First-principles determination of the K-conductivity pathways in KAlO2

Handle URI:
http://hdl.handle.net/10754/564150
Title:
First-principles determination of the K-conductivity pathways in KAlO2
Authors:
Peskov, Maxim ( 0000-0002-9906-4308 ) ; Schwingenschlögl, Udo ( 0000-0003-4179-7231 )
Abstract:
Investigation 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.
KAUST Department:
Physical Sciences and Engineering (PSE) Division; Materials Science and Engineering Program; Computational Physics and Materials Science (CPMS)
Publisher:
American Chemical Society (ACS)
Journal:
The Journal of Physical Chemistry C
Issue Date:
30-Apr-2015
DOI:
10.1021/acs.jpcc.5b01043
Type:
Article
ISSN:
19327447
Appears in Collections:
Articles; Physical Sciences and Engineering (PSE) Division; Materials Science and Engineering Program; Computational Physics and Materials Science (CPMS)

Full metadata record

DC FieldValue Language
dc.contributor.authorPeskov, Maximen
dc.contributor.authorSchwingenschlögl, Udoen
dc.date.accessioned2015-08-03T12:34:11Zen
dc.date.available2015-08-03T12:34:11Zen
dc.date.issued2015-04-30en
dc.identifier.issn19327447en
dc.identifier.doi10.1021/acs.jpcc.5b01043en
dc.identifier.urihttp://hdl.handle.net/10754/564150en
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.en
dc.publisherAmerican Chemical Society (ACS)en
dc.titleFirst-principles determination of the K-conductivity pathways in KAlO2en
dc.typeArticleen
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.contributor.departmentMaterials Science and Engineering Programen
dc.contributor.departmentComputational Physics and Materials Science (CPMS)en
dc.identifier.journalThe Journal of Physical Chemistry Cen
kaust.authorPeskov, Maximen
kaust.authorSchwingenschlögl, Udoen
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