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

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

*Corresponding author for this work

Research output: Chapter in Book/Report/Conference proceedingConference contribution


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 languageEnglish
Title of host publicationMaterials Research Society Symposium - Proceedings
Number of pages6
Publication statusPublished - 2002
Externally publishedYes
EventThermoelectric Materials 2001-Research and Applications - Boston, MA, United States
Duration: 2001 Nov 262001 Nov 29


OtherThermoelectric Materials 2001-Research and Applications
Country/TerritoryUnited States
CityBoston, MA

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials


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