concerning the SiC conversion mechanism are derived from results of both, first-principles and classical potential calculations.
Although classical potential MD calculations fail to directly simulate the precipitation of SiC, obtained results, on the one hand, reinforce previous findings of the first-principles investigations and, on the other hand, allow further conclusions on the SiC precipitation in Si.
Initially, quantum-mechanical investigations suggest agglomeration of \ci{} defects that form energetically favorable configurations by an effective stress compensation.
Low barriers of migration are found except for transitions into the ground-state configuration, which is composed of a strong C-C bond.
concerning the SiC conversion mechanism are derived from results of both, first-principles and classical potential calculations.
Although classical potential MD calculations fail to directly simulate the precipitation of SiC, obtained results, on the one hand, reinforce previous findings of the first-principles investigations and, on the other hand, allow further conclusions on the SiC precipitation in Si.
Initially, quantum-mechanical investigations suggest agglomeration of \ci{} defects that form energetically favorable configurations by an effective stress compensation.
Low barriers of migration are found except for transitions into the ground-state configuration, which is composed of a strong C-C bond.