Classical Molecular Dynamics Simulations on Fast Li Ion Conduction in (Li,La)TiO3

Saito, Morihiro; Kuwano, Jun; Okumura, Toyoki; Hirakuri, Masashi

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Paper Title:

Classical Molecular Dynamics Simulations on Fast Li Ion Conduction in (Li,La)TiO₃

Periodical	Key Engineering Materials (Volume 388)
Main Theme	Electroceramics in Japan XI
Edited by	Kazumi Kato, Tadashi Takenaka, Masasuke Takata and Kazuo Shinozaki
Pages	61-64
DOI	10.4028/www.scientific.net/KEM.388.61
Citation	Masashi Hirakuri et al., 2008, Key Engineering Materials, 388, 61
Online since	September, 2008
Authors	Masashi Hirakuri, Toyoki Okumura, Morihiro Saito, Jun Kuwano
Keywords	Ionic Conductivity, Lanthanum, Li-ADPESS, Lithium Titanate, Lithium-Ion, Molecular Dynamic Simulation, Perovskite
Price	US$ 28,-

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Abstract

In order to reproduce the observed ionic conductivities and activation energies computationally, the potential parameters (PMs) were optimized for classical molecular dynamic simulations on Li ion conduction in the A-site deficient perovskite solid solution La056Li0.33TiO3 with disordered A-site ion arrangement. By the use of the optimized PMs, the conductivities and the activation energies were improved considerably from 4.1×10-3 Scm-1 to 4.4×10-2 Scm-1 at 800 K and 0.02 eV to 0.2 eV, respectively. The pair correlation functions calculated with the optimized PMs reveal that the Li-ions are located somewhat broadly mainly in the vicinity of the midpoint between the center of the A-site and the center of the bottleneck formed by four O2-, and that the simulated Li location is significantly related to the conductivity.