Abstract
AbstractStructure 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.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
