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  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".
|ホスト出版物のタイトル||Materials Research Society Symposium - Proceedings|
|出版ステータス||Published - 2002|
|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||Thermoelectric Materials 2001-Research and Applications|
|Period||01/11/26 → 01/11/29|
ASJC Scopus subject areas