A molecular dynamics study on Eu doped BaMgAl10O17: Influence of defects, humidity, and surface on geometrical structure

Hiroaki Onuma, Hiroaki Tanno, Hideyuki Tsuboi, Michihisa Koyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Carlos A. Del Carpio, Hiroshi Kajiyama, Tsutae Shinoda, Akira Miyamoto

    研究成果: Contribution to conferencePaper査読

    抄録

    We carried out molecular dynamics simulation to study the structural characteristics of BaMgAl10O17:Eu2+ (BAM). Our results suggested that Beevers-Ross site is the dominant Eu site in the bulk of BAM. We found structural disorder in BAM near the surface when the BAM crystal surface was clean. We employed Monte Carlo methods to investigate the water sorption on BAM. The water molecules did not intercalate with the bulk of BAM and were dominantly adsorbed by the Eu atoms on the surface.

    本文言語英語
    ページ1231-1234
    ページ数4
    出版ステータス出版済み - 2006
    イベント13th International Display Workshops, IDW '06 - Otsu, 日本
    継続期間: 12 6 200612 6 2006

    その他

    その他13th International Display Workshops, IDW '06
    国/地域日本
    CityOtsu
    Period12/6/0612/6/06

    All Science Journal Classification (ASJC) codes

    • 電子工学および電気工学
    • 電子材料、光学材料、および磁性材料
    • 放射線学、核医学およびイメージング
    • 原子分子物理学および光学

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