Structural Phase Transition of Double-walled Silicon Carbide Nanotubes under Uniaxial Compression: a Molecular Dynamics Analysis

초록

In this study, uniaxial compression tests were conducted on double-walled silicon carbide nanotubes using molecular dynamics simulations. Four types of nanotubes with different chiralities were used in this study. The Tersoff potential was employed to reproduce the atomic interactions of each nanotube. The influence of the longitudinal length of the nanotubes on the buckling behavior and mechanical stability was analyzed. When the nanotubes buckled, a specific phenomenon occurred between the double walls of the nanotubes, where the inner and outer nanotube atoms of the buckled surface bonded to each other and underwent structural phase transitions. Particularly, the silicon carbide constituting the nanotubes transitioned from sp2 to sp3 bond. The structural phase transitions seemed to be due to the self-healing property, one of the properties of silicon carbide nanostructures. The potential energy of the atoms where the transition occurred was similar to that of silicon carbide in the form of a zinc blende. The strain energy curve and radial distribution function diagram were analyzed to verify that a structural phase transition occurred in the double-walled silicon carbide nanotubes.

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