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AuthorHörmann, Nicolas Georgdc.contributor.author
Date of accession2016-03-29T14:00:56Zdc.date.accessioned
Available in OPARU since2016-03-29T14:00:56Zdc.date.available
Year of creation2016dc.date.created
AbstractTwo electrode materials of Li ion batteries - Li2FeSiO4 (Part I) and Sn (Part II) - are studied in this thesis, based on ab-initio calculations. First, bulk properties of LixFeSiO4 (LFS) are determined, confirming that it reacts via phase separation. Polaron properties are studied in detail as well as a model Landau free energy which is related to the cycling behavior. Subsequently, coherent nucleation in bulk and at surfaces is studied as an alternative pathway including the effect of interfaces and strain. Furthermore, detailed surface studies also allow to understand experimental particle shapes and provide insights in the change of surface compositions during cycling. In part II, properties of Sn nanoparticles and other materials are discussed. Three phases of Sn, namely the ambient pressure phases a-, b- and g-Sn, are considered. By analyzing surface energies and combining these with the temperature dependence of the vibrational degrees of freedom, the temperature-size phase diagram is constructed. The computations indicate that the semi-metallic a-Sn phase is becoming increasingly unstable for smaller particles due to relatively high surface energies. On the other hand, g-Sn is increasingly stabilized, which is proved by explicit structural optimizations of 3.5 nm thick Sn nanowires. Finally, a screening of Fluoride battery materials is performed, based on experimental and theoretical data, by data-base analysis and own computations.dc.description.abstract
Languageendc.language.iso
PublisherUniversität Ulmdc.publisher
LicenseStandarddc.rights
Link to license texthttps://oparu.uni-ulm.de/xmlui/license_v3dc.rights.uri
KeywordBatterydc.subject
KeywordDFTdc.subject
KeywordOrthosilicatesdc.subject
KeywordSndc.subject
Dewey Decimal GroupDDC 540 / Chemistry & allied sciencesdc.subject.ddc
LCSHBatteries, Lithiumdc.subject.lcsh
LCSHDensity functional theorydc.subject.lcsh
LCSHMaterials sciencedc.subject.lcsh
TitleProperties of Li2FeSiO4 and other electrode materials of batteries: A theoretical study based on atomistic modelling using DFTdc.title
Resource typeDissertationdc.type
DOIhttp://dx.doi.org/10.18725/OPARU-3927dc.identifier.doi
PPN854150943dc.identifier.ppn
URNhttp://nbn-resolving.de/urn:nbn:de:bsz:289-vts-99981dc.identifier.urn
GNDAkkumulatordc.subject.gnd
GNDLithiumbatteriedc.subject.gnd
GNDWerkstoffkundedc.subject.gnd
GNDZinndc.subject.gnd
FacultyFakultät für Naturwissenschaftenuulm.affiliationGeneral
Date of activation2016-03-21T17:14:56Zuulm.freischaltungVTS
Peer reviewneinuulm.peerReview
Shelfmark print versionW: W-H 14.642uulm.shelfmark
DCMI TypeTextuulm.typeDCMI
VTS-ID9998uulm.vtsID
CategoryPublikationenuulm.category
University Bibliographyjauulm.unibibliographie


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