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

Shinji Munetoh, Koji Moriguchi, Teruaki Motooka, Kazuhito Kamei

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

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 languageEnglish
Title of host publicationMaterials Research Society Symposium - Proceedings
Pages457-462
Number of pages6
Volume691
Publication statusPublished - 2002
Externally publishedYes
EventThermoelectric Materials 2001-Research and Applications - Boston, MA, United States
Duration: 2001 Nov 262001 Nov 29

Other

OtherThermoelectric Materials 2001-Research and Applications
CountryUnited States
CityBoston, MA
Period01/11/2601/11/29

Fingerprint

Silicon
Epitaxial growth
Molecular dynamics
Diamond
Crystallization
Crystal growth
Diamonds
Activation energy
Computer simulation

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials

Cite this

Munetoh, S., Moriguchi, K., Motooka, T., & Kamei, K. (2002). Molecular-dynamics studies on solid phase epitaxy of guest-free silicon clathrates. In Materials Research Society Symposium - Proceedings (Vol. 691, pp. 457-462)

Molecular-dynamics studies on solid phase epitaxy of guest-free silicon clathrates. / Munetoh, Shinji; Moriguchi, Koji; Motooka, Teruaki; Kamei, Kazuhito.

Materials Research Society Symposium - Proceedings. Vol. 691 2002. p. 457-462.

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

Munetoh, S, Moriguchi, K, Motooka, T & Kamei, K 2002, Molecular-dynamics studies on solid phase epitaxy of guest-free silicon clathrates. in Materials Research Society Symposium - Proceedings. vol. 691, pp. 457-462, Thermoelectric Materials 2001-Research and Applications, Boston, MA, United States, 01/11/26.
Munetoh S, Moriguchi K, Motooka T, Kamei K. Molecular-dynamics studies on solid phase epitaxy of guest-free silicon clathrates. In Materials Research Society Symposium - Proceedings. Vol. 691. 2002. p. 457-462
Munetoh, Shinji ; Moriguchi, Koji ; Motooka, Teruaki ; Kamei, Kazuhito. / Molecular-dynamics studies on solid phase epitaxy of guest-free silicon clathrates. Materials Research Society Symposium - Proceedings. Vol. 691 2002. pp. 457-462
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