Interstitial Lithium Diffusion Pathways in γ-LiAlO2: A Computational Study

Mazharul M. Islam, Thomas Bredow

Research output: Contribution to journalArticlepeer-review

29 Citations (SciVal)


Although the Li diffusion in single crystalline γ-LiAlO2 was studied with temperature-dependent Li-7 NMR spectroscopy and conductivity measurements recently, the exact diffusion pathways are not yet clearly identified. Therefore, the present study aims at elucidating the diffusion pathways in γ-LiAlO2 theoretically from first principles. Competing pathways for Li diffusion are investigated using the climbing-image nudged-elastic-band approach with periodic quantum-chemical density functional theory (DFT) method. Li can migrate between two regular LiO4 tetrahedral sites via Li point defect (VLi) and via a Li Frenkel defect (VLi + Lii). On the basis of calculated activation energies for Li diffusion pathways, it is concluded that Li conductivity is strongly dependent on the distribution of Li vacancies and interstitial Li in the lattice. For Frenkel defects where Lii is far away from the migrating Li atom, the calculated activation energies for jumps to nearest-neighbor vacant sites agree with experimental values.

Original languageEnglish
Pages (from-to)4622-4626
Number of pages5
JournalJournal of Physical Chemistry Letters
Issue number22
Early online date9 Nov 2015
Publication statusPublished - 19 Nov 2015


  • activation energy
  • climbing-image nudged-elastic-band method
  • density functional theory
  • Frenkel defects
  • Li diffusion pathway
  • point defects
  • relaxation

ASJC Scopus subject areas

  • Materials Science(all)


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