Constrained Gibbs energy minimisation

Pertti Koukkari (Corresponding Author), Risto Pajarre, K. Hack

Research output: Contribution to journalArticleScientificpeer-review

13 Citations (Scopus)

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 Gibb- sian calculations. The extended Gibbs energy method is illustrated with some very basic examples.
Original languageEnglish
Pages (from-to)926-934
JournalInternational Journal of Materials Research
Volume98
Issue number10
DOIs
Publication statusPublished - 2007
MoE publication typeA1 Journal article-refereed

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Gibbs free energy
energy methods
optimization
phase diagrams
material balance
Lagrange multipliers
Surface phenomena
chemical equilibrium
affinity
energy
Phase diagrams
Charge transfer
thermodynamics
kinetics
Thermodynamics
coefficients
Kinetics

Cite this

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title = "Constrained Gibbs energy minimisation",
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Constrained Gibbs energy minimisation. / Koukkari, Pertti (Corresponding Author); Pajarre, Risto; Hack, K.

In: International Journal of Materials Research, Vol. 98, No. 10, 2007, p. 926-934.

Research output: Contribution to journalArticleScientificpeer-review

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AU - Koukkari, Pertti

AU - Pajarre, Risto

AU - Hack, K.

PY - 2007

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AB - 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 Gibb- sian calculations. The extended Gibbs energy method is illustrated with some very basic examples.

U2 - 10.3139/146.101550

DO - 10.3139/146.101550

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