Predicting structural properties of amorphous silicon carbonitride by atomistic simulation

Abstract

Silicon carbonitride (SiCN) has superior mechanical properties at high temperature, but its structural properties in molecular scale are not clear. In this study, atomistic simulations were applied to study the molecular structure of amorphous SiCN. The atomistic structures obtained by large-scale molecular dynamics simulations agree with current experimental results, and moreover, provide more details on molecular structure. The Si-C bonds generally keep stable proportion for all the three cases, which means the additional carbon tends to form free carbon network rather than Si-C bonds. Si-CN3 is dominant inSi-C/N tetrahedron, and as expected the increase of C content in SiCN tends to form more Si-C2N2 and Si-C3N tetrahedra.