Materials design of perovskite-based oxygen ion conductor by molecular dynamics method

Yoshihiko Yamamura, Chikashi Ihara, Shinji Kawasaki, Hiroaki Sakai, Ken Suzuki, Seiichi Takami, Momoji Kubo, Akira Miyamoto

Research output: Contribution to journalArticle

27 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)93-101
Number of pages9
JournalSolid State Ionics
Volume160
Issue number1-2
DOIs
Publication statusPublished - 2003 May

Keywords

  • Molecular dynamics
  • Perovskite oxygen ion conductor

ASJC Scopus subject areas

  • Chemistry(all)
  • Materials Science(all)
  • Condensed Matter Physics

Fingerprint Dive into the research topics of 'Materials design of perovskite-based oxygen ion conductor by molecular dynamics method'. Together they form a unique fingerprint.

  • Cite this