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

Tetsuhiro Katsumata; Yoshiyuki Inaguma; Mitsuru Itoh; Katsuyuki Kawamura

doi:10.2109/jcersj.107.615

Molecular dynamics simulation of the high lithium ion conductor, La_0.6Li_0.2TiO₃

Tetsuhiro Katsumata, Yoshiyuki Inaguma, Mitsuru Itoh, Katsuyuki Kawamura

Graduate School of Environmental and Life Science

Research output: Contribution to journal › Article › peer-review

28 Citations (Scopus)

Abstract

Molecular dynamics (MD) simulation was carried out on the high Li ion conductor, La_0.6Li_0.2TiO₃, 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	https://doi.org/10.2109/jcersj.107.615
Publication status	Published - 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

Access to Document

10.2109/jcersj.107.615

Cite this

@article{9ccebf9bf8054515ab360da80141fe83,

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

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.",

keywords = "Bond covalence, High Li ion conductor, Mokcular dynamics simulation, Optimum lattice size, Partially ionic model, Perovskite-type oxide",

author = "Tetsuhiro Katsumata and Yoshiyuki Inaguma and Mitsuru Itoh and Katsuyuki Kawamura",

year = "1999",

doi = "10.2109/jcersj.107.615",

language = "English",

volume = "107",

pages = "615--621",

journal = "Nippon Seramikkusu Kyokai Gakujutsu Ronbunshi/Journal of the Ceramic Society of Japan",

issn = "1882-0743",

publisher = "Ceramic Society of Japan/Nippon Seramikkusu Kyokai",

number = "7",

}

TY - JOUR

T1 - Molecular dynamics simulation of the high lithium ion conductor, La0.6Li0.2TiO3

AU - Katsumata, Tetsuhiro

AU - Inaguma, Yoshiyuki

AU - Itoh, Mitsuru

AU - Kawamura, Katsuyuki

PY - 1999

Y1 - 1999

N2 - 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.

AB - 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.

KW - Bond covalence

KW - High Li ion conductor

KW - Mokcular dynamics simulation

KW - Optimum lattice size

KW - Partially ionic model

KW - Perovskite-type oxide

UR - http://www.scopus.com/inward/record.url?scp=0033155657&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0033155657&partnerID=8YFLogxK

U2 - 10.2109/jcersj.107.615

DO - 10.2109/jcersj.107.615

M3 - Article

AN - SCOPUS:0033155657

VL - 107

SP - 615

EP - 621

JO - Nippon Seramikkusu Kyokai Gakujutsu Ronbunshi/Journal of the Ceramic Society of Japan

JF - Nippon Seramikkusu Kyokai Gakujutsu Ronbunshi/Journal of the Ceramic Society of Japan

SN - 1882-0743

IS - 7

ER -