Setting Kinetic Controls for Complex Equilibrium Calculations
-
Pertti Koukkari
,
Risto Pajarre
Abstract
Based on some original thoughts by J.W. Gibbs, a refined method for the introduction of kinetic controls into complex equilibrium calculations has been devised. The new method avoids problems affecting the entropy of mixing in solution phases that originate from the use of simple image components which have been applied earlier. The method is explained in detail and successful applications are discussed.
Abstract
Auf der Basis einiger ursprünglich auf J.W. Gibbs zurückgehender Überlegungen ist eine verbesserte Methode entwickelt worden, kinetische Kontrollen in die Berechnung komplexer Gleichgewichtszustände einzuführen. Die neue Methode vermeidet Probleme bei der Berechnung der Mischungsentropie in Lösungsphasen, die aus der früheren Verwendung einfacher Image-Komponenten herrührten. Die Methode wird detailliert erklärt und erfolgreiche Anwendungen werden vorgestellt.
References
1 Anderson, J.-O.; Höglund, L.; Jönsson, B.; Agren, J., in: G.R. Purdy (ed.), Fundamentals and Applications of Ternary Diffusion, Pergamon Press, New York (1990) 153.10.1016/B978-0-08-040412-7.50023-2Search in Google Scholar
2 Krupp, U.; Christ, H.-J.: Oxidation of Metals 52(3/4) (1999) 277 and 299.10.1023/A:1018843612011Search in Google Scholar
3 Hassall, G.; Young, B.; Treadgold, C.: British Steel Technology Centre, CFX Update, No. 15, Spring (1998) 9.Search in Google Scholar
4 Modigell, M.; Traebert, A.; Monheim, P.; Hack, K.: Scand. J. Metall. 28 (1999) 285.Search in Google Scholar
5 Robertson, D.G.C., in: G. W. Warren (ed.), TMS EPD Congress 1995, TMS, Warrendale, PA (1995) 347.Search in Google Scholar
6 Eriksson, G.; Hack, K.: Metall. Trans. B 21 (1990) 1013.10.1007/BF02670272Search in Google Scholar
7 Korousic, B.; Stupnisek., M.: Steel Res. 66 (1995) 349.10.1002/srin.199501136Search in Google Scholar
8 Koukkari, P.; Laukkanen, I.; Liukkonen, S.: Fluid Phase Eq. 136 (1997) 345.10.1016/S0378-3812(97)00123-4Search in Google Scholar
9 Gibbs, J.W.: Trans. Connecticut Academy of Arts and Sciences, Vol. III, New Haven (1874 – 1878) 108.Search in Google Scholar
10 Smith, W.R.; Missen, R.W.: Chemical Reaction Equilibrium Analysis: Theory and Algorithms, Krieger (1991).Search in Google Scholar
11 Alberty, R.A.: J. Phys. Chem. 95 (1991) 413.10.1021/j100154a072Search in Google Scholar
12 Pajarre, R.: Master Thesis, Helsinki University of Technology (2001).Search in Google Scholar
13 FACT Database Edition 2001, in: FactSage 5.0, CRCT, Montreal and GTT Technologies, Herzogenrath (2001).Search in Google Scholar
14 Karlemo, B.; Koukkari, P.; Paloniemi, J.: Plasma Chemistry Plasma Proc. 16 (1996) 59.10.1007/BF01465217Search in Google Scholar
15 Pratsinis, S.E.; Bai, H.; Frenkloch, M.; Mastrangelo, S.V.R.: J. Am. Ceram. Soc. 73 (1990) 2158.10.1111/j.1151-2916.1990.tb05295.xSearch in Google Scholar
16 Koukkari, P.; Keegel, M.; Penttilä, K., in: K. Hilpert, F.W. Froben, L. Singheiser (eds.), High Temperature Materials Chemistry, Schriften des Forschungszentrums Jülich, 15, Part I (2000) 253.Search in Google Scholar
17 Koukkari, P.; Niemelä, J.: Computers Chem. Eng. 21(3) (1996) 245.10.1016/S0098-1354(96)00008-7Search in Google Scholar
18 Koukkari, P.; Penttilä, K.; Hack, K.; Petersen, S., in: Microstructures, Mechanical Properties and Processes: Computer Simulation and Modelling, EUROMAT 99, Vol. 3, Wiley-VCH, Weinheim (2000).Search in Google Scholar
19 Eriksson, G.; Hack, K.; Petersen, S., in: Werkstoffwoche ’96, Symposium 8: Simulation, Modellierung, Informationssysteme, DGM Informationsgesellschaft Frankfurt (1997) 47.Search in Google Scholar
© 2001 Carl Hanser Verlag, München
Articles in the same Issue
- Frontmatter
- Editorial
- Dieter Neuschütz 65 Years
- Aufsätze/Articles
- Combinatorial Methods for Advanced Materials Research & Development
- Chemische Gasphasenabscheidung von SiC und SiC + Si auf Kohlenstoffsubstraten und ihre chemische Oberflächenmodifizierung
- Fabrication and Characterization of Hydrogen Absorption LaNi5 Alloy Films Sputtered on Nickel Substrate
- On the Importance of Gas Phase Chemistry in Two CVD Systems: Deposition of Silicon and Diamond
- Thermodynamic Prediction of Metastable Coating Structures in PVD Processes
- Setting Kinetic Controls for Complex Equilibrium Calculations
- Modeling of the Thermochemical Properties of Multicomponent Oxide Melts
- Subsolidus Phase Relationships of the β–Sialon Solid Solution in the Oxygen-Rich Part of the Nd–Si–Al–O–N System
- Investigation of Microstructure and Chemical Stability in Composites of NiAl Reinforced by Alumina-Silica Fibers
- Gesicherte Interpretationen der FTIR-Reflexionsspektren von SiC–CVD-Schichten durch Spektrensimulation
- Characterization of Cohesion, Adhesion and Creep-Properties of Dynamically Loaded Coatings through the Impact Tester
- Peculiarities of Diffusion Controlled Phase Formation in the Al–Co System
- Mitteilungen/Notifications
- Personen
- Bücher/Books
- Tagungen
Articles in the same Issue
- Frontmatter
- Editorial
- Dieter Neuschütz 65 Years
- Aufsätze/Articles
- Combinatorial Methods for Advanced Materials Research & Development
- Chemische Gasphasenabscheidung von SiC und SiC + Si auf Kohlenstoffsubstraten und ihre chemische Oberflächenmodifizierung
- Fabrication and Characterization of Hydrogen Absorption LaNi5 Alloy Films Sputtered on Nickel Substrate
- On the Importance of Gas Phase Chemistry in Two CVD Systems: Deposition of Silicon and Diamond
- Thermodynamic Prediction of Metastable Coating Structures in PVD Processes
- Setting Kinetic Controls for Complex Equilibrium Calculations
- Modeling of the Thermochemical Properties of Multicomponent Oxide Melts
- Subsolidus Phase Relationships of the β–Sialon Solid Solution in the Oxygen-Rich Part of the Nd–Si–Al–O–N System
- Investigation of Microstructure and Chemical Stability in Composites of NiAl Reinforced by Alumina-Silica Fibers
- Gesicherte Interpretationen der FTIR-Reflexionsspektren von SiC–CVD-Schichten durch Spektrensimulation
- Characterization of Cohesion, Adhesion and Creep-Properties of Dynamically Loaded Coatings through the Impact Tester
- Peculiarities of Diffusion Controlled Phase Formation in the Al–Co System
- Mitteilungen/Notifications
- Personen
- Bücher/Books
- Tagungen
