Molecular dynamics simulation of the high lithium ion conductor, La0.6Li0.2TiO3

Tetsuhiro Katsumata, Yoshiyuki Inaguma, Mitsuru Itoh, Katsuyuki Kawamura

Research output: Contribution to journalArticlepeer-review

28 Citations (Scopus)


Molecular dynamics (MD) simulation was carried out on the high Li ion conductor, La0.6Li0.2TiO3, using the partially ionic model (PIM). MD simulation of the Li ion conductivity with the variation of mobile ion size under high pressure revealed that this compound had the optimum lattice size for Li ion conduction and that the skeletal lattice was too small for Li+ ion to show the highest conductivity.

Original languageEnglish
Pages (from-to)615-621
Number of pages7
JournalJournal of the Ceramic Society of Japan
Issue number7
Publication statusPublished - 1999


  • Bond covalence
  • High Li ion conductor
  • Mokcular dynamics simulation
  • Optimum lattice size
  • Partially ionic model
  • Perovskite-type oxide

ASJC Scopus subject areas

  • Ceramics and Composites
  • Chemistry(all)
  • Condensed Matter Physics
  • Materials Chemistry


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