Structural transition of single-walled carbon nanotube (6,6) bundles under lateral shocks

YM Li and B Zhang, DIAMOND AND RELATED MATERIALS, 140, 110476 (2023).

DOI: 10.1016/j.diamond.2023.110476

Dynamic response of single-walled carbon nanotube (SWCNT) (6,6) bundles under planar shock are investigated using molecular dynamics (MD) simulations. The Hugoniot data indicate that the shock velocity (up) in the range of 0-12 km/s can generate a wide range of shock waves (0-24 km/s), and high pressure up 0-500 GPa. The SWCNT bundles undergo a radial deformation at-5 GPa (up=1 km/s). As pressure reaches-38 GPa (up=3 km/ s), the bundles are activated and transform into a diamond- graphite structure, and a diamond-like mixture at-90 GPa (up=5 km/s) is formed, which is partly reversible upon release to atmospheric pressure. Finally, it completely liquefied into an amorphous carbon structure at pressure over 150 GPa (up=6 km/s). Meanwhile, the density functional theory calculations show that structural transition processes of SWCNT (6,6) bundles under lateral compression agree well with the MD simulations. This study provides atomistic insights into the structural transition of SWCNT bundles under shock compressions.

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