Molecular-dynamics studies on solid phase epitaxy of guest-free silicon clathrates

Shinji Munetoh; Koji Moriguchi; Teruaki Motooka; Kazuhito Kamei

Molecular-dynamics studies on solid phase epitaxy of guest-free silicon clathrates

Shinji Munetoh, Koji Moriguchi, Teruaki Motooka^*, Kazuhito Kamei

^*この研究の対応する著者

研究成果: Conference contribution

抄録

Dynamical phenomena during the solid phase epitaxy (SPE) of guest-free Si clathrates (Si₃₄ and Si₄₆) via molecular-dynamics (MD) simulations using the Tersoff potential have been reported. The activation energy of SPE for Si₃₄ has been found to correspond with the experimental value for the cubic diamond phase (c-Si; approximately 2.7eV), while the SPE rates of Si₄₆ are much lower than that of c-Si. The structural transition from Si₄₆ (type-I) to Si₃₄ (type-II) can be also observed during the Si₄₆ [001] SPE. The present results suggest that it is worthwhile to intensify experimental studies concerning crystal growth techniques of clathrate materials and these interesting Si forms may open up a new field in "silicon technologies".

本文言語	English
ホスト出版物のタイトル	Materials Research Society Symposium - Proceedings
ページ	457-462
ページ数	6
巻	691
出版ステータス	Published - 2002
外部発表	はい
イベント	Thermoelectric Materials 2001-Research and Applications - Boston, MA, United States 継続期間: 2001 11月 26 → 2001 11月 29

Other

Other	Thermoelectric Materials 2001-Research and Applications
国/地域	United States
City	Boston, MA
Period	01/11/26 → 01/11/29

ASJC Scopus subject areas

電子材料、光学材料、および磁性材料

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title = "Molecular-dynamics studies on solid phase epitaxy of guest-free silicon clathrates",

abstract = "Dynamical phenomena during the solid phase epitaxy (SPE) of guest-free Si clathrates (Si34 and Si46) via molecular-dynamics (MD) simulations using the Tersoff potential have been reported. The activation energy of SPE for Si34 has been found to correspond with the experimental value for the cubic diamond phase (c-Si; approximately 2.7eV), while the SPE rates of Si46 are much lower than that of c-Si. The structural transition from Si46 (type-I) to Si34 (type-II) can be also observed during the Si46 [001] SPE. The present results suggest that it is worthwhile to intensify experimental studies concerning crystal growth techniques of clathrate materials and these interesting Si forms may open up a new field in {"}silicon technologies{"}.",

author = "Shinji Munetoh and Koji Moriguchi and Teruaki Motooka and Kazuhito Kamei",

year = "2002",

language = "English",

volume = "691",

pages = "457--462",

booktitle = "Materials Research Society Symposium - Proceedings",

note = "Thermoelectric Materials 2001-Research and Applications ; Conference date: 26-11-2001 Through 29-11-2001",

}

TY - GEN

T1 - Molecular-dynamics studies on solid phase epitaxy of guest-free silicon clathrates

AU - Munetoh, Shinji

AU - Moriguchi, Koji

AU - Motooka, Teruaki

AU - Kamei, Kazuhito

PY - 2002

Y1 - 2002

N2 - Dynamical phenomena during the solid phase epitaxy (SPE) of guest-free Si clathrates (Si34 and Si46) via molecular-dynamics (MD) simulations using the Tersoff potential have been reported. The activation energy of SPE for Si34 has been found to correspond with the experimental value for the cubic diamond phase (c-Si; approximately 2.7eV), while the SPE rates of Si46 are much lower than that of c-Si. The structural transition from Si46 (type-I) to Si34 (type-II) can be also observed during the Si46 [001] SPE. The present results suggest that it is worthwhile to intensify experimental studies concerning crystal growth techniques of clathrate materials and these interesting Si forms may open up a new field in "silicon technologies".

AB - Dynamical phenomena during the solid phase epitaxy (SPE) of guest-free Si clathrates (Si34 and Si46) via molecular-dynamics (MD) simulations using the Tersoff potential have been reported. The activation energy of SPE for Si34 has been found to correspond with the experimental value for the cubic diamond phase (c-Si; approximately 2.7eV), while the SPE rates of Si46 are much lower than that of c-Si. The structural transition from Si46 (type-I) to Si34 (type-II) can be also observed during the Si46 [001] SPE. The present results suggest that it is worthwhile to intensify experimental studies concerning crystal growth techniques of clathrate materials and these interesting Si forms may open up a new field in "silicon technologies".

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UR - http://www.scopus.com/inward/citedby.url?scp=0036352249&partnerID=8YFLogxK

M3 - Conference contribution

AN - SCOPUS:0036352249

VL - 691

SP - 457

EP - 462

BT - Materials Research Society Symposium - Proceedings

T2 - Thermoelectric Materials 2001-Research and Applications

Y2 - 26 November 2001 through 29 November 2001

ER -

Molecular-dynamics studies on solid phase epitaxy of guest-free silicon clathrates

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