Title of article
Materials design of perovskite-based oxygen ion conductor by molecular dynamics method
Author/Authors
Yamamura، نويسنده , , Yoshihiko and Ihara، نويسنده , , Chikashi and Kawasaki، نويسنده , , Shinji and Sakai، نويسنده , , Hiroaki and Suzuki، نويسنده , , Ken and Takami، نويسنده , , Seiichi and Kubo، نويسنده , , Momoji and Miyamoto، نويسنده , , Akira، نويسنده ,
Issue Information
هفته نامه با شماره پیاپی سال 2003
Pages
9
From page
93
To page
101
Abstract
Molecular dynamics simulation was performed in order to design a new perovskite oxygen ion conductor. The results suggested that (Sm1−xAx)AlO3−x/2 (A=Ca or Sr) exhibits relatively high conductivity. Based on this result, (Sm1−xCax)AlO3−x/2 (x=0.1–0.22) compounds were synthesized to investigate the properties of oxygen ion conduction. The conductivity obtained quantitatively agreed with the calculated value at each Ca concentration. In this system, (Sm0.8Ca0.2)AlO2.9 had the highest conductivity of 0.037 S/cm at 800 °C with an ionic transference number of 0.96.
Keywords
Perovskite oxygen ion conductor , Molecular dynamics
Journal title
Solid State Ionics
Serial Year
2003
Journal title
Solid State Ionics
Record number
1715307
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