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Ionic Distribution in Rare Earth Ion-Doped Na+ β"- Alumina

Published online by Cambridge University Press:  15 February 2011

Yuhu Wang  and
Alastair N. Cormack
Yuhu Wang
Affiliation:
New York State College of Ceramics, Alfred, NY 14802, wangyh@bengal.alfred.edu
Alastair N. Cormack
Affiliation:
New York State College of Ceramics, Alfred, NY 14802, wangyh@bengal.alfred.edu
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Abstract

Structure of β"-alumina has been studied through atomistic simulation. Distribution of Mg2+ in the spinel blocks, Na+ as well as Nd3+ in the conduction planes have been calculated and compared with the structure models derived experimentally. Mg2+ ions, as the stabilizer of β"-alumina structure, prefer to occupy the tetrahedral Al(2) sites in the spinel block. Two configurations for Mg2+ distribution are proposed. Due to the presence of Mg2+, oxygen ions in or adjacent to the conduction plane, O(5), O(4) and O(3), are slightly displaced from their original sites, leading to the removal of the local symmetry at the mO site. Strongly affected by the Mg2+ distribution, Nd3+ions, originally introduced into the BR site in the conduction plane, are found to move towards the distorted mid-oxygen sites, which is in excellent agreement with the previous estimate from spectroscopie study.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 453: Symposium R – Solid State Chemistry of Inorganic Materials , 1996 , 605
Copyright
Copyright © Materials Research Society 1997

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References

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