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Bigdeli, S. & Selleby, M. (2019). A thermodynamic assessment of the binary Fe-Mn system for the third generation of Calphad databases. Calphad, 64, 185-195
Open this publication in new window or tab >>A thermodynamic assessment of the binary Fe-Mn system for the third generation of Calphad databases
2019 (English)In: Calphad, ISSN 0364-5916, E-ISSN 1873-2984, Vol. 64, p. 185-195Article in journal (Refereed) Published
Abstract [en]

In developing the third generation of Calphad databases, the next step after proper description of the unaries is to assess higher-order systems, i.e. binaries, ternaries etc. A new description of the Fe-Mn system is presented in this work, based on the Calphad approach. New models with a stronger physical basis are used to model the Gibbs energy of the phases. For this purpose, the revised magnetic model is used to fit the magnetic properties versus the most recent experimental and ab-initio data. An acceptable magnetic phase diagram is reproduced, and a reasonable fit for the phase diagram is achieved which will prevent possible artefacts in higher-order systems. The description is valid down to 0 K, which make it very useful as a starting point for modelling phase transformations occurring at low temperatures.

Place, publisher, year, edition, pages
Elsevier, 2019
Keywords
Assessment, Calphad, Fe-Mn, Magnetism
National Category
Other Physics Topics
Identifiers
urn:nbn:se:kth:diva-246493 (URN)10.1016/j.calphad.2018.11.011 (DOI)000460842600019 ()2-s2.0-85058973115 (Scopus ID)
Note

QC 20190319

Available from: 2019-03-19 Created: 2019-03-19 Last updated: 2019-03-27Bibliographically approved
Bigdeli, S., Zhu, L.-F. -., Glensk, A., Grabowski, B., Lindahl, B., Hickel, T. & Selleby, M. (2019). An insight into using DFT data for Calphad modeling of solid phases in the third generation of Calphad databases, a case study for Al. Calphad, 65, 79-85
Open this publication in new window or tab >>An insight into using DFT data for Calphad modeling of solid phases in the third generation of Calphad databases, a case study for Al
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2019 (English)In: Calphad, ISSN 0364-5916, E-ISSN 1873-2984, Vol. 65, p. 79-85Article in journal (Refereed) Published
Abstract [en]

In developing the next generation of Calphad databases, new models are used in which each term contributing to the Gibbs energy has a physical meaning. To continue the development, finite temperature density-functional-theory (DFT) results are used in the present work to discuss and suggest the most applicable and physically based model for Calphad assessments of solid phases above the melting point (the breakpoint for modeling the solid phase in previous assessments). These results are applied to investigate the properties of a solid in the superheated temperature region and to replace the melting temperature as the breakpoint with a more physically based temperature, i.e., where the superheated solid collapses into the liquid. The advantages and limitations of such an approach are presented in terms of a new assessment for unary aluminum.

Place, publisher, year, edition, pages
Elsevier, 2019
Keywords
ab initio, Al, Calphad modeling, Density-functional-theory
National Category
Metallurgy and Metallic Materials
Identifiers
urn:nbn:se:kth:diva-246412 (URN)10.1016/j.calphad.2019.02.008 (DOI)000470946700009 ()2-s2.0-85061674560 (Scopus ID)
Note

QC 20190401

Available from: 2019-04-01 Created: 2019-04-01 Last updated: 2019-07-01Bibliographically approved
Arvhult, C., Gueneau, C., Gosse, S. & Selleby, M. (2019). Thermodynamic assessment of the Ni-Te system. Journal of Materials Science, 54(16), 11304-11319
Open this publication in new window or tab >>Thermodynamic assessment of the Ni-Te system
2019 (English)In: Journal of Materials Science, ISSN 0022-2461, E-ISSN 1573-4803, Vol. 54, no 16, p. 11304-11319Article in journal (Refereed) Published
Abstract [en]

A thermodynamic assessment of the Ni-Te system has been performed using the Calphad method, based on experimental data available in the literature. The proposed description has been developed for use in the modeling of fission-product-induced internal corrosion of stainless steel cladding in Generation IV nuclear reactors. DFT calculations were performed to obtain 0 K properties of solid phases to assist the thermodynamic optimization. The ionic liquid two-sublattice model was used, and most solution phases were modeled using interstitial metal sub-lattices. With a strict number of parameters, the resulting description satisfactorily reproduces all thermodynamic properties and high-temperature phase transitions. The metastable miscibility gap in the Ni-rich liquid that is experimentally suggested is not present in the final description. The phase exhibits a metastable order-disorder transition between the CdI2 and NiAs types of interstitial nickel distribution. The CdI2 prototype is the stable space group at room temperature. Low-temperature ordering phase transitions have been disregarded in this description, since they are not of interest to the application of corrosion in nuclear reactors.

Place, publisher, year, edition, pages
SPRINGER, 2019
National Category
Metallurgy and Metallic Materials
Identifiers
urn:nbn:se:kth:diva-253999 (URN)10.1007/s10853-019-03689-0 (DOI)000469467500027 ()2-s2.0-85066047832 (Scopus ID)
Note

QC 20190814

Available from: 2019-08-14 Created: 2019-08-14 Last updated: 2019-08-14Bibliographically approved
Delandar, A. H., Gorbatov, O. I., Selleby, M., Gornostyrev, Y. N. N. & Korzhavyi, P. . (2018). Ab-initio based search for late blooming phase compositions in iron alloys. Journal of Nuclear Materials, 509, 225-236
Open this publication in new window or tab >>Ab-initio based search for late blooming phase compositions in iron alloys
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2018 (English)In: Journal of Nuclear Materials, ISSN 0022-3115, E-ISSN 1873-4820, Vol. 509, p. 225-236Article in journal (Refereed) Published
Abstract [en]

We present a systematic analysis, based on ab initio calculations, of concentrated solute arrangements and precipitate phases in Fe-based alloys. The input data for our analysis are the calculated formation and interaction energies of point defects in the iron matrix, as well as the energies of ordered compounds that represent end-members in the 4-sublattice compound energy model of a multicomponent solid solution of Mg, Al, Si, P, S, Mn, Ni, and Cu elements and also vacancies in bcc Fe. The list of compounds also includes crystal structures obtained by geometric relaxation of the end-member compounds that in the cubic structure show weak mechanical instabilities (negative elastic constants) and also the G-phase Mn-6(Ni,Fe)(16)(Si,P)(7) having a complex cubic structure. A database of calculated thermodynamic properties (crystal structure, molar volume, enthalpy of formation, and elastic constants) of the most stable late-blooming-phase candidates is thus obtained. The results of this ab initio based theoretical analysis compare well with the recent experimental observations and predictions of thermodynamic calculations employing Calphad methodology.

Place, publisher, year, edition, pages
Elsevier, 2018
Keywords
Iron alloys, ab initio calculations, Solute clusters, Precipitate phases
National Category
Inorganic Chemistry
Identifiers
urn:nbn:se:kth:diva-234563 (URN)10.1016/j.jnucmat.2018.06.028 (DOI)000442483300026 ()2-s2.0-85049458637 (Scopus ID)
Funder
Swedish Nuclear Fuel and Waste Management Company, SKBVinnova
Note

QC 20180919

Available from: 2018-09-19 Created: 2018-09-19 Last updated: 2019-08-20Bibliographically approved
Delandar, A. H., Gorbatov, O. I., Selleby, M., Gornostyrev, Y. N. & Korzhavyi, P. . (2018). End-member compounds of a 4-sublattice model of multicomponent BCC solid solutions. Data in Brief, 20, 1018-1022
Open this publication in new window or tab >>End-member compounds of a 4-sublattice model of multicomponent BCC solid solutions
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2018 (English)In: Data in Brief, E-ISSN 2352-3409, Vol. 20, p. 1018-1022Article in journal (Refereed) Published
Abstract [en]

The article presents ab initio calculated properties (total energies, lattice parameters, and elastic properties) for the complete set of 1540 end-member compounds within a 4-sublattice model of Fe-based solid solutions. The compounds are symmetry-distinct cases of integral site occupancy for superstructure Y (space group #227, type LiMgPdSn) chosen to represent the ordered arrangements of solvent atoms (Fe), solute atoms (Fe, Mg, Al, Si, P, S, Mn, Ni, Cu), and vacancies (Va) on the sites of a body-centered cubic lattice. The model is employed in the research article “Ab-initio based search for late blooming phase compositions in iron alloys” (Hosseinzadeh et al., 2018) [1].

Place, publisher, year, edition, pages
Elsevier Inc., 2018
National Category
Materials Engineering
Identifiers
urn:nbn:se:kth:diva-236663 (URN)10.1016/j.dib.2018.08.086 (DOI)000450242200152 ()2-s2.0-85053047195 (Scopus ID)
Note

Export Date: 22 October 2018; Article; Correspondence Address: Korzhavyi, P.A.; Department of Materials Science and Engineering, KTH Royal Institute of TechnologySweden; email: pavelk@kth.se; Funding details: VINNOVA; Funding details: SKB, Svensk Kärnbränslehantering; Funding details: NSC; Funding details: 14, Minobrnauka, Ministry of Education and Science of the Russian Federation; Funding details: Z50.31.0043, Minobrnauka, Ministry of Education and Science of the Russian Federation; Funding details: Y26.31.0005, Minobrnauka, Ministry of Education and Science of the Russian Federation; Funding details: KTH, Kungliga Tekniska Högskolan; Funding details: K2–2017-080; Funding details: 211; Funding text: This work has been supported by Svensk Kärnbränslehantering AB, the Swedish Nuclear Fuel and Waste Management Company (SKB). The study has been carried out at the VINNEX center Hero-m financed by the Swedish Governmental Agency for Innovation Systems (VINNOVA), Swedish Industry , and the KTH Royal Institute of Technology . The computations were partly done on resources provided by the Swedish National Infrastructure for Computing (SNIC) at the National Supercomputer Center (NSC) in Linköping and at the Center for High Performance Computing (PDC) in Stockholm, Sweden. Ab initio calculations were carried out with support provided by the Ministry of Education and Science of the Russian Federation , Grants no. 14.Y26.31.0005 and 14.Z50.31.0043 . Analysis of theoretical data was supported by the Ministry of Education and Science of the Russian Federation in the framework of Increase Competitiveness Program of NUST “MISIS” (No. K2–2017-080) implemented by a governmental decree dated 16 March 2013, No 211. Transparency document. QC 2018113

Available from: 2018-11-13 Created: 2018-11-13 Last updated: 2018-12-07Bibliographically approved
Dilner, D., Kjellqvist, L., Mao, H. & Selleby, M. (2018). Improving Steel and Steelmakingan Ionic Liquid Database for Alloy Process Design. INTEGRATING MATERIALS AND MANUFACTURING INNOVATION, 7(4), 195-201
Open this publication in new window or tab >>Improving Steel and Steelmakingan Ionic Liquid Database for Alloy Process Design
2018 (English)In: INTEGRATING MATERIALS AND MANUFACTURING INNOVATION, ISSN 2193-9764, Vol. 7, no 4, p. 195-201Article in journal (Refereed) Published
Abstract [en]

The latest development of a thermodynamic database is demonstrated with application examples related to the steelmaking process and steel property predictions. The database, TCOX, has comprehensive descriptions of the solution phases using ionic models. More specifically, applications involving sulphur and oxygen, separately as well as combined, are presented and compared with relevant multi-component experimental information found in the literature. The over-all agreement is good.

Place, publisher, year, edition, pages
Springer Berlin/Heidelberg, 2018
Keywords
CALPHAD, Ionic 2-sublattice liquid model, Steelmaking, Inclusions, Sulphide, Oxide
National Category
Materials Engineering
Identifiers
urn:nbn:se:kth:diva-241004 (URN)10.1007/s40192-018-0121-z (DOI)000454133700003 ()
Note

QC 20190109

Available from: 2019-01-09 Created: 2019-01-09 Last updated: 2019-08-20Bibliographically approved
Dilner, D., Kjellqvist, L., Mao, H. & Selleby, M. (2018). Improving Steel and Steelmaking—an Ionic Liquid Database for Alloy Process Design. Integrating Materials and Manufacturing Innovation, 7, 195-201
Open this publication in new window or tab >>Improving Steel and Steelmaking—an Ionic Liquid Database for Alloy Process Design
2018 (English)In: Integrating Materials and Manufacturing Innovation, ISSN 2193-9764, Vol. 7, p. 195-201Article in journal (Refereed) Published
Abstract [en]

The latest development of a thermodynamic database is demonstrated with application examples related to the steelmaking process and steel property predictions. The database, TCOX, has comprehensive descriptions of the solution phases using ionic models. More specifically, applications involving sulphur and oxygen, separately as well as combined, are presented and compared with relevant multi-component experimental information found in the literature. The over-all agreement is good.

Keywords
CALPHAD; Ionic 2-sublattice liquid model; Steelmaking; Inclusions; Sulphide; Oxide
National Category
Metallurgy and Metallic Materials
Identifiers
urn:nbn:se:kth:diva-249227 (URN)10.1007/s40192-018-0121-z (DOI)000454133700003 ()
Note

QC 20190617

Available from: 2019-04-11 Created: 2019-04-11 Last updated: 2019-08-27Bibliographically approved
Zhang, R., Zheng, W., Veys, X., Huyberechts, G., Springer, H. & Selleby, M. (2018). Prediction of Martensite Start Temperature for Lightweight Fe-Mn-Al-C Steels. JOURNAL OF PHASE EQUILIBRIA AND DIFFUSION, 39(5), 476-489
Open this publication in new window or tab >>Prediction of Martensite Start Temperature for Lightweight Fe-Mn-Al-C Steels
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2018 (English)In: JOURNAL OF PHASE EQUILIBRIA AND DIFFUSION, ISSN 1547-7037, Vol. 39, no 5, p. 476-489Article in journal (Refereed) Published
Abstract [en]

A tailor-made thermodynamic database of the Fe-Mn-Al-C system was developed using the CALPHAD approach. The database enables predicting phase equilibria and thereby assessing the resulting microstructures of Fe-Mn-Al-C alloys. Available information on the martensite start (M-s ) temperature was reviewed. By employing the M-s property model in the Thermo-Calc software together with the new thermodynamic database and experimental M-s temperatures, a set of model parameters for the Fe-Mn-Al-C system in the M-s model was optimised. Employing the newly evaluated parameters, the calculated M-s temperatures of the alloys in the Fe-Mn-Al-C system were compared with the available measured M-s temperatures. Predictions of M-s temperatures were performed for the alloys, Fe-10, 15 and 20 wt.% Mn-xAl-yC. The predictability of the M-s model can be further validated when new experimental M-s temperatures of the Fe-Mn-Al-C system are available.

Place, publisher, year, edition, pages
Springer, 2018
Keywords
CALPHAD, Fe-Mn-Al-C, lightweight steels, martensite start temperature
National Category
Metallurgy and Metallic Materials
Identifiers
urn:nbn:se:kth:diva-236000 (URN)10.1007/s11669-018-0660-1 (DOI)000444765000003 ()2-s2.0-85050189201 (Scopus ID)
Note

QC 20181015

Available from: 2018-10-15 Created: 2018-10-15 Last updated: 2018-12-03Bibliographically approved
Arvhult, C.-M., Gueneau, C., Gosse, S. & Selleby, M. (2018). Thermodynamic assessment of the Fe-Te system. Part II: Thermodynamic modeling. Journal of Alloys and Compounds, 767, 883-893
Open this publication in new window or tab >>Thermodynamic assessment of the Fe-Te system. Part II: Thermodynamic modeling
2018 (English)In: Journal of Alloys and Compounds, ISSN 0925-8388, E-ISSN 1873-4669, Vol. 767, p. 883-893Article in journal (Refereed) Published
Abstract [en]

A thermodynamic description of the Fe-Te system modeled via the Calphad method is proposed, based on data published in a preceding publication Part I: Experimental study, and that available in literature. End-member formation energies for the phases beta, beta', delta, delta' and epsilon, as well as lattice stabilities of FCC and BCC tellurium, have been evaluated via DFT and used in the numerical optimization. The final Gibbs energy models fit thermodynamic and phase diagram data well, and inconsistencies are discussed. The thermodynamic description is then used to evaluate Gibbs energy of formation for selected Fe-Te compounds of interest for the modeling of internal corrosion of stainless steel fuel pin cladding during operation of Liquid Metal-cooled Fast Reactors (LMFR).

Place, publisher, year, edition, pages
Elsevier, 2018
Keywords
Nuclear reactor materials, Interstitial alloys, Thermodynamic modeling, Thermochemistry, Phase diagrams, Phase transitions
National Category
Chemical Sciences
Identifiers
urn:nbn:se:kth:diva-237090 (URN)10.1016/j.jallcom.2018.07.051 (DOI)000446316500106 ()2-s2.0-85050151053 (Scopus ID)
Funder
Swedish Research Council
Note

QC 20181024

Available from: 2018-10-24 Created: 2018-10-24 Last updated: 2019-05-16Bibliographically approved
Zheng, W., Mao, H., Lu, X.-G., He, Y., Li, L., Selleby, M. & Ågren, J. (2018). Thermodynamic investigation of the Al-Fe-Mn system over the whole composition and wide temperature ranges. Journal of Alloys and Compounds, 742, 1046-1057
Open this publication in new window or tab >>Thermodynamic investigation of the Al-Fe-Mn system over the whole composition and wide temperature ranges
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2018 (English)In: Journal of Alloys and Compounds, ISSN 0925-8388, E-ISSN 1873-4669, Vol. 742, p. 1046-1057Article in journal (Refereed) Published
Abstract [en]

The Al-Fe-Mn system is a core system for both aluminum alloys and lightweight steels. In the present work its phase relations were studied over the entire composition range between RT and well above the melting temperature using the CALPHAD method. For the first time the stable gamma 1 phase and the meta-stable 4 phase were successfully introduced into the description of the Al-Mn binary system. The wide solubility ranges of the third element in the binary intermetallic compounds, such as Al6Mn, Al13Fe4, gamma 1 and gamma 2, were reproduced satisfactorily. The ternary phases, i.e. phi, zeta and D3, were reasonably well described using compound energy models. Moreover, the phase equilibria between the bcc, fcc and beta-Mn phases in the Fe-Mn rich part were well predicted using the present description.

Place, publisher, year, edition, pages
ELSEVIER SCIENCE SA, 2018
Keywords
Al-Mn, Al-Fe-Mn, Thermodynamic modeling, gamma 1, phi, CALPHAD
National Category
Metallurgy and Metallic Materials
Identifiers
urn:nbn:se:kth:diva-226187 (URN)10.1016/j.jallcom.2018.01.291 (DOI)000427505800124 ()2-s2.0-85041585703 (Scopus ID)
Note

QC 20180518

Available from: 2018-05-16 Created: 2018-05-16 Last updated: 2018-05-24Bibliographically approved
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Identifiers
ORCID iD: ORCID iD iconorcid.org/0000-0001-5031-919X

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