MD Simulation of Structural and Mechanical Transformation of Single-Walled Carbon Nanotubes Under Pressure
Year: 2007
Communications in Computational Physics, Vol. 2 (2007), Iss. 3 : pp. 451–465
Abstract
We investigate the structural and mechanical properties of single-walled carbon nanotubes (SWNTs) under hydrostatic pressure, using constant-pressure molecular dynamics (MD) simulations. We observed that all the SWNTs, independent of their size and chirality, behave like a classical elastic ring exhibiting a buckling transition transforming their cross-sectional shape from a circle to an ellipse. The simulated critical transition pressure agrees well with the prediction from continuum mechanics theory, even for the smallest SWNT with a radius of 0.4nm. Accompanying the buckling shape transition, there is a mechanical hardness transition, upon which the radial moduli of the SWNTs decrease by two orders of magnitude. Further increase of pressure will eventually lead to a second transition from an elliptical to a peanut shape. The ratio of the second shape transition pressure over the first one is found to be very close to a constant of ∼1.2, independent of the tube size and chirality.
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Journal Article Details
Publisher Name: Global Science Press
Language: English
DOI: https://doi.org/2007-CiCP-7912
Communications in Computational Physics, Vol. 2 (2007), Iss. 3 : pp. 451–465
Published online: 2007-01
AMS Subject Headings: Global Science Press
Copyright: COPYRIGHT: © Global Science Press
Pages: 15
Keywords: Carbon nanotube high-pressure solid-state phase transformation MD simulation.