Phase diagrams with the driving force and extent of reaction as axis variables

Pertti Koukkari; Risto Pajarre

doi:10.1016/j.calphad.2021.102290

Phase diagrams with the driving force and extent of reaction as axis variables

Pertti Koukkari (Corresponding Author), Risto Pajarre

BA4401 Future energy and process concepts

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Abstract

A method where a conjugate pair of the driving force (affinity, D) and extent of reaction (EOR, ξ) are used as axis variables to present non-equilibrium conditions of multiphase systems as Calphadian phase diagrams is introduced. Three examples for various thermochemical systems include a solid state reaction, steel melt solidification and an aqueous sorption-precipitation system. Both equilibrium and non-equilibrium diagrams were produced to study the thermodynamic validity of the suggested technique. The use of D,ξ variables can be applied in typical Gibbs energy minimizing programs and provides additional degrees of freedom in the diagrammatic analysis of various multiphase problems.

Original language	English
Article number	102290
Journal	Calphad: Computer Coupling of Phase Diagrams and Thermochemistry
Volume	74
DOIs	https://doi.org/10.1016/j.calphad.2021.102290
Publication status	Published - Sept 2021
MoE publication type	A1 Journal article-refereed

Keywords

Driving force
Affinity
Extent of reaction (EOR)
Axis variables. phase diagrams
Partial equilibria

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title = "Phase diagrams with the driving force and extent of reaction as axis variables",

abstract = "A method where a conjugate pair of the driving force (affinity, D) and extent of reaction (EOR, ξ) are used as axis variables to present non-equilibrium conditions of multiphase systems as Calphadian phase diagrams is introduced. Three examples for various thermochemical systems include a solid state reaction, steel melt solidification and an aqueous sorption-precipitation system. Both equilibrium and non-equilibrium diagrams were produced to study the thermodynamic validity of the suggested technique. The use of D,ξ variables can be applied in typical Gibbs energy minimizing programs and provides additional degrees of freedom in the diagrammatic analysis of various multiphase problems.",

keywords = "Driving force, Affinity, Extent of reaction (EOR), Axis variables. phase diagrams, Partial equilibria",

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note = "Funding Information: This work was funded by Business Finland , grant nr 755/31/2018 . Publisher Copyright: {\textcopyright} 2021",

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AU - Koukkari, Pertti

AU - Pajarre, Risto

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N2 - A method where a conjugate pair of the driving force (affinity, D) and extent of reaction (EOR, ξ) are used as axis variables to present non-equilibrium conditions of multiphase systems as Calphadian phase diagrams is introduced. Three examples for various thermochemical systems include a solid state reaction, steel melt solidification and an aqueous sorption-precipitation system. Both equilibrium and non-equilibrium diagrams were produced to study the thermodynamic validity of the suggested technique. The use of D,ξ variables can be applied in typical Gibbs energy minimizing programs and provides additional degrees of freedom in the diagrammatic analysis of various multiphase problems.

AB - A method where a conjugate pair of the driving force (affinity, D) and extent of reaction (EOR, ξ) are used as axis variables to present non-equilibrium conditions of multiphase systems as Calphadian phase diagrams is introduced. Three examples for various thermochemical systems include a solid state reaction, steel melt solidification and an aqueous sorption-precipitation system. Both equilibrium and non-equilibrium diagrams were produced to study the thermodynamic validity of the suggested technique. The use of D,ξ variables can be applied in typical Gibbs energy minimizing programs and provides additional degrees of freedom in the diagrammatic analysis of various multiphase problems.

KW - Driving force

KW - Affinity

KW - Extent of reaction (EOR)

KW - Axis variables. phase diagrams

KW - Partial equilibria

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DO - 10.1016/j.calphad.2021.102290

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SN - 0364-5916

VL - 74

JO - Calphad: Computer Coupling of Phase Diagrams and Thermochemistry

JF - Calphad: Computer Coupling of Phase Diagrams and Thermochemistry

M1 - 102290

ER -

Phase diagrams with the driving force and extent of reaction as axis variables

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Keywords

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