., Engström A., Höglund L., and Ågren J. (2000) DICTRA, a tool for simulation of diffusional

transformations in alloys. Journal of Phase Equilibria, 21, 269-280. Ghosh G.and Olson G.B. (2001) Computational thermodynamics and the kinetics of martensitic transformation.

Journal of Phase Equilibria, 22(3), 199. Ghosh G. and Olson G.B. (2001) Simulation of paraequilibrium growth in multicomponent systems. Metall. Mat.

Trans. A, 32A, 455-467. Grafe U., Ma D., Engström A., and Fries S.G. (1998), in Thomas B.G., and Beckermann C. (Eds.) Modeling of Casting,

Welding and Advanced Solidification Processes III (TMS), 227-234. Li J., Yang C., and Dong H. (2000) Materials and Design, 22, 39-43. Liu Z.-K. (1994) Some aspects on theoretical calculation of TTT diagram: Solid-solid phase transformations. In:

Johnson W.C., Howe J.M., Laughlin D.E., and Soffa W.A. (Eds.) The Minerals, Metals and Minerals Society, pp. 39-44.

Ohsasa K., Shinmura T., and Narita T. (1999) Numerical modeling of the transient liquid phase bonding process of Ni using Ni-B-Cr ternary fille. Journal of Phase Equilibria, 20(3), 199-206.

Olson G.B. (1997) Science, 277, 1237-1242. Olson, G.B. (2000) Science, 288, 993-998. Schalin M. (1999) Computational Tools for Simulation of Phase Transformation: Applications to Massive

Transformations and Solidification. KTH Ph.D. Dissertation, Stockholm. Stephenson T.A., Campbell C.E., and Olson G.B. (1992), in Richmond R.J. and Wu S.T. (Eds.) Proceeding of the

Conference on Advanced Earth-to-Orbit Propulsion Technology (NASA Conf. Publ. MSFC), 3172, 2, 299-307.

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Scientific References for Thermo-Calc