000886132 001__ 886132
000886132 005__ 20240712113115.0
000886132 0247_ $$2doi$$a10.1016/j.ssi.2020.115424
000886132 0247_ $$2ISSN$$a0167-2738
000886132 0247_ $$2ISSN$$a1872-7689
000886132 0247_ $$2Handle$$a2128/26457
000886132 0247_ $$2altmetric$$aaltmetric:89648089
000886132 0247_ $$2WOS$$aWOS:000576050300011
000886132 037__ $$aFZJ-2020-04295
000886132 082__ $$a530
000886132 1001_ $$0P:(DE-Juel1)167130$$aGrieshammer, Steffen Paul$$b0$$eCorresponding author$$ufzj
000886132 245__ $$aIonic and thermal conductivity of pure and doped ceria by molecular dynamics
000886132 260__ $$aAmsterdam [u.a.]$$bElsevier Science$$c2020
000886132 3367_ $$2DRIVER$$aarticle
000886132 3367_ $$2DataCite$$aOutput Types/Journal article
000886132 3367_ $$0PUB:(DE-HGF)16$$2PUB:(DE-HGF)$$aJournal Article$$bjournal$$mjournal$$s1607525228_4791
000886132 3367_ $$2BibTeX$$aARTICLE
000886132 3367_ $$2ORCID$$aJOURNAL_ARTICLE
000886132 3367_ $$00$$2EndNote$$aJournal Article
000886132 520__ $$aNumerous parametrizations of pair potentials have been developed to investigate various properties of pure and doped ceria in recent decades. In this paper, we assess frequently applied sets of pair potentials for pure and gadolinia doped ceria with respect to the prediction of the bulk properties lattice parameter, bulk modulus, and thermal expansion coefficient as well as defect properties including defect formation energies, defect interactions and anion migration energy. We furthermore apply molecular dynamics simulations to obtain the thermal and ionic conductivity of the material using the Green-Kubo and electric field methods, respectively. We found that none of the applied potentials is able to reproduce all of the monitored properties correctly. Nonetheless, we provide a recommendation of suitable potential sets for different applications.
000886132 536__ $$0G:(DE-HGF)POF3-131$$a131 - Electrochemical Storage (POF3-131)$$cPOF3-131$$fPOF III$$x0
000886132 588__ $$aDataset connected to CrossRef
000886132 7001_ $$0P:(DE-HGF)0$$aMomenzadeh, Leila$$b1
000886132 7001_ $$0P:(DE-HGF)0$$aBelova, Irina V.$$b2
000886132 7001_ $$0P:(DE-HGF)0$$aMurch, Graeme E.$$b3
000886132 773__ $$0PERI:(DE-600)1500750-9$$a10.1016/j.ssi.2020.115424$$gVol. 355, p. 115424 -$$p115424 -$$tSolid state ionics$$v355$$x0167-2738$$y2020
000886132 8564_ $$uhttps://juser.fz-juelich.de/record/886132/files/Invoice_OAD0000079087.pdf
000886132 8564_ $$uhttps://juser.fz-juelich.de/record/886132/files/1-s2.0-S0167273820304781-main-1.pdf$$yOpenAccess
000886132 8564_ $$uhttps://juser.fz-juelich.de/record/886132/files/Invoice_OAD0000079087.pdf?subformat=pdfa$$xpdfa
000886132 8767_ $$8OAD0000079087$$92020-11-04$$d2020-11-06$$eHybrid-OA$$jZahlung erfolgt$$zBelegnr. 1200159399
000886132 909CO $$ooai:juser.fz-juelich.de:886132$$pdnbdelivery$$popenCost$$pVDB$$pdriver$$pOpenAPC$$popen_access$$popenaire
000886132 9101_ $$0I:(DE-588b)5008462-8$$6P:(DE-Juel1)167130$$aForschungszentrum Jülich$$b0$$kFZJ
000886132 9131_ $$0G:(DE-HGF)POF3-131$$1G:(DE-HGF)POF3-130$$2G:(DE-HGF)POF3-100$$3G:(DE-HGF)POF3$$4G:(DE-HGF)POF$$aDE-HGF$$bEnergie$$lSpeicher und vernetzte Infrastrukturen$$vElectrochemical Storage$$x0
000886132 9141_ $$y2020
000886132 915__ $$0StatID:(DE-HGF)0200$$2StatID$$aDBCoverage$$bSCOPUS$$d2019-12-21
000886132 915__ $$0StatID:(DE-HGF)0160$$2StatID$$aDBCoverage$$bEssential Science Indicators$$d2019-12-21
000886132 915__ $$0StatID:(DE-HGF)1230$$2StatID$$aDBCoverage$$bCurrent Contents - Electronics and Telecommunications Collection$$d2019-12-21
000886132 915__ $$0StatID:(DE-HGF)0600$$2StatID$$aDBCoverage$$bEbsco Academic Search$$d2019-12-21
000886132 915__ $$0LIC:(DE-HGF)CCBYNCND4$$2HGFVOC$$aCreative Commons Attribution-NonCommercial-NoDerivs CC BY-NC-ND 4.0
000886132 915__ $$0StatID:(DE-HGF)0100$$2StatID$$aJCR$$bSOLID STATE IONICS : 2018$$d2019-12-21
000886132 915__ $$0StatID:(DE-HGF)0150$$2StatID$$aDBCoverage$$bWeb of Science Core Collection$$d2019-12-21
000886132 915__ $$0StatID:(DE-HGF)0110$$2StatID$$aWoS$$bScience Citation Index$$d2019-12-21
000886132 915__ $$0StatID:(DE-HGF)0111$$2StatID$$aWoS$$bScience Citation Index Expanded$$d2019-12-21
000886132 915__ $$0StatID:(DE-HGF)9900$$2StatID$$aIF < 5$$d2019-12-21
000886132 915__ $$0StatID:(DE-HGF)0510$$2StatID$$aOpenAccess
000886132 915__ $$0StatID:(DE-HGF)0030$$2StatID$$aPeer Review$$bASC$$d2019-12-21
000886132 915__ $$0StatID:(DE-HGF)1150$$2StatID$$aDBCoverage$$bCurrent Contents - Physical, Chemical and Earth Sciences$$d2019-12-21
000886132 915__ $$0StatID:(DE-HGF)0300$$2StatID$$aDBCoverage$$bMedline$$d2019-12-21
000886132 915__ $$0StatID:(DE-HGF)0420$$2StatID$$aNationallizenz$$d2019-12-21$$wger
000886132 915__ $$0StatID:(DE-HGF)0199$$2StatID$$aDBCoverage$$bClarivate Analytics Master Journal List$$d2019-12-21
000886132 920__ $$lno
000886132 9201_ $$0I:(DE-Juel1)IEK-12-20141217$$kIEK-12$$lHelmholtz-Institut Münster Ionenleiter für Energiespeicher$$x0
000886132 9801_ $$aAPC
000886132 9801_ $$aFullTexts
000886132 980__ $$ajournal
000886132 980__ $$aVDB
000886132 980__ $$aUNRESTRICTED
000886132 980__ $$aI:(DE-Juel1)IEK-12-20141217
000886132 980__ $$aAPC
000886132 981__ $$aI:(DE-Juel1)IMD-4-20141217