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

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 conference › Paper › peer-review

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 language	English
Pages	1231-1234
Number of pages	4
Publication status	Published - 2006
Event	13th International Display Workshops, IDW '06 - Otsu, Japan Duration: Dec 6 2006 → Dec 6 2006

Other

Other	13th International Display Workshops, IDW '06
Country/Territory	Japan
City	Otsu
Period	12/6/06 → 12/6/06

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

Cite this

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

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.",

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

year = "2006",

language = "English",

pages = "1231--1234",

note = "13th International Display Workshops, IDW '06 ; Conference date: 06-12-2006 Through 06-12-2006",

}

TY - CONF

T1 - A molecular dynamics study on Eu doped BaMgAl10O17

T2 - 13th International Display Workshops, IDW '06

AU - Onuma, Hiroaki

AU - Tanno, Hiroaki

AU - Tsuboi, Hideyuki

AU - Koyama, Michihisa

AU - Endou, Akira

AU - Takaba, Hiromitsu

AU - Kubo, Momoji

AU - Del Carpio, Carlos A.

AU - Kajiyama, Hiroshi

AU - Shinoda, Tsutae

AU - Miyamoto, Akira

PY - 2006

Y1 - 2006

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=57649143484&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=57649143484&partnerID=8YFLogxK

M3 - Paper

AN - SCOPUS:57649143484

SP - 1231

EP - 1234

Y2 - 6 December 2006 through 6 December 2006

ER -

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

Abstract

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All Science Journal Classification (ASJC) codes

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