The effects of boron doping and boron grafts on the mechanical properties of single-walled carbon nanotubes

• Published in: Journal of physics. D, Applied physics Applied physics, 2009-11, Vol.42 (22), p.225402-225402 (6)
• Main Authors: Song, Hai-Yang, Zha, Xin-Wei
• Format: Article
• Language: English
• Subjects: Condensed matter: structure, mechanical and thermal properties; Exact sciences and technology; Mechanical and acoustical properties of condensed matter; Mechanical properties of nanoscale materials; Physics
• ISSN: 0022-3727; 1361-6463
• DOI: 10.1088/0022-3727/42/22/225402

The effects of boron doping and boron grafts on the mechanical behaviour of armchair (6, 6) and zigzag (1,0) single-walled carbon nanotubes (SWCNTs) under axial loading are investigated using the molecular dynamics (MD) simulation method. The results show that Young's moduli, the tension strength, the buckling loads and the buckling strains of SWCNTs decrease after functionalization. The influences of the distribution density of functionalization on Young's moduli of SWCNTs are also systematically studied. The results show that Young's moduli of SWCNTs gradually decrease with the increase in the distribution density. For three types of distribution density, i.e. 6.25%, 12.5% and 25.0%, the decreased magnitudes of Young's moduli of armchair (6, 6) SWCNT for boron doping (respectively boron grafts) are 10.4%, 16.9% and 31.2% (respectively 5.5%, 7.9% and 14.1%). The results further indicate that the degree of degradation of Young's moduli of SWCNT is more sensitive to boron doping than to boron grafts under the condition of the same distribution density. The general conclusions derived from this work may be of importance in devising high-performance Mg matrix composite materials.