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

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

View at publisher


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(SiO 4)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.

Impact and interest:

3 citations in Scopus
Search Google Scholar™
4 citations in Web of Science®

Citation counts are sourced monthly from Scopus and Web of Science® citation databases.

These databases contain citations from different subsets of available publications and different time periods and thus the citation count from each is usually different. Some works are not in either database and no count is displayed. Scopus includes citations from articles published in 1996 onwards, and Web of Science® generally from 1980 onwards.

Citations counts from the Google Scholar™ indexing service can be viewed at the linked Google Scholar™ search.

ID Code: 94616
Item Type: Journal Article
Refereed: Yes
DOI: 10.1039/c3cp52245h
ISSN: 1463-9084
Divisions: Current > Schools > School of Chemistry, Physics & Mechanical Engineering
Current > QUT Faculties and Divisions > Science & Engineering Faculty
Deposited On: 08 Apr 2016 03:59
Last Modified: 15 Apr 2016 04:45

Export: EndNote | Dublin Core | BibTeX

Repository Staff Only: item control page