First-principles study of cation disordering in Mg Al2 O4 spinel with cluster expansion and Monte Carlo simulation

Atsuto Seko*, Koretaka Yuge, Fumiyasu Oba, Akihide Kuwabara, Isao Tanaka, Tomoyuki Yamamoto

*この研究の対応する著者

研究成果: Article査読

48 被引用数 (Scopus)

抄録

The temperature dependence of cationic disorder in Mg Al2 O4 spinel is investigated using a combination of first-principles total-energy calculations, a cluster expansion, and canonical Monte Carlo simulations. The formation energies of the possible cation-disordered structures within the spinel unit cell are predicted to be all positive, suggesting that the ground state is the normal spinel in consistency with a widely accepted view. The temperature dependence of cationic disorder is well reproduced by considering many effective cluster interactions up to quadruplets. The order-disorder transition temperature is estimated at about 860 K based on the anomaly of specific heat. The cluster expansion of the volume of Mg Al2 O4 indicates that it decreases as more cations exchange.

本文言語English
論文番号094116
ジャーナルPhysical Review B - Condensed Matter and Materials Physics
73
9
DOI
出版ステータスPublished - 2006 3月 23

ASJC Scopus subject areas

  • 電子材料、光学材料、および磁性材料
  • 凝縮系物理学

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