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Thermodynamic modelling of the Cr-Fe-Ni-O system
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.ORCID iD: 0000-0001-5031-919X
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.
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. Vol. 32, no 3, 577-592 p.
Keyword [en]
Thermodynamic modelling; CALPHAD; Cr-Fe-Ni-O system
National Category
Materials Engineering
Identifiers
URN: urn:nbn:se:kth:diva-11095DOI: 10.1016/j.calphad.2008.04.005ISI: 000260324400016Scopus ID: 2-s2.0-51849146550OAI: oai:DiVA.org:kth-11095DiVA: diva2:235656
Note
QC 20100723Available from: 2009-09-17 Created: 2009-09-17 Last updated: 2017-12-13Bibliographically approved
In thesis
1. Thermodynamic description of the Fe-C-Cr-Mn-Ni-O system
Open this publication in new window or tab >>Thermodynamic description of the Fe-C-Cr-Mn-Ni-O system
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
thermodynamic modelling, thermodynamic assessment, Calphad, phase diagram, spinel, compound energy formalism, ionic two-sublattice liquid model
National Category
Materials Engineering
Identifiers
urn:nbn:se:kth:diva-11100 (URN)978-91-7415-428-3 (ISBN)
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

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Publisher's full textScopushttp://www.sciencedirect.com/science?_ob=ArticleURL&_udi=B6TWC-4SH111F-1&_user=4478132&_coverDate=09%2F30%2F2008&_alid=1015105114&_rdoc=2&_fmt=high&_orig=search&_cdi=5559&_sort=r&_docanchor=&view=c&_ct=3&_acct=C000034958&_version=1&_urlVersion=0&_userid=4478132&md5=fd195186bd48db64ee6f2d207bb7f863

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Selleby, Malin

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