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Thermodynamic description of the Fe-C-Cr-Mn-Ni-O system
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.
2009 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

The Fe-C-Cr-Mn-Ni-O system is of fundamental importance when describing the influence of oxygen on high alloyed steels. Both solid and liquid phases are of great interest: The solid phases regarding oxidation processes like the formation of oxide layers, inner oxidation, sintering processes and high temperature corrosion. The liquid phase is of interest concerning the interaction between steel and its slag in a metallurgical context. In this thesis the thermodynamic properties of this system is described using the Calphad technique. The main idea of the Calphad technique is to describe the Gibbs energy of all phases in the system as a function of temperature, pressure and composition using appropriate thermodynamic models. When thermodynamic descriptions of all phases taking part in the system are modelled and described in a database, the equilibrium state could be calculated with a software that minimizes the total Gibbs energy.

Models within the compound energy formalism are used for all solution phases, among them the ionic two-sublattice liquid model, to describe both the metallic and oxide melts. All simple spinels (Cr3O4, FeCr2O4, Fe3O4, FeMn2O4, Mn3O4, MnCr2O4, NiCr2O4, NiFe2O4, NiMn2O4) within this system are described using a four-sublattice model. In this thesis several binary and ternary systems have been assessed or partly reassessed. The Fe-C-Cr-Mn-Ni-O database achieved can be used with an appropriate thermodynamic software to calculate thermodynamic properties, equilibrium states and phase diagrams. In general, the agreement between calculated and experimental values is good.

Place, publisher, year, edition, pages
Stockholm: KTH , 2009. , 34 p.
Keyword [en]
thermodynamic modelling, thermodynamic assessment, Calphad, phase diagram, spinel, compound energy formalism, ionic two-sublattice liquid model
National Category
Materials Engineering
Identifiers
URN: urn:nbn:se:kth:diva-11100ISBN: 978-91-7415-428-3 (print)OAI: oai:DiVA.org:kth-11100DiVA: diva2:235702
Public defence
2009-10-09, F2, Lindstedtsvägen 28, KTH, Stockholm, 10:00 (English)
Opponent
Supervisors
Note
QC 20100723Available from: 2009-09-22 Created: 2009-09-17 Last updated: 2010-07-23Bibliographically approved
List of papers
1. Parameters in the compound energy formalism for ionic systems
Open this publication in new window or tab >>Parameters in the compound energy formalism for ionic systems
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2009 (English)In: Calphad, ISSN 0364-5916, E-ISSN 1873-2984, Vol. 33, no 1, 227-232 p.Article in journal (Refereed) Published
Abstract [en]

The compound energy formalism, CEF, involves many model parameters. They are evaluated to give the best fit to the experimental information. The optimisation is simpler if less parameters need to be adjusted.The maximum number of independent parameters that can be evaluated depends on the information available. The best choice of parameters is first discussed for simple ionic substances with an internal variable, then for solutions of two or four such substances.

To reduce the number of parameters, independent parameters are conveniently defined as combinations of primary model parameters. That may be possible when there is an internal variable,which can take only one value, the value that minimizes the Gibbs energy. Such combinations may be regarded as the true optimisation parameters and they may be used actively during an optimisation. The present discussion deals with substances with an internal variable and mixtures, which may have more than one internal variable.

The conclusions apply equally well to non-ionic systems if the information is limited to stoichiometric compositions. The optimisation parameters should then be defined for stoichiometric overall compositions.

Place, publisher, year, edition, pages
Elsevier, 2009
Keyword
Thermodynamics, Modelling, Compound energy, Stoichiometric substances, Ionic substances
National Category
Materials Engineering
Identifiers
urn:nbn:se:kth:diva-11091 (URN)10.1016/j.calphad.2008.05.006 (DOI)000265006900030 ()2-s2.0-61549124314 (Scopus ID)
Note
QC 20100723Available from: 2009-09-17 Created: 2009-09-17 Last updated: 2017-12-13Bibliographically approved
2. Thermodynamic modelling of the Cr-Fe-Ni-O system
Open this publication in new window or tab >>Thermodynamic modelling of the Cr-Fe-Ni-O system
2008 (English)In: Calphad, ISSN 0364-5916, E-ISSN 1873-2984, Vol. 32, no 3, 577-592 p.Article in journal (Refereed) Published
Abstract [en]

There is a need to describe the influence of oxygen on high alloyed steels, both regarding oxidation processes–as in the formation of oxide layers–and regarding steel/slag processes in a metallurgical context. As a first step and in order to be able to perform calculations and simulations on these different processes, the thermodynamic properties need to be described, as done for the Cr–Fe–Ni–O system. Previous attempts to describe this system has resulted in an inconsistent description, more specifically concerning the spinel phase. The aim of the present study is to obtain a consistent thermodynamic database for the Cr–Fe–Ni–O system with an emphasis on the modelling of the spinel phase. The solid phases are described using the compound energy formalism and the metallic and ionized liquid is modelled using the ionic two-sublattice model. A complete list of all binary and higher order parameters is included.

Place, publisher, year, edition, pages
Elsevier, 2008
Keyword
Thermodynamic modelling; CALPHAD; Cr-Fe-Ni-O system
National Category
Materials Engineering
Identifiers
urn:nbn:se:kth:diva-11095 (URN)10.1016/j.calphad.2008.04.005 (DOI)000260324400016 ()2-s2.0-51849146550 (Scopus ID)
Note
QC 20100723Available from: 2009-09-17 Created: 2009-09-17 Last updated: 2017-12-13Bibliographically approved
3. Adding C to the thermodynamic description of the Cr-Fe-Ni-O system
Open this publication in new window or tab >>Adding C to the thermodynamic description of the Cr-Fe-Ni-O system
2009 (English)In: Calphad, ISSN 0364-5916, E-ISSN 1873-2984, Vol. 33, no 2, 393-397 p.Article in journal (Refereed) Published
Abstract [en]

The Cr–Fe–Ni–O system has been studied in an earlier work with the intention to thermodynamically describe the influence of oxygen in highly alloyed steels. The aim of this study was to also include carbon in this description, with an emphasis on the modelling of the liquid phase. The liquid phase is assessed using the ionic two-sublattice model and good agreement between calculated and experimental data is achieved in the C–Fe–O system. In the C–Ni–O system the calculated solubility of oxygen in the liquid phase is about two orders of magnitude lower than the experimental data. Due to the very low oxygen solubility in liquid C–Ni, no ternary parameter could have any effect on the calculated solubility. By comparing with other oxide bearing ternary systems, it is suggested that the thermodynamic calculations probably give more reliable results than the experimental measurements when the oxygen solubility is very low. For the C–Cr–O system, no experimental information is available. The interaction parameters in the liquid phase were therefore set to zero.

Place, publisher, year, edition, pages
Elsevier, 2009
Keyword
Thermodynamic modelling, CALPHAD, C–Cr–Fe–Ni–O system
National Category
Materials Engineering
Identifiers
urn:nbn:se:kth:diva-11096 (URN)10.1016/j.calphad.2008.12.002 (DOI)000266897700014 ()2-s2.0-67349128603 (Scopus ID)
Note
QC 20100723Available from: 2009-09-17 Created: 2009-09-17 Last updated: 2017-12-13Bibliographically approved
4. Thermodynamic assessment of the Fe-Mn-O system
Open this publication in new window or tab >>Thermodynamic assessment of the Fe-Mn-O system
2010 (English)In: Journal of Phase Equilibria and Diffusion, ISSN 1547-7037, Vol. 31, no 2, 113-134 p.Article in journal (Refereed) Published
Abstract [en]

The C-Cr-Fe-Ni-O system has recently been studied with the intention to thermodynamically describe the influence of oxygen on high alloyed steels. In this study the ternary Fe-Mn-O system is assessed and part of the binary Mn-O system is reassessed. α- and β-hausmannite (Mn3O4) were earlier described as stoichiometric phases, but are here described using the compound energy formalism with a four sublattice model to be consistent with the preceding study of the Cr-Fe-Ni-O spinel. The liquid phase is assessed using the ionic two-sublattice model. Good agreement between calculated and experimental values is achieved.

Place, publisher, year, edition, pages
Springer US, 2010
Keyword
Thermodynamic modelling, CALPHAD, Fe-Mn-O system
National Category
Materials Engineering
Identifiers
urn:nbn:se:kth:diva-11097 (URN)10.1007/s11669-009-9643-6 (DOI)000276722400003 ()2-s2.0-77953619577 (Scopus ID)
Note
QC 20100723Available from: 2009-09-17 Created: 2009-09-17 Last updated: 2010-12-06Bibliographically approved
5. Thermodynamic assessment of the Cr-Mn-O system
Open this publication in new window or tab >>Thermodynamic assessment of the Cr-Mn-O system
2010 (English)In: Journal of Alloys and Compounds, ISSN 0925-8388, E-ISSN 1873-4669, Vol. 507, no 1, 84-92 p.Article in journal (Refereed) Published
Abstract [en]

The C-Cr-Fe-Ni-O and Fe-Mn-O systems have been studied earlier with the intention to thermodynamically describe the influence of oxygen on high alloyed steels. In this study the ternary Cr-Mn-O system is assessed. The liquid phase is assessed using the ionic two-sublattice model. Good agreement between calculated and experimental values is achieved.

Place, publisher, year, edition, pages
Elsevier, 2010
Keyword
Thermodynamic modelling, CALPHAD, Cr-Mn-O system
National Category
Materials Engineering
Identifiers
urn:nbn:se:kth:diva-11098 (URN)10.1016/j.jallcom.2010.04.252 (DOI)000283005300021 ()2-s2.0-77956617115 (Scopus ID)
Note
QC 20100723 Ändrat från submitted till published 20110114Available from: 2009-09-17 Created: 2009-09-17 Last updated: 2017-12-13Bibliographically approved
6. Thermodynamic assessment of the Mn-Ni-O system
Open this publication in new window or tab >>Thermodynamic assessment of the Mn-Ni-O system
2010 (English)In: International Journal for Materials Research Zeitschrift für Metallkunde, ISSN 1862-5282, Vol. 101, no 10, 1222-1231 p.Article in journal (Refereed) Published
Abstract [en]

The C-Cr-Fe-Ni-O system has recently been studied with the intention to thermodynamically describe the influence of oxygen on high alloyed steels. In this study the ternary Mn-Ni-O system is assessed. The liquid phase is assessed using the ionic two-sublattice model. Good agreement between calculated and experimental values are achieved.

Place, publisher, year, edition, pages
Munchen: Carl Hanser Verlag, 2010
Keyword
Thermodynamic modelling, CALPHAD, Mn-Ni-O system
National Category
Materials Engineering
Identifiers
urn:nbn:se:kth:diva-11099 (URN)10.3139/146.110412 (DOI)000283516400005 ()2-s2.0-78649358941 (Scopus ID)
Note
QC 20100723 Uppdaterad från submitted till published 20110224Available from: 2009-09-17 Created: 2009-09-17 Last updated: 2011-02-24Bibliographically approved

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