Please use this identifier to cite or link to this item: https://doi.org/10.1103/PhysRevB.75.014203
DC FieldValue
dc.titleComparison of ion sites and diffusion paths in glasses obtained by molecular dynamics simulations and bond valence analysis
dc.contributor.authorMüller, C.
dc.contributor.authorZienicke, E.
dc.contributor.authorAdams, S.
dc.contributor.authorHabasaki, J.
dc.contributor.authorMaass, P.
dc.date.accessioned2014-06-17T07:57:57Z
dc.date.available2014-06-17T07:57:57Z
dc.date.issued2007
dc.identifier.citationMüller, C., Zienicke, E., Adams, S., Habasaki, J., Maass, P. (2007). Comparison of ion sites and diffusion paths in glasses obtained by molecular dynamics simulations and bond valence analysis. Physical Review B - Condensed Matter and Materials Physics 75 (1) : -. ScholarBank@NUS Repository. https://doi.org/10.1103/PhysRevB.75.014203
dc.identifier.issn10980121
dc.identifier.urihttp://scholarbank.nus.edu.sg/handle/10635/64826
dc.description.abstractBased on molecular dynamics simulations of a lithium metasilicate glass we study the potential of bond valence sum calculations to identify sites and diffusion pathways of mobile Li ions in a glassy silicate network. We find that the bond valence method is not well suitable to locate the sites, but allows one to estimate the number of sites. Spatial regions of the glass determined as accessible for the Li ions by the bond valence method can capture up to 90% of the diffusion path. These regions however entail a significant fraction that does not belong to the diffusion path. Because of this low specificity, care must be taken to determine the diffusive motion of particles in amorphous systems based on the bond valence method. The best identification of the diffusion path is achieved by using a modified valence mismatch in the BV analysis that takes into account that a Li ion favors equal partial valences to the neighboring oxygen ions. Using this modified valence mismatch it is possible to replace hard geometric constraints formerly applied in the BV method. Further investigations are necessary to better understand the relation between the complex structure of the host network and the ionic diffusion paths. © 2007 The American Physical Society.
dc.description.urihttp://libproxy1.nus.edu.sg/login?url=http://dx.doi.org/10.1103/PhysRevB.75.014203
dc.sourceScopus
dc.typeArticle
dc.contributor.departmentMATERIALS SCIENCE AND ENGINEERING
dc.description.doi10.1103/PhysRevB.75.014203
dc.description.sourcetitlePhysical Review B - Condensed Matter and Materials Physics
dc.description.volume75
dc.description.issue1
dc.description.page-
dc.description.codenPRBMD
dc.identifier.isiut000243894600051
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