Jpn. J. Appl. Phys. 52 (2013) 01AL04 (7 pages)  |Previous Article| |Next Article|  |Table of Contents|
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Formation and Classification of Amorphous Carbon by Molecular Dynamics Simulation

Atsushi M. Ito1, Arimichi Takayama1, Seiki Saito2, and Hiroaki Nakamura1,2

1Department of Helical Plasma Research, National Institute for Fusion Science, Toki, Gifu 509-5292, Japan
2Department of Energy Engineering and Science, Nagoya University, Nagoya 464-8602, Japan

(Received May 14, 2012; accepted August 18, 2012; published online January 21, 2013)

By using molecular dynamics simulation, the formation mechanisms of amorphous carbon in a particular sp3-rich structure were researched. The problem that reactive empirical bond order potential cannot represent amorphous carbon properly was resolved in the transition process from graphite to diamond by a high pressure and the deposition of amorphous carbon thin films. Moreover, a new potential model, which is based on the electron distribution simplified as a point charge, was developed by using the downfolding method. As a result, the molecular dynamics simulation with the new potential could demonstrate the transition from graphite to diamond at the pressure of 15 GPa, which agrees with an experimental report and the deposition of sp3-rich amorphous carbon.

URL: http://jjap.jsap.jp/link?JJAP/52/01AL04/
DOI: 10.7567/JJAP.52.01AL04


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