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Constrained Gibbs energy minimisation

  • Pertti Koukkari , Risto Pajarre und Klaus Hack
Veröffentlicht/Copyright: 23. Mai 2013
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International Journal of Materials Research
Aus der Zeitschrift International Journal of Materials Research Band 98 Heft 10

Abstract

Computation of chemical equilibria and phase diagrams for multi-phase and non-ideal systems by the material-balance constrained Gibbs free energy minimisation is a modern application of the thermodynamic theory with increasing practical uses. However, in many prospective applications, the behaviour of matter is influenced by additional constraining factors, such as kinetic inhibitions, or electrochemical, charge transport and surface phenomena. For those situations, an extended Gibbs energy method can be applied. In this technique, the supplementary work-coefficient or affinity related condition is introduced to the Gibbs energy calculation as an additional undetermined Lagrange multiplier, which represents the constraint potential. A number of new phenomena can thus be included in Gibbsian calculations. The extended Gibbs energy method is illustrated with some very basic examples.

Keywords: Gibbs energy minimisation; Constraint potentials; Surface tension; Electrochemical potential; Reaction kinetics
* Correspondence address, Pertti Koukkari, VTT Process Chemistry, P.O. Box 1000 FIN-02044, Finland, Tel.: +358 9 722 6366, Fax: +358 9 722 7026, E-mail: .

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Received: 2007-3-30
Accepted: 2007-7-20
Published Online: 2013-05-23
Published in Print: 2007-10-01

© 2007, Carl Hanser Verlag, München

Artikel in diesem Heft

  1. Contents
  2. Contents
  3. Basic
  4. Modeling short-range ordering in solutions
  5. 3D-representation of phase and property diagrams in multi-component systems
  6. Constrained Gibbs energy minimisation
  7. The thermochemistry library ChemApp and its applications
  8. SimuSage – the component library for rapid process modeling and its applications
  9. An assessment of the ordered phases in Mn–Ni using two- and four-sublattice models
  10. Thermodynamic assessment of the Al–Li system
  11. Detailed phase diagram mapping: T–X data for solidi and liquidi of the alloy system manganese–carbon
  12. Applied
  13. Thermodynamic aspects of liquid phase sintering of SiC using Al2O3 and Y2O3
  14. Thermodynamic modeling of the B2O3–SiO2 and B2O3–Al2O3 systems
  15. Applications of thermodynamic modeling in copper converting operations
  16. Thermodynamic treatment of uranium dioxide based nuclear fuel
  17. Thermodynamic modeling of the stability and melting properties of sodium borates relevant to black liquor combustion and gasification
  18. Thixoforming of non-dendritic AA6061 feedstock produced by low superheat casting with and without a cooling slope
  19. Comparative thermodynamic study and phase equilibria of the Bi–Ga–Sn ternary system
  20. Grain growth in materials with mobile second-phase particles
  21. Notifications
  22. DGM News
https://doi.org/10.3139/146.101550
Schlagwörter für diesen Artikel
Gibbs energy minimisation; Constraint potentials; Surface tension; Electrochemical potential; Reaction kinetics

Artikel in diesem Heft

  1. Contents
  2. Contents
  3. Basic
  4. Modeling short-range ordering in solutions
  5. 3D-representation of phase and property diagrams in multi-component systems
  6. Constrained Gibbs energy minimisation
  7. The thermochemistry library ChemApp and its applications
  8. SimuSage – the component library for rapid process modeling and its applications
  9. An assessment of the ordered phases in Mn–Ni using two- and four-sublattice models
  10. Thermodynamic assessment of the Al–Li system
  11. Detailed phase diagram mapping: T–X data for solidi and liquidi of the alloy system manganese–carbon
  12. Applied
  13. Thermodynamic aspects of liquid phase sintering of SiC using Al2O3 and Y2O3
  14. Thermodynamic modeling of the B2O3–SiO2 and B2O3–Al2O3 systems
  15. Applications of thermodynamic modeling in copper converting operations
  16. Thermodynamic treatment of uranium dioxide based nuclear fuel
  17. Thermodynamic modeling of the stability and melting properties of sodium borates relevant to black liquor combustion and gasification
  18. Thixoforming of non-dendritic AA6061 feedstock produced by low superheat casting with and without a cooling slope
  19. Comparative thermodynamic study and phase equilibria of the Bi–Ga–Sn ternary system
  20. Grain growth in materials with mobile second-phase particles
  21. Notifications
  22. DGM News
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