Constrained Gibbs energy minimisation

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

    Research output: Contribution to journalArticleScientificpeer-review

    15 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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