Insights into the lithium-ion conduction mechanism of garnet-type cubic Li5La3Ta2O12 by ab-initio calculations
File(s)Gallium Doping.pdf (4.99 MB)
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Author(s)
Type
Journal Article
Abstract
© 2015 American Chemical Society.Garnet-type solid electrolytes are a class of materials that could potentially revolutionize Li-ion battery technology. In this work, ab-initio-based MD simulations have been performed to investigate the ion dynamics in pure garnet-type cubic Li<inf>5</inf>La<inf>3</inf>Ta<inf>2</inf>O<inf>12</inf> (LLTaO) over the temperature range from 873 to 1773 K. A strong tendency for disorder in the Li sublattice was verified for LLTaO that explains the relative ease of stabilizing the reported cubic phase for this material. The Li<sup>+</sup> conduction mechanism was determined to be facilitated by a cooperative hopping process characterized by long, multiple-site successive hops with a very small time scale for fluctuations at intermediate positions. A comparative study is also carried out between LLTaO and garnet-type Li<inf>7</inf>La<inf>3</inf>Zr<inf>2</inf>O<inf>12</inf> (LLZrO), another candidate solid electrolyte.
Date Issued
2015-08-18
Date Acceptance
2015-04-06
ISSN
1932-7455
Publisher
American Chemical Society
Start Page
20783
End Page
20791
Journal / Book Title
Journal of Physical Chemistry C
Volume
119
Issue
36
Copyright Statement
This is an open access article published under a Creative Commons Attribution (CC-BY)
License, which permits unrestricted use, distribution and reproduction in any medium,
provided the author and source are cited.
License, which permits unrestricted use, distribution and reproduction in any medium,
provided the author and source are cited.
Subjects
Physical Chemistry
09 Engineering
03 Chemical Sciences
10 Technology
Publication Status
Published