Molecular Dynamics Study on Ductile Behavior of SiC during Nanoindentation

Abstract

In order to clarify the plastic deformation mechanism of silicon carbide in cubic phase (3C-SiC), molecular dynamics (MD) simulations are performed on the nanoindentation using a spherical indenter. Transition from elastic deformation to plastic deformation has been confirmed by the phenomenon called pop-in in the load-displacement curves during nanoindentation. Dislocations on {1 1 1} slip planes are found during indentation. In order to analyze internal defects, common neighbor analysis (CNA) is slightly modified so that it is suitable for the analysis of slips of zinc-blend structure. In our method, the CNA is applied separately to sub-lattice of Si or C in the same SiC. By this method, structural changes are confirmed in a region with the shape of square pyramid when the pop-in behavior occurs. By measuring the atomic distances along the region of misalignment, it was confirmed that there is certainly atomic sliding by crystalline slip. Furthermore, it is found that, with increase of loading, dislocation loops spread along {1 1 1} slip planes.

Keywords

• molecular dynamics
• silicon carbide
• nanoindentation
• plastic deformation