Application of Empirical Si–O–C Potential to Simulate Amorphous Atomic Structures and Transition Layers by the Bond Switching Method

详细

The parameters of REBO2 empirical potential for the Si–O–C system are presented. The results of the calculations using this potential agree well with the experimental values of the lengths and angles of unit cells, bond energy, and surface energy for Si, SiO₂, and SiC. The algorithm of bond switching in a multicomponent system has been developed and tested. A method is proposed to simulate the structure of the transition layer between crystalline Si and amorphous SiO₂, as well as between crystalline SiC and amorphous SiO₂.