Molecular dynamics simulation of the high lithium ion conductor, La 0.6Li 0.2TiO 3

Tetsuhiro Katsumata; Yoshiyuki Inaguma; Mitsuru Itoh; Katsuyuki Kawamura

Molecular dynamics simulation of the high lithium ion conductor, La _0.6Li _0.2TiO ₃

Tetsuhiro Katsumata, Yoshiyuki Inaguma, Mitsuru Itoh, Katsuyuki Kawamura

Research output: Contribution to journal › Article

Abstract

Molecular dynamics (MD) simulation was carried out on the high Li ion conductor, La _0.6Li _0.2TiO ₃, 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	Nippon Seramikkusu Kyokai Gakujutsu Ronbunshi/Journal of the Ceramic Society of Japan
Volume	107
Issue number	7
Publication status	Published - 1999
Externally published	Yes

Fingerprint

Lithium

Molecular dynamics

conductors

lithium

Ions

molecular dynamics

Computer simulation

ions

simulation

conductivity

conduction

Keywords

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

ASJC Scopus subject areas

Ceramics and Composites

Cite this

Katsumata, T., Inaguma, Y., Itoh, M., & Kawamura, K. (1999). Molecular dynamics simulation of the high lithium ion conductor, La _0.6Li _0.2TiO ₃ Nippon Seramikkusu Kyokai Gakujutsu Ronbunshi/Journal of the Ceramic Society of Japan, 107(7), 615-621.

Molecular dynamics simulation of the high lithium ion conductor, La _0.6Li _0.2TiO ₃ . / Katsumata, Tetsuhiro; Inaguma, Yoshiyuki; Itoh, Mitsuru; Kawamura, Katsuyuki.

In: Nippon Seramikkusu Kyokai Gakujutsu Ronbunshi/Journal of the Ceramic Society of Japan, Vol. 107, No. 7, 1999, p. 615-621.

Research output: Contribution to journal › Article

Katsumata, T, Inaguma, Y, Itoh, M & Kawamura, K 1999, 'Molecular dynamics simulation of the high lithium ion conductor, La _0.6Li _0.2TiO ₃ ', Nippon Seramikkusu Kyokai Gakujutsu Ronbunshi/Journal of the Ceramic Society of Japan, vol. 107, no. 7, pp. 615-621.

Katsumata T, Inaguma Y, Itoh M, Kawamura K. Molecular dynamics simulation of the high lithium ion conductor, La _0.6Li _0.2TiO ₃ Nippon Seramikkusu Kyokai Gakujutsu Ronbunshi/Journal of the Ceramic Society of Japan. 1999;107(7):615-621.

Katsumata, Tetsuhiro ; Inaguma, Yoshiyuki ; Itoh, Mitsuru ; Kawamura, Katsuyuki. / Molecular dynamics simulation of the high lithium ion conductor, La _0.6Li _0.2TiO ₃ In: Nippon Seramikkusu Kyokai Gakujutsu Ronbunshi/Journal of the Ceramic Society of Japan. 1999 ; Vol. 107, No. 7. pp. 615-621.

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