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Thermodynamic assessment of the Fe-Te system. Part II: Thermodynamic modeling
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Physical Metallurgy.
Univ Paris Saclay, DEN, SCCME, CEA, F-91191 Gif Sur Yvette, France..
Univ Paris Saclay, DEN, SCCME, CEA, F-91191 Gif Sur Yvette, France..
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.ORCID iD: 0000-0001-5031-919X
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. Vol. 767, p. 883-893
Keywords [en]
Nuclear reactor materials, Interstitial alloys, Thermodynamic modeling, Thermochemistry, Phase diagrams, Phase transitions
National Category
Chemical Sciences
Identifiers
URN: urn:nbn:se:kth:diva-237090DOI: 10.1016/j.jallcom.2018.07.051ISI: 000446316500106Scopus ID: 2-s2.0-85050151053OAI: oai:DiVA.org:kth-237090DiVA, id: diva2:1258412
Funder
Swedish Research Council
Note

QC 20181024

Available from: 2018-10-24 Created: 2018-10-24 Last updated: 2018-10-24Bibliographically approved

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Selleby, Malin

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