Paper Title:
Classical Molecular Dynamics Simulations on Fast Li Ion Conduction in (Li,La)TiO3
  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.

  Info
Periodical
Edited by
Kazumi Kato, Tadashi Takenaka, Masasuke Takata and Kazuo Shinozaki
Pages
61-64
DOI
10.4028/www.scientific.net/KEM.388.61
Citation
M. Hirakuri, T. Okumura, M. Saito, J. Kuwano, "Classical Molecular Dynamics Simulations on Fast Li Ion Conduction in (Li,La)TiO3", Key Engineering Materials, Vol. 388, pp. 61-64, 2009
Online since
September 2008
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$32.00
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