A molecular dynamics study of the nucleation, thermal stability and nanomechanics of carbon nanocones

Abstract

In this study, the nucleation mechanism of carbon nanocones is investigated using molecular dynamics (MD) simulations and structural analyses and is compared with that of carbon nanotubes. It is shown that the structural stability of carbon nanocones is sensitive to the cone apex angle. Specifically, an increase in the conical angle results in a moderate improvement in the structural stability of the nanocone as a result of a lower strain energy in the capped mantle. The simulation results also show that the melting temperature of the nanocone increases with increasing conical angle. Furthermore, it is observed that a metastable tube-like structure is formed in carbon nanocones with a lower conical angle at temperatures ranging from 2400 to 3600 K. Finally, the numerical simulations reveal that the mechanical properties of carbon nanocones under nanoindentation are strongly dependent on the conical angle. For carbon nanocones with a large conical angle, the high deformation-promoted reactivity and reversible mechanical response have been performed due to highly symmetrical networks.

A Scheme for the Growth of Graphene Sheets Embedded with Nanocones

“…Theoretical studies show that SWCNCs have good mechanical properties [1], a strong ability for electronic emission [2,3], heat flux rectification [4], and an electrical rectification effect [5]. Molecular dynamics (MD) simulations indicated that SWCNCs are stable even at 1500 K [6], and our previous work employing a statistical model showed that the cones can survive for 10 7 years at room temperature [7], which makes them potential candidates for future nanoscale devices. However, it remains a challenge to prepare SWCNCs without elaborately tailoring graphene sheets [7].…”

Axisymmetric free vibration of closed thin spherical nano-shell

“…These systems could be analysed using Molecular Dynamics [9][10][11][12]. Since the atomic and molecular approaches require a great computational effort, simplified models are useful for analysing the mechanical behavior of such devices.…”

“…From the pioneer work of Peddieson et al [29], this theory has been also used to solve problems involving nanostructures. Thus, the Eringen nonlocal theory of elasticity has been used to address the behavior of beams [30][31][32][33][34][35][36], beams under rotation [37][38][39][40], rods [41][42][43][44][45][46], plates [47][48][49], cylindrical shells [50][51][52], conical shells [53,11,12], rings [54,55] and particles [56], as well as carbon nanotubes (CNTS) [57][58][59][60][61][62][63][64].…”

Vibration and Elastic Buckling Analyses of Singlewalled Carbon Nanocones

“…Experimental measurements for prediction of the mechanical properties of CNCs are very difficult and costly. Thus, computational tools are widely used to characterize mechanical properties of CNCs [6,7,[14][15][16][17]28]. Kumar et al [6] investigated the Young's and shear modulus of CNCs employing second-generation reactive empirical bond-order potential.…”

“…Wei et al [7] examined the elastic and plastic properties of SWCNCs by using molecular dynamics (MD) simulations. Tsai and Fang [14] and Liew et al [15] analyzed the buckling behavior of CNCs by using MD simulations. Liao et al [16] investigated tensile and compressive behaviors of open-tip CNCs employing MD simulations.…”