The oxygen migration in the apatite-type lanthanum silicate with the cation substitution

Liao, Ting, Sasaki, Taizo and Sun, Ziqi (2013) The oxygen migration in the apatite-type lanthanum silicate with the cation substitution. Physical Chemistry Chemical Physics, 15 40: 17553-17559. doi:10.1039/c3cp52245h


Author Liao, Ting
Sasaki, Taizo
Sun, Ziqi
Title The oxygen migration in the apatite-type lanthanum silicate with the cation substitution
Journal name Physical Chemistry Chemical Physics   Check publisher's open access policy
ISSN 1463-9076
1463-9084
Publication date 2013-10-01
Year available 2013
Sub-type Article (original research)
DOI 10.1039/c3cp52245h
Open Access Status Not Open Access
Volume 15
Issue 40
Start page 17553
End page 17559
Total pages 7
Place of publication Cambridge, United Kingdom
Publisher RSC
Language eng
Formatted abstract
A theoretical model is proposed to determine the effects of Si substitution with Al on the oxygen diffusion in apatite-type lanthanum silicates based on density-functional theory (DFT) calculations for La10(SiO4)4(AlO4)2O2. Substitution changes the stable configuration for excess oxygen from the split interstitial to a new cluster form with the original cluster. Al doping completely changes the migration mechanism from the interstitialcy one, which was proposed for the La9.33(SiO4)6O2 starting material, to a mechanism which contains an interstitial process. Nevertheless, the migration barrier is calculated to be 0.81 eV, which indicates small changes in oxygen conduction and is consistent with the observations. The present study indicates that the cation substitution on silicon site alone does not promise the improvement of the oxide ion conduction in the lanthanum silicate.
Keyword Powder neutron diffraction
Oxide ion conductivity
Interstitial oxygen
Intermediate temperature
Q-Index Code C1
Q-Index Status Confirmed Code
Institutional Status UQ

Document type: Journal Article
Sub-type: Article (original research)
Collections: Official 2014 Collection
Centre for Theoretical and Computational Molecular Science - Publications
 
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