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

Published online by Cambridge University Press:  21 March 2011

Shinji Munetoh ,
Koji Moriguchi ,
Teruaki Motooka  and
Kazuhito Kamei
Shinji Munetoh
Affiliation:
Electronics Engineering Laboratories, Sumitomo Metal Industries, Ltd., 1-8 Fusocho, Amagasaki, Hyogo 660-0891, Japan
Koji Moriguchi
Affiliation:
Electronics Engineering Laboratories, Sumitomo Metal Industries, Ltd., 1-8 Fusocho, Amagasaki, Hyogo 660-0891, Japan
Teruaki Motooka
Affiliation:
Department of Materials Science and Engineering, Kyushu University, Hakozaki, Fukuoka 812-8581, Japan
Kazuhito Kamei
Affiliation:
Electronics Engineering Laboratories, Sumitomo Metal Industries, Ltd., 1-8 Fusocho, Amagasaki, Hyogo 660-0891, Japan
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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”.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 691: Symposium G – Thermoelectric Materials 2001--Research and Applications , 2001 , G14.5
Copyright
Copyright © Materials Research Society 2002

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