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Applications of computational thermodynamics

  • J. Ågren , F. H. Hayes , L. Höglund , U. R. Kattner , B. Legendre EMAIL logo and R. Schmid-Fetzer
Published/Copyright: December 27, 2021

Abstract

The major tools used in applying computational thermodynamics to various problems in materials science are briefly presented and several practical examples are given as illustrations. Solutions to industrial problems, pertaining to the processing of and microstructure development in several different materials, are shown with answers given in graphical form. Solutions to kinetic problems linked with diffusion are also treated. The last section is devoted to the problem of interfacing between thermodynamic computations and applications oriented software.


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References

85Sun Sundman, B.; Jansson, B.; Anderson, J.O.: Calphad 9 (1985) 153.10.1016/0364-5916(85)90021-5Search in Google Scholar

87Ans Ansara, I.; Sundman, B., in: P.S. Glaeser (ed.), Computer handling and dissemination of data, CODATA (1987) 154.Search in Google Scholar

88Sch Schwarzkopf, M.; Exner, H.E.; Fischmeister, H. F.; Schintlmeister, W.: Mater. Sci. Eng. A 105/106 (1988) 225.10.1016/0025-5416(88)90500-9Search in Google Scholar

90Eri Eriksson, G.; Hack, K.: Metall. Trans. B 21 (1990) 1013.10.1007/BF02670272Search in Google Scholar

90Hay Hayes, F.H.; Hetherington, M.G.; Longbottom, R.D.: Mater. Sci. Technol. 6 (1990) 263.10.1179/mst.1990.6.3.263Search in Google Scholar

90And Andersson, J.-O.; Ho¨glund, L.; Jönsson, B.; Ågren, J., in: G.R. Purdy (ed.), Fundamentals and aplications of ternary diffusion, Pergamon Press, New York (1990) 1013.Search in Google Scholar

92A° gr Ågren, J.: ISIJ Int. 32 (1992) 291.10.2355/isijinternational.32.291Search in Google Scholar

92Lle Llewellyn, D.T.: Steels: metallurgy and applications, Chapter 5, Butterworth-Heinemann, Oxford (1992) 222.Search in Google Scholar

94Cha Charles, J., in: T.G. Gooch (ed.), Duplex stainless steels ’94, Vol. 1, Proc. 4th Int. Conf., Glasgow, TWI, Abington, Cambridge (1994) K1.Search in Google Scholar

94Dav Davies, R.H.; Dinsdale, A.T.; Gisby, J.A.; Hodson, S.M.; Ball, R.G.J., in: Applications of thermodynamics in the synthesis and processing of materials, Proc. Conf. ASM/TMS Fall Meeting, Rosemont, IL (1994).Search in Google Scholar

94Eri Eriksson, G.; Sippola, H.; Sundman, B., in: Proc. coll. on process simulation, Helsinki University of Technology, Report TKK-V-B99 (1994) 67.Search in Google Scholar

94Lon Longbottom, R.D.; Hayes, F.H.: As Ref. [94Cha], paper 124.Search in Google Scholar

95Boe Boettinger, W.J.; Kattner, U.R.; Coriell, S.R.; Chang, Y.A.; Mueller, B.A., in: M. Cross, J. Campbell (eds.), Modelling of casting, welding and advanced solidification processes VII, TMS, Warrendale, PA (1995) 649.Search in Google Scholar

95War Warren, J.; Boettinger, W.J.: Acta Metall. Mater. 43 (1996) 689. 96Kar Karma, A.; Rappel, W.J.: Phys. Rev. E 53 (1996) 3017.Search in Google Scholar

96Boe Boettinger, W.J.; Warren, J.: Metall. Mater. Trans A 27 (1996) 657.10.1007/BF02648953Search in Google Scholar

97Meu Meurer, B.; Spencer, P.; Neuschu¨tz, D.: J. Chim. Phys. 94 (1997) 889.10.1051/jcp/1997940889Search in Google Scholar

97Sau Saunders, N., in: J. Beech, H. Jones (eds.), Proc. 4th Decennial int. conf. on solidification processing, University of Sheffield (1997) 362.Search in Google Scholar

97Sch Schalin, M.; Kattner, U.R.: Unpublished result, Workshop, Ringberg (1997).Search in Google Scholar

98Ahm Ahmad, N.A.; Wheeler, A.A.; Boettinger, W.J.; McFadden, G.B.: Phys. Rev. E 58 (1998) 3436.10.1103/PhysRevE.58.3436Search in Google Scholar

98Boe Boettinger, W.J.; Kattner, U.R.; Banerjee, D.K., in: B.G. Thomas, C. Beckermann (eds.), Modelling of casting, welding and advanced solidification processes VIII, TMS, Warrendale, PA (1998) 159.Search in Google Scholar

98Dav Davies, R.H.; Dinsdale, A.T.; Gisby, J.A.: MTDATA handbook: application interface programming guide, CMMT, National Physical Laboratory, Teddington (1998).Search in Google Scholar

98Feu Feutelais, Y.; Legendre, B.: Thermochimica Acta 314 (1998) 35.10.1016/S0040-6031(97)00479-6Search in Google Scholar

98Sch Schalin, M.: TRITA-MAC 622, KTH, Stockholm (1998).Search in Google Scholar

98Hil Hillert, M.: Phase equilibria, phase diagrams and phase transformations – their thermodynamic basis, University Press, Cambridge (1998).Search in Google Scholar

98MAT MATLAB, ® The Mathworks Inc. (1998).Search in Google Scholar

98Mob MOB2 Database: Thermo-Calc AB, Stockholm Technology Park, Björnnäsvägen 21, SE-113 47 Stockholm (1998).Search in Google Scholar

98Yoo Yoon S.W.; Lee H.M.: Calphad 22 (1998) 167.10.1016/S0364-5916(98)00022-4Search in Google Scholar

99Ekr Ekroth, M.; Ågren, J., in: PTM’99 Proc., Japan Institute of Metals, Kyoto (1999) 1413.Search in Google Scholar

99CN1 Thermodynamic cemented carbide database, CN1, Campada, Royal Institute of Technology, Stockholm (1999).Search in Google Scholar

00Kat Kattner, U.R.; Eriksson, G.; Hahn, I.; Schmid-Fetzer, R.; Sundman, B.; Swamy, V.; Kussmaul, A.; Spencer, P.J.; Anderson, T.J.; Chart, T.G.; Costa e Silva, A.; Jansson, B.; Lee, B.J.; Schalin, M.: Calphad 24 (2000) 55.10.1016/S0364-5916(00)00015-8Search in Google Scholar

00Moo Moon, K.-W.: NIST, Gaithersburg, MD: Private communication to U.R. Kattner (2000).Search in Google Scholar

Received: 2001-06-20
Published Online: 2021-12-27

© 2002 Carl Hanser Verlag, München

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