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

Functional Materials Science

Research output: Contribution to journal › Article › peer-review

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".

Original language	English
Pages (from-to)	457-462
Number of pages	6
Journal	Materials Research Society Symposium - Proceedings
Volume	691
Publication status	Published - 2002

All Science Journal Classification (ASJC) codes

Materials Science(all)
Condensed Matter Physics
Mechanics of Materials
Mechanical Engineering

Cite this

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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",

journal = "Materials Research Society Symposium - Proceedings",

issn = "0272-9172",

publisher = "Materials Research Society",

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TY - JOUR

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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M3 - Article

AN - SCOPUS:0036352249

SN - 0272-9172

VL - 691

SP - 457

EP - 462

JO - Materials Research Society Symposium - Proceedings

JF - Materials Research Society Symposium - Proceedings

ER -

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

Abstract

All Science Journal Classification (ASJC) codes

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