Abstract
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.
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