Defect process and lithium diffusion in Li2TiO3

N. Kuganathan, A. Kordatos, M. E. Fitzpatrick, R. V. Vovk, A. Chroneos

Research output: Contribution to journalArticlepeer-review

51 Citations (Scopus)


Lithium metatitanate, Li2TiO3, is a material that is being considered for the breeder blanket region of fusion reactors, and as a cathode material in lithium batteries. We employ atomistic simulations to study the point defect processes and lithium diffusion in Li2TiO3. It is calculated that the activation energy of migration of Li ions via the vacancy mechanism is 0.51 eV along the ab plane. The energetically favorable intrinsic defect type is Li Frenkel (1.25 eV/defect). This is important as the formation of Li vacancies is required as they act as vehicles for Li diffusion in the vacancy mechanism. The solution of trivalent dopants can contribute further Li vacancies, however, the synthesis routes should be determined experimentally.

Original languageEnglish
Pages (from-to)93-98
Number of pages6
JournalSolid State Ionics
Early online date30 Oct 2018
Publication statusPublished - 1 Dec 2018


  • Defects
  • Dopants
  • Li diffusion
  • LiTiO

ASJC Scopus subject areas

  • Chemistry(all)
  • Materials Science(all)
  • Condensed Matter Physics


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