Please use this identifier to cite or link to this item: http://hdl.handle.net/10397/55188
Title: Computer simulation of the fracture of carbon nanotubes in a hydrogen environment
Authors: Zhou, LG
Shi, SQ 
Issue Date: 2002
Publisher: Taylor & Francis
Source: Philosophical magazine. A, Physics of condensed matter, defects and mechanical properties, 2002, v. 82, no. 17-18, p. 3201-3209 How to cite?
Journal: Philosophical magazine. A, Physics of condensed matter, defects and mechanical properties 
Abstract: Molecular dynamics simulations have been performed to study the mechanical properties of armchair-type single-walled and multiple-walled carbon nanotubes under tensile loading with and without hydrogen storage. Advanced bond order potentials were used in the simulations. Hydrogen molecules stored inside or outside nanotubes reduced the fracture strength of nanotubes. During the deformation, some C[sbnd]C bonds were broken and reconstructed. If hydrogen molecules were around, hydrogen atoms would compete with the carbon atoms, to form the H[sbnd]C bonds, which reduces the mechanical strength of nanotubes. Such detrimental effect of hydrogen is enhanced if the curvature of the tubes is increased, or if hydrogen is stored in a multiple-walled carbon nanotube.
URI: http://hdl.handle.net/10397/55188
ISSN: 0141-8610
EISSN: 1460-6992
DOI: 10.1080/01418610208240433
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