Home > Publications database > Thermodynamic and Structural Modelling of Non-Stoichiometric Ln-Doped UO2 Solid Solutions,Ln = {La, Pr, Nd, Gd} > print

001     904128
005     20240712084606.0
024 7 _ |a 10.3389/fchem.2021.705024
|2 doi
024 7 _ |a 2128/30058
|2 Handle
024 7 _ |a altmetric:116470137
|2 altmetric
024 7 _ |a 34869199
|2 pmid
024 7 _ |a WOS:000725678600001
|2 WOS
037 _ _ |a FZJ-2021-05698
082 _ _ |a 540
100 1 _ |a Vinograd, Victor L.
|0 P:(DE-Juel1)144348
|b 0
|e Corresponding author
|u fzj
245 _ _ |a Thermodynamic and Structural Modelling of Non-Stoichiometric Ln-Doped UO2 Solid Solutions,Ln = {La, Pr, Nd, Gd}
260 _ _ |a Lausanne
|c 2021
|b Frontiers Media
336 7 _ |a article
|2 DRIVER
336 7 _ |a Output Types/Journal article
|2 DataCite
336 7 _ |a Journal Article
|b journal
|m journal
|0 PUB:(DE-HGF)16
|s 1641889546_27684
|2 PUB:(DE-HGF)
336 7 _ |a ARTICLE
|2 BibTeX
336 7 _ |a JOURNAL_ARTICLE
|2 ORCID
336 7 _ |a Journal Article
|0 0
|2 EndNote
520 _ _ |a Available data on the dependence of the equilibrium chemical potential of oxygen on degrees of doping, z, and non-stoichiometry, x, y, in U1-zLnzO2+0.5(x-y) fluorite solid solutions and data on the dependence of the lattice parameter, a, on the same variables are combined within a unified structural-thermodynamic model. The thermodynamic model fits experimental isotherms of the oxygen potential under the assumptions of a non-ideal mixing of the endmembers, UO2, UO2.5, UO1.5, LnO1.5, and Ln0.5U0.5O2, and of a significant reduction in the configurational entropy arising from short-range ordering (SRO) within cation-anion distributions. The structural model further investigates the SRO in terms of constraints on admissible values of cation coordination numbers and, building on these constraints, fits the lattice parameter as a function of z, y, and x. Linking together the thermodynamic and structural models allows predicting the lattice parameter as a function of z, T and the oxygen partial pressure. The model elucidates contrasting structural and thermodynamic changes due to the doping with LaO1.5, on the one hand, and with NdO1.5 and GdO1.5, on the other hand. An increased oxidation resistance in the case of Gd and Nd is attributed to strain effects caused by the lattice contraction due to the doping and to an increased thermodynamic cost of a further contraction required by the oxidation.
536 _ _ |a 1411 - Nuclear Waste Disposal (POF4-141)
|0 G:(DE-HGF)POF4-1411
|c POF4-141
|f POF IV
|x 0
588 _ _ |a Dataset connected to CrossRef, Journals: juser.fz-juelich.de
700 1 _ |a Bukaemskiy, Andrey A.
|0 P:(DE-Juel1)130329
|b 1
|u fzj
700 1 _ |a Modolo, Giuseppe
|0 P:(DE-Juel1)130383
|b 2
|u fzj
700 1 _ |a Deissmann, Guido
|0 P:(DE-Juel1)156511
|b 3
|u fzj
700 1 _ |a Bosbach, Dirk
|0 P:(DE-Juel1)130324
|b 4
|u fzj
773 _ _ |a 10.3389/fchem.2021.705024
|g Vol. 9, p. 705024
|0 PERI:(DE-600)2711776-5
|p 705024
|t Frontiers in Chemistry
|v 9
|y 2021
|x 2296-2646
856 4 _ |u https://juser.fz-juelich.de/record/904128/files/fchem-09-705024.pdf
|y OpenAccess
909 C O |o oai:juser.fz-juelich.de:904128
|p openaire
|p open_access
|p VDB
|p driver
|p dnbdelivery
910 1 _ |a Forschungszentrum Jülich
|0 I:(DE-588b)5008462-8
|k FZJ
|b 0
|6 P:(DE-Juel1)144348
910 1 _ |a Forschungszentrum Jülich
|0 I:(DE-588b)5008462-8
|k FZJ
|b 1
|6 P:(DE-Juel1)130329
910 1 _ |a Forschungszentrum Jülich
|0 I:(DE-588b)5008462-8
|k FZJ
|b 2
|6 P:(DE-Juel1)130383
910 1 _ |a Forschungszentrum Jülich
|0 I:(DE-588b)5008462-8
|k FZJ
|b 3
|6 P:(DE-Juel1)156511
910 1 _ |a Forschungszentrum Jülich
|0 I:(DE-588b)5008462-8
|k FZJ
|b 4
|6 P:(DE-Juel1)130324
913 1 _ |a DE-HGF
|b Forschungsbereich Energie
|l Nukleare Entsorgung, Sicherheit und Strahlenforschung (NUSAFE II)
|1 G:(DE-HGF)POF4-140
|0 G:(DE-HGF)POF4-141
|3 G:(DE-HGF)POF4
|2 G:(DE-HGF)POF4-100
|4 G:(DE-HGF)POF
|v Nukleare Entsorgung
|9 G:(DE-HGF)POF4-1411
|x 0
914 1 _ |y 2021
915 _ _ |a DBCoverage
|0 StatID:(DE-HGF)0200
|2 StatID
|b SCOPUS
|d 2021-02-04
915 _ _ |a DBCoverage
|0 StatID:(DE-HGF)0160
|2 StatID
|b Essential Science Indicators
|d 2021-02-04
915 _ _ |a Creative Commons Attribution CC BY 4.0
|0 LIC:(DE-HGF)CCBY4
|2 HGFVOC
915 _ _ |a JCR
|0 StatID:(DE-HGF)0100
|2 StatID
|b FRONT CHEM : 2019
|d 2021-02-04
915 _ _ |a DBCoverage
|0 StatID:(DE-HGF)0501
|2 StatID
|b DOAJ Seal
|d 2021-02-04
915 _ _ |a DBCoverage
|0 StatID:(DE-HGF)0500
|2 StatID
|b DOAJ
|d 2021-02-04
915 _ _ |a WoS
|0 StatID:(DE-HGF)0113
|2 StatID
|b Science Citation Index Expanded
|d 2021-02-04
915 _ _ |a Fees
|0 StatID:(DE-HGF)0700
|2 StatID
|d 2021-02-04
915 _ _ |a DBCoverage
|0 StatID:(DE-HGF)0150
|2 StatID
|b Web of Science Core Collection
|d 2021-02-04
915 _ _ |a IF < 5
|0 StatID:(DE-HGF)9900
|2 StatID
|d 2021-02-04
915 _ _ |a OpenAccess
|0 StatID:(DE-HGF)0510
|2 StatID
915 _ _ |a Peer Review
|0 StatID:(DE-HGF)0030
|2 StatID
|b DOAJ : Blind peer review
|d 2021-02-04
915 _ _ |a Article Processing Charges
|0 StatID:(DE-HGF)0561
|2 StatID
|d 2021-02-04
915 _ _ |a DBCoverage
|0 StatID:(DE-HGF)1150
|2 StatID
|b Current Contents - Physical, Chemical and Earth Sciences
|d 2021-02-04
915 _ _ |a DBCoverage
|0 StatID:(DE-HGF)0300
|2 StatID
|b Medline
|d 2021-02-04
915 _ _ |a DBCoverage
|0 StatID:(DE-HGF)0320
|2 StatID
|b PubMed Central
|d 2021-02-04
915 _ _ |a DBCoverage
|0 StatID:(DE-HGF)0199
|2 StatID
|b Clarivate Analytics Master Journal List
|d 2021-02-04
920 1 _ |0 I:(DE-Juel1)IEK-6-20101013
|k IEK-6
|l Nukleare Entsorgung und Reaktorsicherheit
|x 0
980 1 _ |a FullTexts
980 _ _ |a journal
980 _ _ |a VDB
980 _ _ |a UNRESTRICTED
980 _ _ |a I:(DE-Juel1)IEK-6-20101013
981 _ _ |a I:(DE-Juel1)IFN-2-20101013

LibraryCollectionCLSMajorCLSMinorLanguageAuthor
Marc 21