Tensile Deformation of Tubular Structures of Nitride-based Nanotubes: Brittle and Weak Behavior

Yeau-Ren  Jeng; Ping-Chi  Tsai; Te-Hua Fang

doi:10.6180/jase.2005.8.3.02

Tensile Deformation of Tubular Structures of Nitride-based Nanotubes: Brittle and Weak Behavior

Yeau-Ren Jeng This email address is being protected from spambots. You need JavaScript enabled to view it.¹, Ping-Chi Tsai¹ and Te-Hua Fang²

¹Department of Mechanical Engineering, National Chung Cheng University Chia-Yi, Taiwan 621, R.O.C.
²Institute of Electro-Optical and Materials Science, National Formosa University Yunlin, Taiwan 632, R.O.C.

Received: April 17, 2005
Accepted: August 2, 2005
Publication Date: September 1, 2005

Download Citation: ||https://doi.org/10.6180/jase.2005.8.3.02

ABSTRACT

This study adopts classical molecular dynamics (MD) simulation with the realistic Tersoff many-body potential model to investigate the mechanical properties of gallium nitride (GaN) nanotubes. The investigation focuses primarily on the mechanical properties of (n, 0) and (n, n) GaN nanotubes since these particular nanotubes represent two extreme cases. The present results indicate that under small strain conditions, the mechanical properties such as Young’s modulus are insensitive to the wrapping angle. Conversely, the wrapping angle has a significant influence upon these mechanical properties under large strain conditions. It is demonstrated that (9, 0) GaN nanotubes are far less resistant to bond rotation. Under large tensile strain conditions, due to the unfavorable bond orientations induced by Stone-Wales (S-W) transformation, the bonds in (n, 0) GaN tubes quickly degenerate.

Keywords: Gallium Nitride Nanotube, Stone-Wales Bond Rotation

REFERENCES

[1] Iijima, S., “Helical Microtubules of Graphitic Carbon,” Nature, Vol. 354, pp. 5657 (1991).
[2] Goldberger, J., He, R., Zhang, Y., Lee, S., Yan, H., Choi, H.-J. and Yang, P., “Single-crystal Gallium Nitride Nanotubes,” Nature, Vol. 422, pp. 599602 (2003).
[3] Lee, S. M., Lee, Y. H., Hwang, Y. G., Elsner, J. and Porezag, D., Frauenheim, T., “Stability and Electronic Structure of GaN Nanotubes from Density-Functional Calculations,” Phys. Rev. B, Vol. 60, pp. 77887791 (1999).
[4] Tersoff, J., “New Empirical Model for the Structural Properties of Silicon,” Phys. Rev. Lett., Vol. 56, pp. 632635 (1986).
[5] Tersoff, J., “New Empirical Approach for the Structure and Energy of Covalent Systems,” Phys. Rev. B, Vol. 37, pp. 69917000 (1988).
[6] Tersoff, J., “Modeling Solid-State Chemistry: Interatomic Potentials for Multicomponent Systems,” Phys. Rev. B, Vol. 39, pp. 55665568 (1989).
[7] Benkabou, F., Certier, M. and Aourag, H., “Elastic Properties of Zinc-Blende GaN, AIN and InN from Molecular Dynamics,” Mol. Sim., Vol. 29, pp. 201209 (2003).
[8] Schoening, M. and Poghossian, A., “Recent Advances in Biologically Sensitive Field-Effect Transistors (BioFETs),” Analyst, Vol. 127, pp. 11371151 (2002).
[9] Ozaki, T., Iwasa, Y. and Mitani, T., “Stiffness of Single-Walled Carbon Nanotubes Under Large Strain,” Phys. Rev. Lett., Vol. 84, pp. 17121715 (2000).
[10] Yakobson, B. I., “Nanomechanics of Carbon Tubes: Instabilities beyond Linear Response,” Phys. Rev. Lett., Vol. 76, pp. 25112514 (1996). [11] Lu, J. P., “Elastic Properties of Carbon Nanotubes and Nanoropes,” Phys. Rev. Lett., Vol. 79, pp. 1297 (1997).
[12] Stone, A. J. and Wales, D. J., “Theoretical Studies of Icosahedral C60 and Some Related Species,” Chem. Phys. Lett., Vol. 128, pp. 501503 (1986).
[13] Buongiorno Nardelli, M., Yakobson, B. I., and Bernholc, J., “Brittle and Ductile Behavior in Carbon Nanotubes,” Phys. Rev. Lett., Vol. 81, pp. 4656 (1998).
[14] Yakobson, B. I., “Mechanical Relaxationand “Intramolecular Plasticity” in Carbon Nanotubes,” Appl. Phys. Lett., Vol. 72, pp. 918920 (1998).