Home > Workflow collections > Publication Charges > Electrode and Electrolyte Materials From Atomistic Simulations: Properties of LixFEPO4 Electrode and Zircon-Based Ionic Conductors > print

001     891533
005     20240712113147.0
024 7 _ |a 10.3389/fenrg.2021.653542
|2 doi
024 7 _ |a 2128/28756
|2 Handle
024 7 _ |a altmetric:103018756
|2 altmetric
024 7 _ |a WOS:000639424900001
|2 WOS
037 _ _ |a FZJ-2021-01586
082 _ _ |a 333.7
100 1 _ |a Kowalski, Piotr
|0 P:(DE-Juel1)137024
|b 0
|e Corresponding author
245 _ _ |a Electrode and Electrolyte Materials From Atomistic Simulations: Properties of LixFEPO4 Electrode and Zircon-Based Ionic Conductors
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 1633952814_10681
|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 LixFePO4 orthophosphates and fluorite- and pyrochlore-type zirconate materials are widely considered as functional compounds in energy storage devices, either as electrode or solid state electrolyte. These ceramic materials show enhanced cation exchange and anion conductivity properties that makes them attractive for various energy applications. In this contribution we discuss thermodynamic properties of LixFePO4 and yttria-stabilized zirconia compounds, including formation enthalpies, stability, and solubility limits. We found that at ambient conditions LixFePO4 has a large miscibility gap, which is consistent with existing experimental evidence. We show that cubic zirconia becomes stabilized with Y content of ~8%, which is in line with experimental observations. The computed activation energy of 0.92eV and ionic conductivity for oxygen diffusion in yttria-stabilized zirconia are also in line with the measured data, which shows that atomistic modeling can be applied for accurate prediction of key materials properties. We discuss these results with the existing simulation-based data on these materials produced by our group over the last decade. Last, but not least, we discuss similarities of the considered compounds in considering them as materials for energy storage and radiation damage resistant matrices for immobilization of radionuclides.
536 _ _ |a 122 - Elektrochemische Energiespeicherung (POF4-122)
|0 G:(DE-HGF)POF4-122
|c POF4-122
|f POF IV
|x 0
588 _ _ |a Dataset connected to CrossRef
700 1 _ |a He, Zhengda
|0 P:(DE-Juel1)180499
|b 1
|u fzj
700 1 _ |a Cheong, Oskar
|0 P:(DE-Juel1)180208
|b 2
|u fzj
773 _ _ |a 10.3389/fenrg.2021.653542
|g Vol. 9, p. 653542
|0 PERI:(DE-600)2733788-1
|p 653542
|t Frontiers in energy research
|v 9
|y 2021
|x 2296-598X
856 4 _ |u https://juser.fz-juelich.de/record/891533/files/fenrg-09-653542.pdf
|y OpenAccess
909 C O |o oai:juser.fz-juelich.de:891533
|p openaire
|p open_access
|p OpenAPC
|p driver
|p VDB
|p openCost
|p dnbdelivery
910 1 _ |a Forschungszentrum Jülich
|0 I:(DE-588b)5008462-8
|k FZJ
|b 0
|6 P:(DE-Juel1)137024
910 1 _ |a Forschungszentrum Jülich
|0 I:(DE-588b)5008462-8
|k FZJ
|b 1
|6 P:(DE-Juel1)180499
910 1 _ |a Forschungszentrum Jülich
|0 I:(DE-588b)5008462-8
|k FZJ
|b 2
|6 P:(DE-Juel1)180208
913 1 _ |a DE-HGF
|b Forschungsbereich Energie
|l Materialien und Technologien für die Energiewende (MTET)
|1 G:(DE-HGF)POF4-120
|0 G:(DE-HGF)POF4-122
|3 G:(DE-HGF)POF4
|2 G:(DE-HGF)POF4-100
|4 G:(DE-HGF)POF
|v Elektrochemische Energiespeicherung
|x 0
913 0 _ |a DE-HGF
|b Energie
|l Energieeffizienz, Materialien und Ressourcen
|1 G:(DE-HGF)POF3-110
|0 G:(DE-HGF)POF3-113
|3 G:(DE-HGF)POF3
|2 G:(DE-HGF)POF3-100
|4 G:(DE-HGF)POF
|v Methods and Concepts for Material Development
|x 0
914 1 _ |y 2021
915 _ _ |a DBCoverage
|0 StatID:(DE-HGF)0200
|2 StatID
|b SCOPUS
|d 2021-01-29
915 _ _ |a DBCoverage
|0 StatID:(DE-HGF)0160
|2 StatID
|b Essential Science Indicators
|d 2021-01-29
915 _ _ |a DBCoverage
|0 StatID:(DE-HGF)1160
|2 StatID
|b Current Contents - Engineering, Computing and Technology
|d 2021-01-29
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 ENERGY RES : 2019
|d 2021-01-29
915 _ _ |a DBCoverage
|0 StatID:(DE-HGF)0501
|2 StatID
|b DOAJ Seal
|d 2021-01-29
915 _ _ |a DBCoverage
|0 StatID:(DE-HGF)0500
|2 StatID
|b DOAJ
|d 2021-01-29
915 _ _ |a WoS
|0 StatID:(DE-HGF)0113
|2 StatID
|b Science Citation Index Expanded
|d 2021-01-29
915 _ _ |a Fees
|0 StatID:(DE-HGF)0700
|2 StatID
|d 2021-01-29
915 _ _ |a DBCoverage
|0 StatID:(DE-HGF)0150
|2 StatID
|b Web of Science Core Collection
|d 2021-01-29
915 _ _ |a IF < 5
|0 StatID:(DE-HGF)9900
|2 StatID
|d 2021-01-29
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 2021-01-29
915 _ _ |a Article Processing Charges
|0 StatID:(DE-HGF)0561
|2 StatID
|d 2021-01-29
915 _ _ |a DBCoverage
|0 StatID:(DE-HGF)0300
|2 StatID
|b Medline
|d 2021-01-29
915 _ _ |a DBCoverage
|0 StatID:(DE-HGF)0199
|2 StatID
|b Clarivate Analytics Master Journal List
|d 2021-01-29
920 _ _ |l yes
920 1 _ |0 I:(DE-Juel1)IEK-13-20190226
|k IEK-13
|l IEK-13
|x 0
920 1 _ |0 I:(DE-82)080011_20140620
|k JARA-ENERGY
|l JARA-ENERGY
|x 1
920 1 _ |0 I:(DE-Juel1)VDB1346
|k JARA-HPC
|l Jülich Aachen Research Alliance - High-Performance Computing
|x 2
980 1 _ |a APC
980 1 _ |a FullTexts
980 _ _ |a journal
980 _ _ |a VDB
980 _ _ |a UNRESTRICTED
980 _ _ |a I:(DE-Juel1)IEK-13-20190226
980 _ _ |a I:(DE-82)080011_20140620
980 _ _ |a I:(DE-Juel1)VDB1346
980 _ _ |a APC
981 _ _ |a I:(DE-Juel1)IET-3-20190226

LibraryCollectionCLSMajorCLSMinorLanguageAuthor
Marc 21