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
N1 - Copyright:
Copyright 2020 Elsevier B.V., All rights reserved.
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
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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 -