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Profitability = f(G): Computational Thermodynamics, Materials Design and Process Optimization
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.
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 [en]
CALPHAD, steel, sulfide, steelmaking, thermodynamics, ICME
Keyword [sv]
CALPHAD, stål, sulfid, ståltillverkning, termodynamik, ICME
National Category
Metallurgy and Metallic Materials
Research subject
Materials Science and Engineering
Identifiers
URN: urn:nbn:se:kth:diva-191243ISBN: 978-91-7729-084-1OAI: oai:DiVA.org:kth-191243DiVA: diva2:955658
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
List of papers
1. Process-time Optimization of Vacuum Degassing Using a Genetic Alloy Design Approach
Open this publication in new window or tab >>Process-time Optimization of Vacuum Degassing Using a Genetic Alloy Design Approach
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2014 (English)In: Materials, ISSN 1996-1944, Vol. 7, no 12, 7997-8011 p.Article in journal (Refereed) Published
Abstract [en]

This paper demonstrates the use of a new model consisting of a genetic algorithm in combination with thermodynamic calculations and analytical process models to minimize the processing time during a vacuum degassing treatment of liquid steel. The model sets multiple simultaneous targets for final S, N, O, Si and Al levels and uses the total slag mass, the slag composition, the steel composition and the start temperature as optimization variables. The predicted optimal conditions agree well with industrial practice. For those conditions leading to the shortest process time the target compositions for S, N and O are reached almost simultaneously.

Keyword
genetic algorithm, computational thermodynamics, vacuum degassing, materials by design, steelmaking
National Category
Materials Engineering
Identifiers
urn:nbn:se:kth:diva-159128 (URN)10.3390/ma7127997 (DOI)000346796800023 ()2-s2.0-84921302555 (ScopusID)
Note

QC 20150127

Available from: 2015-01-27 Created: 2015-01-22 Last updated: 2015-01-27Bibliographically approved
2. Thermodynamic assessment of the Mn-S and Fe-Mn-S systems
Open this publication in new window or tab >>Thermodynamic assessment of the Mn-S and Fe-Mn-S systems
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.

Keyword
Fe-Mn-S, Mn-S, CALPHAD, Thermodynamic assessment, Sulphide, Steel
National Category
Chemical Sciences
Identifiers
urn:nbn:se:kth:diva-163981 (URN)10.1016/j.calphad.2014.11.004 (DOI)000350784500011 ()2-s2.0-84912550403 (ScopusID)
Note

QC 20150507

Available from: 2015-05-07 Created: 2015-04-13 Last updated: 2015-05-07Bibliographically approved
3. Thermodynamic Assessment of the Fe-Ca-S, Fe-Mg-O and Fe-Mg-S Systems
Open this publication in new window or tab >>Thermodynamic Assessment of the Fe-Ca-S, Fe-Mg-O and Fe-Mg-S Systems
2016 (English)In: Journal of Phase Equilibria and Diffusion, ISSN 1547-7037, 1-16 p.Article in journal (Refereed) Published
Abstract [en]

Thermodynamic descriptions of the Fe-Mg-O, Fe-Ca-S and Fe-Mg-S systems are all important in order to perform thermodynamic calculations related to the steelmaking process. The experimental information of many sulphur-containing systems, including Fe-Ca-S and Fe-Mg-S, is lacking and they are here thus approximated to behave similarly to the corresponding oxygen systems. This study presents a description of the Fe-Mg-O system in good agreement with experimental information. Additionally, descriptions of the Fe-Ca-S and Fe-Mg-S systems are presented. These descriptions may be reasonable estimations considering the lack of experimental information.

Place, publisher, year, edition, pages
Springer-Verlag New York, 2016
Keyword
CALPHAD, equilibria, Fe-Ca-S, Fe-Mg-O, Fe-Mg-S, ionic two-sublattice liquid model, steelmaking, Thermodynamics, Liquid models, S-systems, Steelmaking process, Thermodynamic assessment, Thermodynamic calculations, Thermodynamic description, Calcium
National Category
Computer Science
Identifiers
urn:nbn:se:kth:diva-188233 (URN)10.1007/s11669-016-0454-2 (DOI)000376112300004 ()2-s2.0-84958756072 (ScopusID)
Note

QC 20160613

Available from: 2016-06-13 Created: 2016-06-09 Last updated: 2016-06-13Bibliographically approved
4. Thermodynamic description of the Fe-Mn-Ca-Mg-S system
Open this publication in new window or tab >>Thermodynamic description of the Fe-Mn-Ca-Mg-S system
2016 (English)In: Calphad, ISSN 0364-5916, E-ISSN 1873-2984, Vol. 53, 55-61 p.Article in journal (Refereed) Published
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
Keyword
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:nbn:se:kth:diva-186948 (URN)10.1016/j.calphad.2016.03.005 (DOI)000377315100007 ()2-s2.0-84962248210 (ScopusID)
Note

QC 20160518

Available from: 2016-05-18 Created: 2016-05-16 Last updated: 2016-07-05Bibliographically approved
5. Thermodynamics of the Mg-Mn-O system - Modeling and Heat Capacity Measurements
Open this publication in new window or tab >>Thermodynamics of the Mg-Mn-O system - Modeling and Heat Capacity Measurements
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2016 (English)In: Journal of The American Ceramic Society, ISSN 0002-7820, E-ISSN 1551-2916Article in journal (Refereed) Submitted
Place, publisher, year, edition, pages
Wiley-Blackwell Publishing Inc., 2016
National Category
Metallurgy and Metallic Materials
Identifiers
urn:nbn:se:kth:diva-191238 (URN)
External cooperation:
Note

QC 20160829

Available from: 2016-08-25 Created: 2016-08-25 Last updated: 2016-08-29Bibliographically approved
6. Thermodynamic Description of the Fe-Ca-O-S system
Open this publication in new window or tab >>Thermodynamic Description of the Fe-Ca-O-S system
(English)Manuscript (preprint) (Other academic)
National Category
Metallurgy and Metallic Materials
Identifiers
urn:nbn:se:kth:diva-191240 (URN)
External cooperation:
Note

QC 20160829

Available from: 2016-08-25 Created: 2016-08-25 Last updated: 2016-08-29Bibliographically approved
7. Improving Steel and Steelmaking - Computational Thermodynamics using a Sulphide and Oxide database
Open this publication in new window or tab >>Improving Steel and Steelmaking - Computational Thermodynamics using a Sulphide and Oxide database
(English)Manuscript (preprint) (Other academic)
National Category
Metallurgy and Metallic Materials
Identifiers
urn:nbn:se:kth:diva-191241 (URN)
External cooperation:
Note

QC 20160829

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

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