Please use this identifier to cite or link to this item: https://doi.org/10.1007/s12034-006-0008-z
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dc.titleEnergy landscapes for mobile ions in ion conducting solids
dc.contributor.authorAdams, S.
dc.date.accessioned2014-10-07T09:55:55Z
dc.date.available2014-10-07T09:55:55Z
dc.date.issued2006-11
dc.identifier.citationAdams, S. (2006-11). Energy landscapes for mobile ions in ion conducting solids. Bulletin of Materials Science 29 (6) : 587-593. ScholarBank@NUS Repository. https://doi.org/10.1007/s12034-006-0008-z
dc.identifier.issn02504707
dc.identifier.urihttp://scholarbank.nus.edu.sg/handle/10635/86881
dc.description.abstractStructure property function relationships provide valuable guidelines in the systematic development of advanced functional materials with tailored properties. It is demonstrated that an augmented bond valence approach can be effectively used to establish such relationships for solid electrolytes. A bond valence analysis of local structure models for disordered systems or interfaces based on reverse Monte Carlo (RMC) fits or molecular dynamics (MD) simulations yields quantitative predictions of the ion transport characteristics. As demonstrated here for a range of metaphosphate and diborate glasses, the complete description of the energy landscape for mobile ions also provides an effective tool for achieving a more detailed understanding of ion transport in glasses. The investigation of time evolutions can be included, if the bond valence analysis is based on MD trajectories. In principle, this allows quantifying the time and temperature dependence of pathway characteristics, provided that a suitable empirical force-field is available. For the example of LiPO3, the remaining differences between simulated and experimental structures are investigated and a compensation method is discussed. © Indian Academy of Sciences.
dc.description.urihttp://libproxy1.nus.edu.sg/login?url=http://dx.doi.org/10.1007/s12034-006-0008-z
dc.sourceScopus
dc.subjectBond valence analysis
dc.subjectIon transport in glasses
dc.subjectSolid electrolytes
dc.typeConference Paper
dc.contributor.departmentMATERIALS SCIENCE AND ENGINEERING
dc.description.doi10.1007/s12034-006-0008-z
dc.description.sourcetitleBulletin of Materials Science
dc.description.volume29
dc.description.issue6
dc.description.page587-593
dc.description.codenBUMSD
dc.identifier.isiut000243115300008
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