Abstract
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 language | English |
|---|---|
| Pages (from-to) | 615-621 |
| Number of pages | 7 |
| Journal | Journal of the Ceramic Society of Japan |
| Volume | 107 |
| Issue number | 7 |
| DOIs | |
| Publication status | Published - Jan 1 1999 |
Keywords
- 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
Fingerprint Dive into the research topics of 'Molecular dynamics simulation of the high lithium ion conductor, La<sub>0.6</sub>Li<sub>0.2</sub>TiO<sub>3</sub>'. Together they form a unique fingerprint.
Cite this
Katsumata, T., Inaguma, Y., Itoh, M., & Kawamura, K. (1999). Molecular dynamics simulation of the high lithium ion conductor, La0.6Li0.2TiO3. Journal of the Ceramic Society of Japan, 107(7), 615-621. https://doi.org/10.2109/jcersj.107.615