Tensile and Compressive Behaviours of a Boron Nitride Nanotube: Temperature Effects

Abstract:

Temperature effects on tensile and compressive behaviours of an (8,8) boron nitride nanotube (BNNT) were investigated via the molecular dynamics (MD) simulations with the Tersoff potential parameters determined by fitting the MD simulations results to those obtained from the density functional theory calculations. The force-matching method was employed in the fitting process. It was noticed that the failure strain of the BNNT decreases from 33.9% at temperature of 50 K to 26.7% at temperature of 300 K and the critical buckling strain degrades from 5.46% to 3.98%. No obvious yielding occurs before the tensile failure of the BNNTs. A chain-like tensile failure mode was observed prior to complete breaking of the BNNT. In addition, when the BNNT was loaded beyond the critical buckling strain it behaves in a symmetrical buckling mode with a flat cross section near the middle of the BNNT.

• Periodical: Materials Science Forum (Volume 700)
• Pages: 125-128
• DOI: https://doi.org/10.4028/www.scientific.net/MSF.700.125
• Online since: September 2011
• Authors: Ming Liang Liao, Ting Wei Lian, Shin Pon Ju
• Keywords: Buckling Strains, Failure Strains, Molecular Dynamic Simulation, Potential Parameters

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[9] D.C. Rapaport: The Art of Molecular Dynamics Simulations (Cambridge University Press, Cambridge 2004). Table 1 The potential parameters for B-N interactions of the present fitting and the bulk BN materials [4]. Parameters A (eV) B (eV) λ1 (Å-1) λ2 (Å-1) β n c d h Bulk 4460.8 3612.4 2.9984 2.7842 1.1134E-5 0.36415 1092.93 12.38 -0.5413 Present 4570.8 3732.3 2.9904 2.7762 1.1134E-5 0.351653 1093.28 14.82 -0.6815 (a) (b) (c) (d) Fig. 1 Potential energy calculated from the DFT, present fitting parameters, and parameters for bulk BN materials. (a) (b) Fig. 2 Average strain energy and axial stress of the BNT under axial tensile strains at various temperatures. (a) (b) Fig. 3 Average strain energy and axial stress of the BNT under axial compressive strains at various temperatures. Strain= 0 Strain= 0 Strain= 26.7% Strain= 3.98% Strain= 27.4% Strain= 4.02% (a) (b) Fig. 4 Deformation morphology of the BNT at T= 300 K under (a) axial tensile strains and (b) axial compressive strains.