Defects, Diffusion, and Dopants in Li2Ti6O13: Atomistic Simulation Study

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In this study, force field-based simulations are employed to examine the defects in Li-ion diffusion pathways together with activation energies and a solution of dopants in Li2Ti6O13. The lowest defect energy process is found to be the Li Frenkel (0.66 eV/defect), inferring that this defect process is most likely to occur. This study further identifies that cation exchange (Li–Ti) disorder is the second lowest defect energy process. Long-range diffusion of Li-ion is observed in the bc-plane with activation energy of 0.25 eV, inferring that Li ions move fast in this material. The most promising trivalent dopant at the Ti site is Co3+, which would create more Li interstitials in the lattice required for high capacity. The favorable isovalent dopant is the Ge4+ at the Ti site, which may alter the mechanical property of this material. The electronic structures of the favorable dopants are analyzed using density functional theory (DFT) calculations.
Original languageEnglish
Article number2851
Pages (from-to)1-11
Number of pages11
Issue number18
Publication statusPublished - 4 Sep 2019

Bibliographical note

© 2019 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (


This research was financially supported by the European Union’s H2020 Programme under Grant
Agreement no. 824072–HARVESTORE


  • Li2Ti6O13
  • defects
  • Li-ion diffusion
  • dopants
  • atomistic simulation
  • DFT

ASJC Scopus subject areas

  • Materials Science(all)

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