Reference Lists on Thermo-Calc Package and Applications

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, 7985.
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.

Thermo-Calc Software AB
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a databank for thermochemical calculations. (1993) Journal of Phase Equilibria. and Alvfeldt O. Sundman B. Lindquist A. CODATA/Unesco/DFI Seminar. Thermo-Calc Software AB Norra Stationsgatan 93 SE-113 64 Stockholm SWEDEN info@thermocalc. Acta Metallurgy.) Nonbiliographic Data Banks in Science and Technology.com Phone: +46 8 545 959 30 Fax: +46 8 673 37 18 www.com Org. 14... 841-851. 573-562.No: 556540-6138 VAT No: SE556540613801 .. (Eds.thermocalc.. 30.. Watson D.. In: Schwarz S. (1983) Thermo-Calc. 1983.... Stockholm Oct 15-22. (1992). and Hillert M..Reference Lists on Thermo-Calc Package and Applications Sundman B. and Schalin M. Gustafson P. Fernandez Guillermet A. Ågren J. Ågren J.. Jansson B.-O. Jansson B. Andersson J.

. 80.L. Helgeson H. Calphad. Phys Chem. 318 p. Sundman B.com Phone: +46 8 545 959 30 Fax: +46 8 673 37 18 www. Burton B. and Sundman B. Hallstedt B.A.. and Flowers G. (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. (1992) SUPERFLUID: A FORTRAN-77 program for calculation of Gibbs free energy and volume of C-H-O-N-S-Ar mixture. Soc. and Anderson T. Sundman B. Ansara I.G. Engström A. Hillert M. Ann Chim. 329.. 36. and Oates W. 79.thermocalc. 320... Geochimica et Cosmochimica Acta.J.. Kirkham D. (1998) Phase Equilibria.. Fries S.1516. and Ågren J. (1990) On the dilute solution laws for ionic compounds. Hillert M. Calphad. 14. Andersson J. Trans. Journal of Alloys and Compounds. Calculation of activity coefficients. 19. Borgenstam A. 36113626. Ansara I. (1987) A new method of describing lattice stabilities. and Sundman B. 1-12. 208-213. Journal of Phase Equilibria. New York. (1986) A Compound Energy Model of ordering in a phase with sites of different coordination numbers. Chen Q. Jansson B. Sundman B.. John Wiley & Sons. Hallstedt B. Hallstedt B.. Fries S. Ansara I. and Saxena S.C. 320. and apparent molal and standard and relative partial molal properties to 600 oC and 5 kb.F. Cambridge University Press. and Ågren J.G. (1990) A unified fundamental equation for the thermodynamic properties of H 2O.No: 556540-6138 VAT No: SE556540613801 ..com Org. Ansara I. 1249. Fernandez-Guillermet A.. (1988) Z. and Sundman B.A.S. Lukas H.I. Journal of Alloys and Compounds.... 4. and Gaskell D. (2000) Calculation of the magnetic contribution for intermetallic compounds. Gaye H.. (2001) The compound energy formalism: Applications. Calphad. 357.. Gallagher J. Atkins P. (2001) Point defects in B2 compounds. 31-38. Jonsson S. Hillert M. Acta Metallurgy. 1878-1879. Calphad. Oxford University Press. Acta Metallurgy..R. and Sundman B. 127-133. Frisk K. Calphad. 177-188. (1984) in Fine H. 102. Hillert M. Hillert M. Journal of Phase Equilibria..R.C. Argent B. 22. Ciavatta L. Hillert M.A. Sundman B. 18. Ansara I. and Hillert M. (1984) NBS/NRC Steam Tables. Hillert M. Watson A... Belonoshko A.. (2000).. of AIME). Calphad. Höglund L. On Metallurgical Slags and Fluxes.. Jansson B.. and Taylor J. (1994) A binary database for III-V compound semiconductor systems. 269-280.. Hill P. (Rome). Warrendale. 19-40. (1994) Modelling of acid and basic slags.-O.B.H.. Fernandez Guillermet A.. Some empirical rules for estimating interaction coefficients of metal ion complexes.K. Hillert M. Jönsson B. 459-476.. p.I. osmotic coefficients.S. 56. Dinsdale A. 255-263. (1998) How can CALPHAD develop further as a science. Hillert M. Jansson B. Barry T. Lukas H. 161-176..B. Hillert M. (Eds. 34. Shi P. Fernandez Guillermet A. (2001) The compound energy formalism. (1998) The Bragg-William-Gorsky (BWG) ordering treatment in the Compound Energy Formalism (CEF).. Phase Diagrams and Phase Transformations – Their Thermodynamic Basis. Hillert M.. 977-982.W. (1980) Calphad. 81-87.. Gustafson P. Hillert M.Reference Lists on Thermo-Calc Package and Applications B. 18.. Journal of Physical and Chemical Reference Data.. (2000) Models for composition dependence. Journal of Phase Equilibria. 23-26. McGraw-Hill. Ohtani H. Hillert M. PA (Met. Computers and Geosciences... (1988) Thermodynamic modeling of ordered phases in the Ni-Al system. 18.B.. and Selleby M. A. and Selleby M. Thermodynamic and Transport Properties and Computer Programs for Vapor and Liquid States of Water in SI Units. 21(3). Belonoshko A.. 13(5). 1267-1269. and Schalin M. Thermo-Calc Software AB Norra Stationsgatan 93 SE-113 64 Stockholm SWEDEN info@thermocalc.. Ishida K.. American Journal of Sciences. 24. 1233-1274. Selleby M.. 93-98. Jansson B. 206-212.. Burshtein A. Seifert H. Calphad. Ber Bunsenges. (1981) Theoretical prediction of the thermodynamic behavior of aqueous electrolytes at high pressures and temperatures: IV.. Journal of Alloys and Compounds. (1990) The specific interaction theory in equilibrium analysis. References on the Thermo-Calc Models Andersson J.. 1102-1110. 24..L. New York.) 2nd Intl. 281. Nishizawa T. (1995) Introduction to Thermodynamics and Kinetic Theory of Matter. Metallkde. and Willemin P. Chatillon C.. Sump.-O.G.. and Welfringer J... and Saxena S.T. Gisby J. Haar L. and Kell G... 17A. (1998) Progress in modelling of solutions. 181-182. 177-222. 19. and Sundman B. (1986) Metall. (1982) Physical Chemistry (2nd Edition). Chart T.. Lukas H. 11. (1992) The Compound Energy Model for ionic solutions with applications to solid oxides.L.. 437-445..K.G. Hillert M..

Reference Lists on Thermo-Calc Package and Applications Hillert M. (Ed. 12. Metall. Trans.P.. and Levelt Sengers J.) Activity Coefficients in Electrolyte Solutions.F. p. electrostatic. New York.H. London. Journal of Physical and Chemical Reference Data.) Calculations of Phase Diagrams and Thermochemistry of Alloy Phases. 1-28. 102. Fei Y. Johnson J. and Wollants P.. Computers and Geosciences.. 59(9) 1549-1554.C. American Journal of Science.W.. and Sengers J. (1983b) Critical behavior in fluids and fluid mixtures. (1993) An Assessment of Thermodynamics of Oxides and Silicates.H. (1958) Chemical Thermodynamics. 18. and Helgeson H. 15. 195-208. Sengers J. (1998) A simplified short range order model suitable for multicomponent alloys. Phys. pp. Hillert M. John Wiley & Sons.. Journal of Physical and Chemical Reference Data.R. 15-26. (1994) Thermodynamics of the Ca-Mg-Fe-Al-Si-O pyroxenes: I. Journal of Physical Chemistry. aqueous species...H. In: High Pressure and High Temperature Research on Lithosphere and Mantle Materials (Proceedings of the International School on Earth and Planetary Sciences. I. 847-854.. (1988) Application of the Compound Energy Model to oxide systems. (1990) A model for silicate melts. Pitzer K. (1991) Critical phenomena in hydrothermal system: State. and Defay R. (1998) CALPHAD (Calculation of Phase Diagrams): A Comprehensive Guide. Zhang Z. and reactions from 1 to 5000 bar and 0 to 1000oC.H. 899-947. 77. (1992) SUPCRT92: A software package for calculating the standard molal thermodynamic properties of minerals. B. and Sundman B.A. Levelt Sengers J. (1986) Improved international formulations for the viscosity and thermal conductivity of water substance.F.S.V. Saxena S. (1998) Irregular composition dependence of the configurational heat capacity in the modelling of ordered alloys. 1291-1314. 89. Z.V. (2000) Chemical Thermodynamics: Basic Theory and Methods (6 th Edition).. gases.. Kusoffsky A. (1986) Thermodynamic properties of fluids near the critical point.. Metallkde... Jordan A. Calphad. (1998) Sublattice modelling of the µ-phase. (1996) Deep mantle and core thermodynamics: Theory. 998.S. 5.. (1998) Interaction between magnetic and chemical ordering using the Compound-Energy Model. (1998) Thermodynamic modelling of short range order using the Compound Energy Formalism . 77. 100.F. Ber Bunsenges. Methods and Databases Used in Studying Geochemical Processes of Hydrothermal Systems. 37. 725-727. and Miodownik A. 404-406. Chatterjee N. Kusoffsky A. 22. Kusoffsky A. 541648. 291. 21B.M. Morrison G. and Ishida K. and Saxena S.. 81-87.. Kamgar-Parsi B. and Rosenberg R. and Sundman B. Shi P. Metallkde. Klotz I.H..M. (Eds. (1985) A Two-Sublattice Model for molten solutions with different tendency for ionization.M. Z Metallkde.. Siena). Rev. (1984) A universal representation of the thermodynamic properties of fluids in the critical region.H. (1973) Thermodynamics of electrolytes.F. Ansara I. 18. Kikuchi R. Sengers J.V. (1992) Thermodynamic modeling of the C-H-O-S fluid system. John Wiley & Sons. Pitzer K. Cambridge.. thermodynamic. K. In: Pitzer K. Sundman B. 75-153. and Eriksson G. Springer-Verlag. and Sundman B. Saxena S. Saxena S. Shi P. Trans.Y.thermocalc. Saxena S. New York. 89. Jansson B.T. New York. Kainuma R.V.. (1998) Modern Thermodynamics – From Heat Engines to Dissipative Structures. (1979) in Chang Y. Chem. American Mineralogist. Saunders N. Journal of Physics and Chemistry of Solids.K.O. Kondepudi D. 19-44. 1038-1049. Balfour F.K. Uppsala University. Annual Review of Physical Chemistry.K. and Ågren J.K. 14.. 66. 47-70.S.S. pp. and Chang R. (1992) Thermodynamic Models. Sengers J.. (1951) Phys. and Levelt Sengers J. Thermo-Calc Software AB Norra Stationsgatan 93 SE-113 64 Stockholm SWEDEN info@thermocalc. Longmans. 189-222. Shi P. and Prigogine I. and Watson J.M. Jansson B. Calphad. Sundman B.M. 2nd Edition. Johnson J. 836-839. Prigogine I.. Fluid Phase Equilibria.W. Levelt Sengers J. and transport properties of H2O in the critical region. Ikeda O. Jansson B. 79. Inden G. Ohnuma I. (1991) Ion interaction approach: theory and data correlation. 1111-1115.... and Sundman B. (1975) Z.. International Journal of Thermophysics. and Shen G.C. and Norton D. CRC Press. and Smith J. 261-266. 16A.M. Metall. 81.com Org.F. and Sundman B. Kumar K.. and Meyer W.M. 323-334. A.. Hillert M.. Theoretical basis and general equations. Theoretical model and assessment of the Ca-Mg-Si-O system. Z Metallkde.M. and Sundman B. 268-277. Oelkers E.No: 556540-6138 VAT No: SE556540613801 .com Phone: +46 8 545 959 30 Fax: +46 8 673 37 18 www. (1983a) Thermodynamic properties of steam in the critical region.

J.. 1291-1330. Delany J. (Eds. 20. Uematsu M. Soc. In: Nishijima S. 297-301. Sundman B.H. Proc. Z Metallkd. pp. Oelkers E. (NRIM. Effective electrostatic radii. Calphad.. (2012) An improved magnetic model for thermodynamic modelling.. Calphad. (1996) Implementation of pair-CVM in the Compound Energy Method. (1980) Static dielectronic constant of water and steam. Germany. Sundman B.W. Symp. Wolery T. Z Metallkde. suitable for computer applications. 22. (1995) Proceedings of the "Workshop on Data for Compounds and other Endmembers of Solutions'' (Ringberg. Japan. 15. (1983) The Sublattice Model. Fries S. dissociation constants and standard partial molal properties to 1000 oC and 5 kbar.A. Isherwood D. 19(4). Journal of Physics and Chemistry of Solids.. Chem. January 1996). Sundman B. Thermo-Calc Software AB Norra Stationsgatan 93 SE-113 64 Stockholm SWEDEN info@thermocalc.com Org. 81. Chen Q. 115-127. (1981) Journal of Physics and Chemistry of Solids. 87.J.. and Puigdomenech I. 1995). (1998) Incorporation of cluster expansion theory into the Coumpound Energy Formalism. Korzhavyi P. Johnson J. Widmark H.. and Selleby M. Faraday Trans.. J. 72-78. (1981) A Regular Solution Model for phases with several components and sublattices. 11-20. and Onodera H. and Oates W. Sundman B..U. 88(6). 297-301.C. 355-357.. (1979) Calculations of Chemical Equilibrium between Aqueous Solution and Minerals: The EQ3/6 Software Package. Materials Research Society. (1992) Calculation of the thermodynamic properties of aqueous species at high pressures and temperatures. (1990) Implementation of Cluster Variation Method in the framework of a general thermodynamic databank.thermocalc. and Ågren J. Sundman B. Lawrence Livermore National Laboratory. 529534..M. and Franck E. (1984) EQ3/6: Status and Applications. 42. UCRL-52658.L. (1991) Modification of the Two-Sublattice Model for liquids. UCRL-91884. and Helgeson H.A. Sundman B.J.. Sundman B. Xiong W. 126-131. 42. 9.com Phone: +46 8 545 959 30 Fax: +46 8 673 37 18 www.J. 109-119. (1996) Implementation of the Ising Model in the Compound Energy Method... 39. National Technical Information Service. 19. Wolery T..G.) Procedings of an International Workshop on "Computer Modelling and Simulation for Materials Design''. 251-254. and Aldinger F. Sverjensky D. CALPHAD: Computer Coupling of Phase Diagrams and Thermochemistry. and Ågren J. 803-826. (1991). Journal of Physical and Chemical Reference Data. Scandinavian Journal of Metallurgy. Jackson K. Sundman B. and Ågren J. Calphad.Reference Lists on Thermo-Calc Package and Applications Shock E. Sundman B.No: 556540-6138 VAT No: SE556540613801 . and Mohri T.

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