Relationships between Na+ distribution, concerted migration, and diffusion properties in rhombohedral NASICON

Simple item page
dc.contributor.authorZou, ZYen_AU
dc.contributor.authorMa, Nen_AU
dc.contributor.authorWang, APen_AU
dc.contributor.authorRan, YBen_AU
dc.contributor.authorSong, Ten_AU
dc.contributor.authorJiao, Yen_AU
dc.contributor.authorZhou, Hen_AU
dc.contributor.authorShi, Wen_AU
dc.contributor.authorHe, Ben_AU
dc.contributor.authorWang, Den_AU
dc.contributor.authorLi, YJen_AU
dc.contributor.authorAvdeev, Men_AU
dc.contributor.authorShi, Sen_AU
dc.date.accessioned2021-07-16T03:27:17Zen_AU
dc.date.available2021-07-16T03:27:17Zen_AU
dc.date.issued2020-06-24en_AU
dc.date.statistics2021-07-08en_AU
dc.description.abstractRhombohedral NaZr2(PO4)3 is the prototype of all the NASICON-type materials. The ionic diffusion in these rhombohedral NASICON materials is highly influenced by the ionic migration channels and the bottlenecks in the channels which have been extensively studied. However, no consensus is reached as to which one is the preferential ionic migration channel. Moreover, the relationships between the Na+ distribution over the multiple available sites, concerted migration, and diffusion properties remain elusive. Using ab initio molecular dynamics simulations, here it is shown that the Na+ ions tend to migrate through the Na1–Na3–Na2–Na3–Na1 channels rather than through the Na2–Na3–Na3–Na2 channels. There are two types of concerted migration mechanisms: two Na+ ions located at the adjacent Na1 and Na2 sites can migrate either in the same direction or at an angle. Both mechanisms exhibit relatively low migration barriers owing to the potential energy conversion during the Na+ ions migration process. Redistribution of Na+ ions from the most stable Na1 sites to Na2 on increasing Na+ total content further facilitates the concerted migration and promotes the Na+ ion mobility. The work establishes a connection between the Na+ concentration in rhombohedral NASICON materials and their diffusion properties. © 1999-2021 John Wiley & Sons, Inc.en_AU
dc.identifier.articlenumber2001486en_AU
dc.identifier.citationZou, Z., Ma, N., Wang, A., Ran, Y., Song, T., Jiao, Y., Liu, J., Zhou, H., Shi, W., He, B., Wang, D., Li, Y., Avdeev, M., & Shi, S. (2020). Relationships between Na+ distribution, concerted migration, and diffusion properties in rhombohedral NASICON. Advanced Energy Materials, 10(30), 2001486. doi:10.1002/aenm.202001486en_AU
dc.identifier.issn1614-6840en_AU
dc.identifier.issue30en_AU
dc.identifier.journaltitleAdvanced Energy Materialsen_AU
dc.identifier.urihttps://doi.org/10.1002/aenm.202001486en_AU
dc.identifier.urihttps://apo.ansto.gov.au/dspace/handle/10238/11075en_AU
dc.identifier.volume10en_AU
dc.language.isoenen_AU
dc.publisherWileyen_AU
dc.subjectTrigonal latticesen_AU
dc.subjectDiffusionen_AU
dc.subjectSodiumen_AU
dc.subjectEnergy conversionen_AU
dc.subjectElectric conductivityen_AU
dc.subjectElectrochemistryen_AU
dc.titleRelationships between Na+ distribution, concerted migration, and diffusion properties in rhombohedral NASICONen_AU
dc.typeJournal Articleen_AU
Files
License bundle
Now showing 1 - 1 of 1
Thumbnail Image
Name:
license.txt
Size:
1.63 KB
Format:
Item-specific license agreed upon to submission
Description:
Download
Collections
Journal Articles