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Modelling the system Cr-Fe-Ni-Te via the CALPHAD method, DFT and experiments: for fast nuclear reactor applications
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering. (Unit of Structures)ORCID iD: 0000-0002-4501-695X
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 [en]
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: urn:nbn:se:kth:diva-251629ISBN: 978-91-7873-227-2 (print)OAI: oai:DiVA.org:kth-251629DiVA, id: diva2:1316145
Public defence
2019-06-13, Kollegiesalen, Brinellvägen 8, 100 44, Stockholm, 10:00 (English)
Opponent
Supervisors
Projects
SAFARI
Funder
Swedish Research CouncilAvailable from: 2019-05-20 Created: 2019-05-16 Last updated: 2019-05-20Bibliographically approved
List of papers
1. Thermodynamic assessment of the Fe-Te system. Part II: Thermodynamic modeling
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
2. Thermodynamic assessment of the Fe-Te system. Part I: Experimental study
Open this publication in new window or tab >>Thermodynamic assessment of the Fe-Te system. Part I: Experimental study
Show others...
2019 (English)In: Journal of Alloys and Compounds, ISSN 0925-8388, E-ISSN 1873-4669, Vol. 773, p. 314-326Article in journal (Refereed) Published
Abstract [en]

A thermodynamic description of the Fe-Te system needs to be developed in order to model internal corrosion by fission products in fuel pins of Generation IV nuclear reactors. In preparation for a thermodynamic assessment of the system, an experimental study has been performed in order to clarify some unknown or conflicting phase diagram data. New phase diagram data have been obtained using Differential Thermal Analysis and isothermal heat treatments followed by electron microscopy with EDS and WDS analysis. The DTA analysis revealed new phase boundary data, and confirmed a very steep Fe-rich liquidus, supporting the possibility of a liquid miscibility gap in the Fe-FeTe region. The analyses also confirmed the probable eutectoid reaction δ→β+δ’ at 523 °C. The invariant arrests of the unknown γ phase were consistent with information available in literature, but the phase was not identified via XRD of samples at its postulated composition. However, metallography of the samples revealed an unexpected microstructure pertaining to the δ phase, which might be the γ phase, and is discussed in this paper. The monoclinic space group C2/m is proposed for the δ phase based on XRD. The collected data will be used together with that available in literature to perform a thermodynamic Calphad assessment in a subsequent paper Part II: Thermodynamic modeling.

Place, publisher, year, edition, pages
Elsevier, 2019
Keywords
Metallography, Nuclear reactor materials, Phase transitions, Scanning electron microscopy, SEM, Thermal analysis, X-ray diffraction
National Category
Other Engineering and Technologies
Identifiers
urn:nbn:se:kth:diva-236329 (URN)10.1016/j.jallcom.2018.09.265 (DOI)2-s2.0-85053848851 (Scopus ID)
Funder
Swedish Research Council
Note

QC 20181120

Available from: 2018-11-20 Created: 2018-11-20 Last updated: 2019-05-16Bibliographically approved

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