Local structure and dynamics of lithium garnet ionic conductors: tetragonal and cubic Li7La3Zr2O7

Physical Chemistry Chemical Physics : PCCP
Matthew Klenk, Wei Lai

Abstract

To better understand the ionic conduction in lithium garnet oxides, we employed molecular dynamics simulation to investigate the local structure and dynamics of a model material Li7La3Zr2O12 and origin of its tetragonal to cubic phase transition. Our simulations were able to produce lattice parameter, neutron scattering, and conductivity data close to those gathered using experimental techniques, which allows us to study atomic-scale details of this complex material. First, it was found that lithium atoms primarily perform oscillation and "structured diffusion" dynamics in the tetragonal and cubic phase, respectively. Second, we believe that the tetragonal to cubic phase transition is an entropy-driven one that involves redistribution of lithium atoms among all tetrahedral sites. The transition is likely to initiate on the tetrahedral 8a site but needs the cooperation of neighboring octahedral 32g Li as relay atoms. Finally, it was found that a few types of lithium clusters dominate in both phases of Li7La3Zr2O12, which leads to highly correlated motion of lithium atoms. The local symmetry of these clusters dictates a "center-pass" mechanism as lithium goes through the bottleneck.

References

Jun 1, 1996·Journal of Molecular Graphics·W Smith, T R Forester
Nov 20, 2001·Nature·J M Tarascon, M Armand
Feb 8, 2008·Nature·M Armand, J-M Tarascon
Jun 13, 2009·Physical Review Letters·Chris E MohnStephen Hull
Dec 30, 2010·Inorganic Chemistry·Charles A GeigerWerner Weppner
Aug 16, 2011·The Journal of Physical Chemistry. B·Sondre K SchnellSigne Kjelstrup
Dec 12, 2012·Physical Review Letters·N BernsteinKhang Hoang
Oct 29, 2013·Dalton Transactions : an International Journal of Inorganic Chemistry·M MatsuiN Imanishi
Apr 1, 2014·Chemical Society Reviews·Venkataraman ThangaduraiDana Pinzaru

❮ Previous
Next ❯

Citations

Apr 13, 2018·Scientific Reports·Navaratnarajah KuganathanAlexander Chroneos
Jan 16, 2017·The Journal of Chemical Physics·Kikuko HayamizuTomoyuki Haishi
Jan 13, 2021·Scientific Reports·Navaratnarajah KuganathanAlexander Chroneos
May 5, 2021·The Journal of Physical Chemistry Letters·Mykola AbramchukAlexandra Navrotsky
Apr 10, 2020·Chemical Reviews·Chengwei WangLiangbing Hu
Dec 13, 2018·ACS Applied Materials & Interfaces·Fabián A García DazaElena Akhmatskaya
Oct 12, 2021·Philosophical Transactions. Series A, Mathematical, Physical, and Engineering Sciences·Brandon C WoodNicole Adelstein
Oct 12, 2021·Philosophical Transactions. Series A, Mathematical, Physical, and Engineering Sciences·Zerina MehmedovićNicole Adelstein

❮ Previous
Next ❯

Related Concepts

Related Feeds

Cardiac Conduction System

The cardiac conduction system is a specialized tract of myocardial cells responsible for maintaining normal cardiac rhythm. Discover the latest research on the cardiac conduction system here.

© 2022 Meta ULC. All rights reserved