Structural evolution of SiC sheet in a graphene-based in-plane hybrid system upon heating using molecular dynamics simulation

HTT Nguyen, THIN SOLID FILMS, 739, 138992 (2021).

DOI: 10.1016/j.tsf.2021.138992

In-plane hybrid system containing graphene and silicon carbide (SiC) sheets (graphene-SiC-graphene) is studied via molecular dynamics simulation. The size of graphene sheets is 10,000 atoms/layer while the one of SiC sheet is 5700 atoms. The structural evolution of the SiC sheet in the graphene-SiC-graphene system is studied upon heating from 50 K to 3400 K via the Tersoff potentials. Some main results of the SiC sheet in the hybrid system are found, such as, the phase transition exhibits Devil's staircase type related to the SiC sheet from the fully inplane graphene-SiC-graphene hybrid system, the phase transition initiates at temperature of 1750 K, the melting criterion is calculated (gamma 3 = 0.033) to classify the solid-like and the liquid-like atoms, the liquid-like atoms have tendency to form clusters. The formation of the clusters of the free-standing SiC and the SiC nanoribbon is also calculated to have an entire view about the influence of interactions at the boundaries on the formation of the clusters of SiC sheet in the hybrid system. The atomic mechanism of the phase transition from crystalline to liquid states is studied based on the radial distribution functions, the coordination number, and the angular distributions.

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