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 conferencePaper

Abstract

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
Pages1231-1234
Number of pages4
Publication statusPublished - Dec 1 2006
Event13th International Display Workshops, IDW '06 - Otsu, Japan
Duration: Dec 6 2006Dec 6 2006

Other

Other13th International Display Workshops, IDW '06
CountryJapan
CityOtsu
Period12/6/0612/6/06

Fingerprint

Molecular Dynamics Simulation
Humidity
Molecular dynamics
humidity
Atmospheric humidity
molecular dynamics
Monte Carlo Method
Defects
Water
defects
crystal surfaces
sorption
water
Monte Carlo method
disorders
Sorption
Monte Carlo methods
atoms
molecules
Atoms

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

Cite this

Onuma, H., Tanno, H., Tsuboi, H., Koyama, M., Endou, A., Takaba, H., ... Miyamoto, A. (2006). A molecular dynamics study on Eu doped BaMgAl10O17: Influence of defects, humidity, and surface on geometrical structure. 1231-1234. Paper presented at 13th International Display Workshops, IDW '06, Otsu, Japan.

A molecular dynamics study on Eu doped BaMgAl10O17 : Influence of defects, humidity, and surface on geometrical structure. / Onuma, Hiroaki; Tanno, Hiroaki; Tsuboi, Hideyuki; Koyama, Michihisa; Endou, Akira; Takaba, Hiromitsu; Kubo, Momoji; Del Carpio, Carlos A.; Kajiyama, Hiroshi; Shinoda, Tsutae; Miyamoto, Akira.

2006. 1231-1234 Paper presented at 13th International Display Workshops, IDW '06, Otsu, Japan.

Research output: Contribution to conferencePaper

Onuma, H, Tanno, H, Tsuboi, H, Koyama, M, Endou, A, Takaba, H, Kubo, M, Del Carpio, CA, Kajiyama, H, Shinoda, T & Miyamoto, A 2006, 'A molecular dynamics study on Eu doped BaMgAl10O17: Influence of defects, humidity, and surface on geometrical structure', Paper presented at 13th International Display Workshops, IDW '06, Otsu, Japan, 12/6/06 - 12/6/06 pp. 1231-1234.
Onuma H, Tanno H, Tsuboi H, Koyama M, Endou A, Takaba H et al. A molecular dynamics study on Eu doped BaMgAl10O17: Influence of defects, humidity, and surface on geometrical structure. 2006. Paper presented at 13th International Display Workshops, IDW '06, Otsu, Japan.
Onuma, Hiroaki ; Tanno, Hiroaki ; Tsuboi, Hideyuki ; Koyama, Michihisa ; Endou, Akira ; Takaba, Hiromitsu ; Kubo, Momoji ; Del Carpio, Carlos A. ; Kajiyama, Hiroshi ; Shinoda, Tsutae ; Miyamoto, Akira. / A molecular dynamics study on Eu doped BaMgAl10O17 : Influence of defects, humidity, and surface on geometrical structure. Paper presented at 13th International Display Workshops, IDW '06, Otsu, Japan.4 p.
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AU - Takaba, Hiromitsu

AU - Kubo, Momoji

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