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dc.contributor.authorPeskov, Maxim
dc.contributor.authorSchwingenschlögl, Udo
dc.date.accessioned2015-08-03T12:34:11Z
dc.date.available2015-08-03T12:34:11Z
dc.date.issued2015-04-21
dc.identifier.issn19327447
dc.identifier.doi10.1021/acs.jpcc.5b01043
dc.identifier.urihttp://hdl.handle.net/10754/564150
dc.description.abstractInvestigation of novel fast ion-conducting materials requires an accurate description of the ionic diffusion. The tiling method proposed by Blatov and coworkers, based on geometric characteristics, is a viable alternative to molecular dynamics simulations, allowing us to build models of the pathway system in crystal structures; however, the reliability is limited. Using first-principles simulations, we calculate the potential barriers of the ionic migration between voids in the structure of KAlO2 with local framework distortions and compare the results with those of the tiling method. We estimate the potential barriers for complex ion-conducting channels including several hopping distances. The effect of Coulomb interaction between charge carriers located in adjacent pathways on the potential barriers is discussed, and the effects of the framework flexibility are analyzed. Quantitative results on the potential barriers of ionic diffusion in a crystal structure and its dependence on the shape of the channels are important for assessing the potential of a specific compound. © 2015 American Chemical Society.
dc.publisherAmerican Chemical Society (ACS)
dc.titleFirst-principles determination of the K-conductivity pathways in KAlO2
dc.typeArticle
dc.contributor.departmentComputational Physics and Materials Science (CPMS)
dc.contributor.departmentMaterial Science and Engineering Program
dc.contributor.departmentPhysical Science and Engineering (PSE) Division
dc.identifier.journalThe Journal of Physical Chemistry C
kaust.personPeskov, Maxim
kaust.personSchwingenschlögl, Udo
dc.date.published-online2015-04-21
dc.date.published-print2015-04-30


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