Formation of sp(3) bonding in nanoindented carbon nanotubes and graphite

Abstract

Nanoindentation-induced interlayer bond switching and phase transformation in carbon nanotubes (CNTs) and graphite are simulated by molecular dynamics. Both graphite and CNTs experience a soft-to-hard phase transformation at room temperature at compressive stresses of 12 and 16 GPa, respectively. Further penetration leads to the formation of interlayer sp(3) bonds, which are reversible upon unloading if the compressive stress is under about 70 GPa, beyond which permanent interlayer sp(3) bonds form. During nanoindentation, the maximum nanohardness of graphite can reach 109 GPa, and CNTs 120 GPa, which is comparable to that of diamond.