The precipitation process of silicon carbide in heavily carbon doped silicon was not yet fully understood. High-resolution transmission electron microscopy observations suggested that in a first step carbon atoms form C-Si dumb-bells on normal Si lattice sites which agglomerate into large clusters. In a second step, when the cluster size reaches a radius of a few nm, the high interfacial energy due to the SiC/Si lattice misfit of almost 20% was overcome and the precipitation occurs. By simulation, details of the precipitation process could be obtained on the atomic level. A recently proposed parametrization of a Tersoff-like bond order potential was used to model the system appropriately. Preliminary results gained by molecular dynamics simulations using this potential were presented.

Molecular Dynamics Simulation of Defect Formation and Precipitation in Heavily Carbon Doped Silicon. F.Zirkelbach, J.K.N.Lindner, K.Nordlund, B.Stritzker: Materials Science and Engineering B, 2009, 159-160, 149-52