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Thermodynamic Modelling of Oxide and Oxynitride Phases

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Published/Copyright: January 8, 2022

Abstract

A summary of the discussions of the group concerned with the modelling of oxide and oxynitride phases during the “Workshop on Thermodynamic Modelling and Applications” held at Schloss Ringberg, November 14 –20, 1999, is presented. The group focussed its efforts on thermodynamic modelling with a view to creating databases for practical applications. Particular attention was paid to techniques of estimation of entropies, to the proper choice of model parameters and their sequence of optimization in the compound energy formalism (CEF), to the description of magnetic and volumetric properties of solutions within the CEF, to the treatment of short-range ordering and long-range ordering, and to the distribution of ions on different crystallographic sites (i.e. different sublattices) in oxides and silicates.


Dr. A.D. Pelton École Polytechnique P. O. Box 6079, Station “Downtown” Montréal, Québec H3C 3A7, Canada Fax: +1 514 340 5840

Dedicated to Dr. Ibrahim (Himo) Ansara in memory of a great friend, scientist and teacher


References

1 Pelton, A.D., Bale, C.W., Thompson, W.T.: The F*A*C*T System, Ecole Polytechnique, Montreal, http://www.crct.polymtl.ca (1998).Search in Google Scholar

2 The Thermo-Calc Databank System, Stockholm, http://www.met.kth.se/tc/ (2001).Search in Google Scholar

3 Voronin, G.F.; Degterov, S.A.: Zh. Fiz. Khim. 55 (1981) 607– 611.Search in Google Scholar

4 Voronin, G.F., in: Mathematical Problems of Phase Equilibria, Nauka, Novosibirsk (1983) 3.Search in Google Scholar

5 Pelton, A.D.: Ber. Bunsenges. Phys. Chem. 84 (1980) 212–218.10.1002/bbpc.19800840303Search in Google Scholar

6 Kireev, V.A.: Methods of Practical Calculations in Thermodynamics of Chemical Reactions, Khimiya, Moscow (1975) 536.Search in Google Scholar

7 Voronin, G.F.; Degterov, S.A.: Physica C 176 (1991) 387–408.10.1016/0921-4534(91)90042-WSearch in Google Scholar

8 Yamaguchi, S.; Terabe, K.; Saito, A.; Yahagi, S.; Iguchi, Y.: Jpn. J. Appl. Phys. 27 (1988) L179.10.1143/JJAP.27.L179Search in Google Scholar

9 Junod, A.; Eckert, D.; Graf, T.; Kaldis, E.; Karpinski, J.; Rusieci, S.; Sanchez, D.; Triscone, G.; Muller, J.: Physica C 168 (1990) 47.10.1016/0921-4534(90)90102-KSearch in Google Scholar

10 Degterov, S.; Pelton, A.D.: J. Phase Equilibria 17 (1996) 476 – 487.10.1007/BF02665994Search in Google Scholar

11 Slough, W.: Natl. Phys. Lab. (U. K.), Div. Chem. Stand., Rep. 25 (1973).Search in Google Scholar

12 Hillert, M.; Jansson, B.; Sundman, B.: Z. Metallkd. 79 (1988) 81–87.Search in Google Scholar

13 Hillert, M.; Staffansson, L.-I.: Acta Chem. Scand. 24 (1970) 3618–3626.10.3891/acta.chem.scand.24-3618Search in Google Scholar

14 Barry, T.I.; Dinsdale, A.T.; Gisby, J. A.; Hallstedt, B.; Hillert, M.; Jansson, B.; Jonsson, S.; Sundman, B.; Taylor, J.R.: J. Phase Equilibria 13 (1992) 459–475.10.1007/BF02665760Search in Google Scholar

15 Degterov, S.A.; Jak, E.; Hayes, P. C.; Pelton, A. D.: Metall. Mater. Trans. B (2001), in press.Search in Google Scholar

16 Sundman, B.: J. Phase Equilibria 12 (1991) 127–140.10.1007/BF02645709Search in Google Scholar

17 O’Neill, H.S.C.; Navrotsky, A.: Amer. Mineral. 68 (1983) 181 – 94.Search in Google Scholar

18 O’Neill, H.S.C.; Navrotsky, A.: Amer. Mineral. 69 (1984) 733 – 53.Search in Google Scholar

19 Hillert, M.; Jarl, M.: Calphad 2 (1978) 227–238.10.1016/0364-5916(78)90011-1Search in Google Scholar

20 Hillert, M.; Burton, B.; Saxena, S.K.; Degterov, S.A.; Hari Kumar, K.C.; Ohtani, H.; Aldinger, F.; Kussmaul, A.: Calphad 21 (1997) 248–264.10.1016/S0364-5916(97)00019-9Search in Google Scholar

21 Davidson, P.M.; Burton, B.P.: Am. Mineral. 72 (1987) 337–344.Search in Google Scholar

22 Carpenter, Michael A.: Contrib. Mineral. Petrol. 67 (1978) 17– 24.10.1007/BF00371629Search in Google Scholar

23 Cohen, R.: Geochim. Cosmochim. Acta 50 (1986) 563–575.10.1016/0016-7037(86)90105-5Search in Google Scholar

24 Kurepin, V.A.: Geokhimiya 1 (1978) 16–33.Search in Google Scholar

25 Pelton, A.D.; Degterov, S. A.; Eriksson, G.; Robelin, C.; Dessureault, Y.: Metall. Mater. Trans. B 31 (2000) 651–659.10.1007/s11663-000-0103-2Search in Google Scholar

26 Chartrand, P.; Pelton, A.D.: Metall. Mater. Trans. A (2001), in press.Search in Google Scholar

27 Kerrick, D.M.; Darken, L.S.: Geochim. Cosmochim. Acta 39 (1975) 1431–1442.10.1016/0016-7037(75)90122-2Search in Google Scholar

28 Pelton, A.D.; Chartrand, P.; Eriksson, G.: Metall. Mater. Trans. A (2001), in press.Search in Google Scholar

29 Degterov, S.A.; Pelton, A. D.: J. Phase Equilibria 17 (1996) 488 – 494 .10.1007/BF02665995Search in Google Scholar

30 Degterov, S.A.; Pelton, A.D.: Metall. Mater. Trans. B 28 (1997) 235–242 .10.1007/s11663-997-0089-0Search in Google Scholar

31 Jak, E.; Degterov, S.A.; Wu, P.; Hayes, P.C.; Pelton, A.D.: Metall. Mater. Trans. B 28 (1997) 1011–1018 .10.1007/s11663-997-0055-xSearch in Google Scholar

32 Jak, E.; Degterov, S.A.; Hayes, P.C.; Pelton, A.D.: Fuel 77 (1998) 77–84 .10.1016/S0016-2361(97)00137-3Search in Google Scholar

33 Jak, E.; Degterov, S.A.; Hayes, P.C.; Pelton, A.D.: Canad. Metall. Quart. 37 (1998) 41–47 .10.1179/S0008443398000044Search in Google Scholar

34 Jak, E.; Degterov, S.A.; Zhao, B.; Pelton, A.D.; Hayes, P.C.: Me-tall. Mater. Trans. 31 (2000) 621–630 .10.1007/s11663-000-0100-5Search in Google Scholar

35 Chartrand, P.; Pelton, A. D.: Metall. Mater. Trans. A (2001), in press.Search in Google Scholar

36 Chartrand, P.; Pelton, A.D.: Metall. Mater. Trans. A (2001), in press.Search in Google Scholar

37 Chartrand, P.; Pelton, A.D.: Metall. Mater. Trans. A (2001), in press.Search in Google Scholar

38 Pelton, A.D.; Chartrand, P.: Metall. Mater. Trans. A (2001), in press.Search in Google Scholar

39 Pelton, A.D.: Glastech. Ber. 72 (1999) 214–226.Search in Google Scholar

40 Pelton, A.D.; Eriksson, G.; Romero-Serrano, A.: Metall. Trans. B 24 (1993) 817–825.10.1007/BF02663142Search in Google Scholar

41 Osborn, E.F.; Muan, A.: Phase Equilibrium Diagrams of Oxide Systems, The American Ceramic Society and The Edward Orton Jr. Ceramic Foundation, Columbus, OH (1960).Search in Google Scholar

42 Chartrand, P.; Pelton, A.D.: Calphad 23 (1999) 219–230.10.1016/S0364-5916(99)00026-7Search in Google Scholar

43 Navrotsky, A.: Am. Mineral. 79 (1994) 589–605.Search in Google Scholar

44 Carpenter, Michael A.; Navrotsky, A.; McConnell, J.D.C.: Geo-chim. Cosmochim. Acta 47 (1983) 899–906.10.1016/0016-7037(83)90155-2Search in Google Scholar

45 Voronin, G.F.; Degterov, S.A.: Physica C 176 (1991) 387–408.10.1016/0921-4534(91)90042-WSearch in Google Scholar

46 Degterov, S.A.: Superconductivity 3 (1990) 255–263.Search in Google Scholar

47 Ikeda, K.; Nagata, M.; Ishihara, M.; Kumazawa, S.; Shibayama, T.; Imagawa, A.; Sugamata, T.; Katoh, H.; Momozawa, N.; Umezawa, K.; Ihida, K.: Jpn. J. Appl. Phys. 27 (1988) L202.10.1143/JJAP.27.L202Search in Google Scholar

48 Jorgensen, J.D.; Beno, M.A.; Hinks, D.G.; Soderholm, L.; Volin, K.J.; Hitterman, R.L.; Grace, J.D.; Schuller, I.K.; Segre, C.U.; Zhang, K.; Kleefisch, M. S.: Phys. Rev. B 36 (1987) 3608.10.1103/PhysRevB.36.3608Search in Google Scholar

49 Ansara, I.; Dupin, N.; Sundman, B.: Calphad 21 (1997) 535–542.10.1016/S0364-5916(98)00010-8Search in Google Scholar

50 Navrotsky, A.: Physics and Chemistry of Earth Materials, Cambridge University Press (1994) 417.10.1017/CBO9781139173650Search in Google Scholar

51 Kolitsch, U.; Seifert, H.J.; Ludwig, T.; Aldinger, F.: J. Mater. Res. 14 (1999) 447–455.10.1557/JMR.1999.0064Search in Google Scholar

52 Hillert, M.; Sundman, B.; Wang, X.: Report Trita MAC-204, Royal Institute of Technology, Stockholm (1989).Search in Google Scholar

53 Hillert, M.; Jansson, B.; Sundman, B.; Ågren, J.: Metall. Trans. A 16 (1985) 261–266.10.1007/BF02816052Search in Google Scholar

54 Hallstedt, B.; Hillert, M.; Selleby, M.; Sundman, B.: Calphad 18 (1994) 31–37.10.1016/0364-5916(94)90005-1Search in Google Scholar

55 Jansson, B.: Trita-MAC 234, Royal Institute of Technology, Stockholm (1994).Search in Google Scholar

56 Dumitrescu, L.; Sundman B.: J. Europ. Ceram. Soc. 15 (1995) 239–247.10.1016/0955-2219(95)93945-YSearch in Google Scholar

57 Bondar, I.A.; Galakhov, F.Ya.: Izv. Akad. Nauk SSSR, Ser. Khim. (1964) 1325–1326.Search in Google Scholar

58 Murakami, Y.; Yamamoto, H.: J. Ceram. Soc. Jpn. 99 (1991) 215–221.10.2109/jcersj.99.215Search in Google Scholar

59 Murakami, Y.; Yamamoto, H.: Mitsubisji Juko Giho 28 (1991) 552–556.Search in Google Scholar

60 Fabrichnaya, O.; Seifert, H.J; Weiland, R.; Ludwig, T.; Aldinger, F.; Navrotsky, A.: Z. Metallkd., in press.Search in Google Scholar

61 Greig, J.W.: Amer. J. Sci. 13 (1927) 133–154.Search in Google Scholar

62 Liang, J.-j.; Navrotsky, A.; Ludwig, T.; Seifert, H.J.; Aldinger, F.: J. Mater. Res. 14 (1999) 1181–1185.10.1557/JMR.1999.0158Search in Google Scholar

63 Ludwig, T.; Seifert, H. J.; Weiland, R.; Aldinger, F.; Liang, J.-J.; Molodetsky, J.; Navrotsky, A.: To be published.Search in Google Scholar

64 McKenzie, K.J.D.; Gainsford, G.J.; Ryan, M.J.: J. Europ. Ceram. Soc. 16 (1996) 553–560.10.1016/0955-2219(95)00159-XSearch in Google Scholar

65 Wang, P.L.; Werner, P.-E.: J. Mater. Sci. 32 (1997) 1925–1929.10.1023/A:1018577428317Search in Google Scholar

66 Liddell, K., Mandal, H.; Thompson, D.P.: J. Europ. Ceram Soc. 17 (1997) 781–787.10.1016/S0955-2219(96)00138-0Search in Google Scholar

67 Izhevskiy, V.A.; Genova, L.A.; Bressiani, J.C.; Aldinger, F.: J. Europ. Ceram. Soc. 20 (2000) 2275–2295.10.1016/S0955-2219(00)00039-XSearch in Google Scholar

68 Thompson, D.P.: Mater. Sci. Forum 47 (1989) 21–42.10.4028/www.scientific.net/MSF.47.21Search in Google Scholar

Received: 2001-04-10
Published Online: 2022-01-08

© 2001 Carl Hanser Verlag, München

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