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

    Research output: Contribution to conferencePaperpeer-review


    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.

    Original languageEnglish
    Number of pages4
    Publication statusPublished - 2006
    Event13th International Display Workshops, IDW '06 - Otsu, Japan
    Duration: Dec 6 2006Dec 6 2006


    Other13th International Display Workshops, IDW '06

    All Science Journal Classification (ASJC) codes

    • Electrical and Electronic Engineering
    • Electronic, Optical and Magnetic Materials
    • Radiology Nuclear Medicine and imaging
    • Atomic and Molecular Physics, and Optics


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