Identifying migration channels and bottlenecks in monoclinic NASICON-type solid electrolytes with hierarchical ion-transport algorithms

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dc.contributor.authorZou, Zen_AU
dc.contributor.authorMa, Nen_AU
dc.contributor.authorWang, APen_AU
dc.contributor.authorRan, YBen_AU
dc.contributor.authorSong, Ten_AU
dc.contributor.authorHe, Ben_AU
dc.contributor.authorYe, AJen_AU
dc.contributor.authorMi, PHen_AU
dc.contributor.authorZhang, LWen_AU
dc.contributor.authorZhou, Hen_AU
dc.contributor.authorJiao, Yen_AU
dc.contributor.authorLiu, JPen_AU
dc.contributor.authorWang, Den_AU
dc.contributor.authorLi, YJen_AU
dc.contributor.authorAvdeev, Men_AU
dc.contributor.authorShi, Sen_AU
dc.date.accessioned2021-09-21T22:24:21Zen_AU
dc.date.available2021-09-21T22:24:21Zen_AU
dc.date.issued2021-09-07en_AU
dc.date.statistics2021-09-14en_AU
dc.description.abstractMonoclinic natrium superionic conductors (NASICON; Na3Zr2Si2PO12) are well-known Na-ion solid electrolytes which have been studied for 40 years. However, due to the low symmetry of the crystal structure, identifying the migration channels of monoclinic NASICON accurately still remains unsolved. Here, a cross-verified study of Na+ diffusion pathways in monoclinic NASICON by integrating geometric analysis of channels and bottlenecks, bond-valence energy landscapes analysis, and ab initio molecular dynamics simulations is presented. The diffusion limiting bottlenecks, the anisotropy of conductivity, and the time and temperature dependence of Na+ distribution over the channels are characterized and strategies for improving both bulk and total conductivity of monoclinic NASICON-type solid electrolytes are proposed. This set of hierarchical ion-transport algorithms not only shows the efficiency and practicality in revealing the ion transport behavior in monoclinic NASICON-type materials but also provides guidelines for optimizing their conductive properties that can be readily extended to other solid electrolytes. © 2021 Wiley-VCH GmbHen_AU
dc.identifier.articlenumber2107747en_AU
dc.identifier.citationZou, Z., Ma, N., Wang, A., Ran, Y., Song, T., He, B., Ye, A., Mi, P., Zhang, L., Zhou, H., Jiao, Y., Liu, J., Wang, D., Li, Y., Avdeev, M., & Shi, S. (2021). Identifying migration channels and bottlenecks in monoclinic NASICON-type solid electrolytes with hierarchical ion-transport algorithms. Advanced Functional Materials, 39(49), 2107747. doi:10.1002/adfm.202107747en_AU
dc.identifier.issn1616-3028en_AU
dc.identifier.issue49en_AU
dc.identifier.journaltitleAdvanced Functional Materialsen_AU
dc.identifier.urihttps://doi.org/10.1002/adfm.202107747en_AU
dc.identifier.urihttps://apo.ansto.gov.au/dspace/handle/10238/11758en_AU
dc.identifier.volume39en_AU
dc.language.isoenen_AU
dc.publisherWileyen_AU
dc.subjectMonoclinic latticesen_AU
dc.subjectElectrolytesen_AU
dc.subjectCrystal structureen_AU
dc.subjectValenceen_AU
dc.subjectAnisotropyen_AU
dc.subjectTemperature dependenceen_AU
dc.titleIdentifying migration channels and bottlenecks in monoclinic NASICON-type solid electrolytes with hierarchical ion-transport algorithmsen_AU
dc.typeJournal Articleen_AU
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