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: Paper査読


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.

出版ステータスPublished - 2006 12 1
イベント13th International Display Workshops, IDW '06 - Otsu, Japan
継続期間: 2006 12 62006 12 6


Other13th International Display Workshops, IDW '06

ASJC Scopus subject areas

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

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