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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: 2019-05-16Bibliographically approved
In thesis
1. Modelling the system Cr-Fe-Ni-Te via the CALPHAD method, DFT and experiments: for fast nuclear reactor applications
Open this publication in new window or tab >>Modelling the system Cr-Fe-Ni-Te via the CALPHAD method, DFT and experiments: for fast nuclear reactor applications
2019 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

In the pursuit of safer, more environmentally friendly and sustainable forms of energy production for our ever growing demands, a type of nuclear reactor cooled by liquid metal instead of water is under development. Specific to this type of reactor are special forms of corrosion of the material that encapsulates the fuel pins in the reactor core, called Fuel-Clad Chemical Interaction (FCCI) or Fission Product-induced Liquid Metal Embrittlement (FPLME). This is a complicated chemical process which has been observed in the fuel pins of Sodium-cooled Fast neutron Reactors (SFR). In order to predict the consequences and impact of this corrosion, it must be simulated, which requires a description of the thermodynamics of the elements involved, i.e. Cr--Cs--Fe--Ni--Te--O. This thesis covers the development of a thermodynamic description of the Cr--Fe--Ni--Te system by model parameter optimizations supported by first-principles calculations and experimental investigations.

Abstract [sv]

I jakten på säkrare, renare och mer uthålliga energislag för att täcka våra växande behov, utvecklas en ny typ av kärnreaktor som kyls av flytande metall istället för vatten. Men, specifikt för denna typ av kärnreaktor har man upptäckt en unik form av korrosion av inkapslingsmaterialet till kärnbränslet i härden, så kallad bränsle-inkapsling kemisk interaktion (FCCI) och sönderfallsproduktsinducerad smältmetallförsprödning (FPLME). Detta är en invecklad kemisk process som har observerats i bränslestavarna för natriumkylda snabba reaktorer (SFR). För att kunna förutsäga risker och konsekveser relaterade till denna korrosionsprocess, behöver man simulera förloppet. Och för detta krävs en termodynamisk beskrivning av de involverade ämnena, d.v.s Cr--Cs--Fe--Ni--Te--O. Denna avhandling behandlar utvecklingen av en sådan termodynamisk beskrivning av systemet Cr--Fe--Ni--Te med hjälp av numerisk optimering av modellparametrar, med stöd från ab-initio beräkningar och experimentalla studier.

Place, publisher, year, edition, pages
Stockholm, Sweden: KTH Royal Institute of Technology, 2019. p. 72
Series
TRITA-ITM-AVL ; 2019:18
Keywords
Phase diagrams, Calphad, thermodynamics, microscopy, XRD, thermal analysis, phase transitions, nuclear materials
National Category
Other Materials Engineering
Research subject
Materials Science and Engineering
Identifiers
urn:nbn:se:kth:diva-251629 (URN)978-91-7873-227-2 (ISBN)
Public defence
2019-06-13, Kollegiesalen, Brinellvägen 8, 100 44, Stockholm, 10:00 (English)
Opponent
Supervisors
Projects
SAFARI
Funder
Swedish Research Council
Available from: 2019-05-20 Created: 2019-05-16 Last updated: 2019-05-20Bibliographically approved

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