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Thermodynamic description of the Fe-Mn-Ca-Mg-S system
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering. (ENHETEN STRUKTURER)
2016 (English)In: Calphad, ISSN 0364-5916, E-ISSN 1873-2984, Vol. 53, p. 55-61Article in journal (Refereed) Published
Resource type
Text
Abstract [en]

A thermodynamic description of the Fe-Mn-Ca-Mg-S system is presented. The compound energy formalism is used to describe all solution phases. This work includes assessments of all quaternary systems as well as the ternary systems Ca-Mg-S, Ca-Mn-S and Mg-Mn-S and the binary Ca-Mn system. The remaining ternary sulphur systems and lower-order systems were taken from previous assessments. The description of the solid phases reproduces the available experimental information well. However, due to lack of experimental data, approximations are used for the liquid in the Ca-Mg-S and Mg-Mn-S systems. The thermodynamic description presented in this work can be used to perform calculations related to sulphides in steels.

Place, publisher, year, edition, pages
Elsevier, 2016. Vol. 53, p. 55-61
Keyword [en]
Ca-Mg-S, Ca-Mn, Ca-Mn-S, CALPHAD, Mg-Mn-S, Steelmaking, Calcium, Iron compounds, Ternary systems, Thermodynamics, All solutions, Compound energy formalisms, Lower order systems, Quaternary systems, S-systems, Solid phasis, Thermodynamic description, Manganese
National Category
Chemical Sciences
Identifiers
URN: urn:nbn:se:kth:diva-186948DOI: 10.1016/j.calphad.2016.03.005ISI: 000377315100007Scopus ID: 2-s2.0-84962248210OAI: oai:DiVA.org:kth-186948DiVA: diva2:929288
Note

QC 20160518

Available from: 2016-05-18 Created: 2016-05-16 Last updated: 2017-11-30Bibliographically 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. p. 64
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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