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Thermodynamic assessment of the Mn-S and Fe-Mn-S systems
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Computational Thermodynamics.
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Computational Thermodynamics.ORCID iD: 0000-0002-8493-9802
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Computational Thermodynamics.ORCID iD: 0000-0001-5031-919X
2015 (English)In: Calphad, ISSN 0364-5916, E-ISSN 1873-2984, Vol. 48, 95-105 p.Article in journal (Refereed) Published
Abstract [en]

The Fe-Mn-S system is of great importance for the steelmaking process. As part of the work for the development of a large self-consistent thermodynamic database for such applications, the aim of the present assessment was to obtain a thermodynamic description of the Fe-Mn-S system using the ionic two-sublattice model for the liquid. Previous compatible descriptions of all unaries as well as two of the constituent binaries, Fe-Mn and Fe-S, were accepted. The third binary, Mn-S, was assessed in this work. Ternary parameters were optimised for the liquid, the alabandite, the pyrrhotite and the pyrite phases. Calculations using the present description agree well with experimental data.

Place, publisher, year, edition, pages
2015. Vol. 48, 95-105 p.
Keyword [en]
Fe-Mn-S, Mn-S, CALPHAD, Thermodynamic assessment, Sulphide, Steel
National Category
Chemical Sciences
Identifiers
URN: urn:nbn:se:kth:diva-163981DOI: 10.1016/j.calphad.2014.11.004ISI: 000350784500011Scopus ID: 2-s2.0-84912550403OAI: oai:DiVA.org:kth-163981DiVA: diva2:810607
Note

QC 20150507

Available from: 2015-05-07 Created: 2015-04-13 Last updated: 2017-12-04Bibliographically approved
In thesis
1. Profitability = f(G): Computational Thermodynamics, Materials Design and Process Optimization
Open this publication in new window or tab >>Profitability = f(G): Computational Thermodynamics, Materials Design and Process Optimization
2016 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

The thesis starts by giving a motivation to materials modeling as a way to increase profitability but also a possibility decrease the environmental impact. Fundamental concepts of relevance for this work are introduced, this include the materials genome, ICME and of course the CALPHAD method. As a demonstration promising results obtained by an ICME approach using genetic algorithms and CALPHAD on the vacuum degassing process are presented. In order to make good predictive calculations and process models it is important to have good thermodynamic descriptions. Thus most part of the work has concerned the thermodynamic assessments of systems of importance for steelmaking, corrosion and similar processes. The main focus has been the assessment of sulfur-containing systems and thermodynamic descriptions of the Fe-Mn-Ca-Mg-S, Fe-Ca-O-S, Fe-Mg-O and Mg-Mn-O systems are presented. In addition, heat capacity measurements of relevance for the Mg-Mn-O system have been performed. To summarize the efforts some application examples concerning thermodynamic calculations related to steelmaking and inclusion formation are shown.

Place, publisher, year, edition, pages
KTH Royal Institute of Technology, 2016. 64 p.
Keyword
CALPHAD, steel, sulfide, steelmaking, thermodynamics, ICME, CALPHAD, stål, sulfid, ståltillverkning, termodynamik, ICME
National Category
Metallurgy and Metallic Materials
Research subject
Materials Science and Engineering
Identifiers
urn:nbn:se:kth:diva-191243 (URN)978-91-7729-084-1 (ISBN)
External cooperation:
Public defence
2016-09-23, B3, Brinellvägen 23, Stockholm, 10:00 (English)
Opponent
Supervisors
Projects
COMPASS
Note

QC 20160829

Available from: 2016-08-29 Created: 2016-08-25 Last updated: 2016-08-29Bibliographically approved

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Mao, HuahaiSelleby, Malin

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