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.
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
© 2001 Carl Hanser Verlag, München
Articles in the same Issue
- Frontmatter
- Editorial
- In memoriam
- The Ringberg Workshop 1999 on Thermodynamic Modelling and Applications
- Aufsätze/Articles
- Using Ab Initio Calculations in the Calphad Environment
- Contributions to the Thermodynamic Modelling of Solutions
- Thermodynamic Modelling of Oxide and Oxynitride Phases
- The Modelling of Carbide, Nitride and Carbo-Nitride Phases
- Amorphous Phases in Materials Microstructure
- Experimental and Theoretical Study of the Al-Rich Corner in the Ternary Al–Ti–B System and Reassessment of the Al-Rich Side of the Binary Al–B Phase Diagram
- Evaluation of Superplastic Formability of the AZ31 Magnesium Alloy
- Characteristics of Mechanical Alloying of Zn–Al-Based Alloys
- The Effect of Sputter Cleaning and TiN Coating after Sputter Cleaning on Tensile and Fatigue Behavior of a Nodular Cast Iron
- Nucleation of Iron Nitrides during Gaseous Nitriding of Iron; Effect of a Preoxidation Treatment
- Structure Formation of Activated Nickel Catalyst During Caustic Leaching of a Nickel–Aluminium Alloy
- Experimental Study on the Electrical Conductivity and Thermo-Electromotive Force of Liquid Pb–Mg-Based Alloys
- Interfacial Reactions between the Aluminium Alloy Matrix and Intermetallic Reinforcement Particles in Novel P/M 5056/Ni3Alp Composites
- Microstructure and Devitrification Behavior of Melt-Spun Al-Rich Metallic Glasses and Nanostructured Composites
- Mitteilungen/Notifications
- Personelles/Personal
- Bücher/Books
- Tagungen/Conferences
Articles in the same Issue
- Frontmatter
- Editorial
- In memoriam
- The Ringberg Workshop 1999 on Thermodynamic Modelling and Applications
- Aufsätze/Articles
- Using Ab Initio Calculations in the Calphad Environment
- Contributions to the Thermodynamic Modelling of Solutions
- Thermodynamic Modelling of Oxide and Oxynitride Phases
- The Modelling of Carbide, Nitride and Carbo-Nitride Phases
- Amorphous Phases in Materials Microstructure
- Experimental and Theoretical Study of the Al-Rich Corner in the Ternary Al–Ti–B System and Reassessment of the Al-Rich Side of the Binary Al–B Phase Diagram
- Evaluation of Superplastic Formability of the AZ31 Magnesium Alloy
- Characteristics of Mechanical Alloying of Zn–Al-Based Alloys
- The Effect of Sputter Cleaning and TiN Coating after Sputter Cleaning on Tensile and Fatigue Behavior of a Nodular Cast Iron
- Nucleation of Iron Nitrides during Gaseous Nitriding of Iron; Effect of a Preoxidation Treatment
- Structure Formation of Activated Nickel Catalyst During Caustic Leaching of a Nickel–Aluminium Alloy
- Experimental Study on the Electrical Conductivity and Thermo-Electromotive Force of Liquid Pb–Mg-Based Alloys
- Interfacial Reactions between the Aluminium Alloy Matrix and Intermetallic Reinforcement Particles in Novel P/M 5056/Ni3Alp Composites
- Microstructure and Devitrification Behavior of Melt-Spun Al-Rich Metallic Glasses and Nanostructured Composites
- Mitteilungen/Notifications
- Personelles/Personal
- Bücher/Books
- Tagungen/Conferences