@Article{CiCP-2-3,
author = {},
title = {MD Simulation of Structural and Mechanical Transformation of Single-Walled Carbon Nanotubes Under Pressure},
journal = {Communications in Computational Physics},
year = {2007},
volume = {2},
number = {3},
pages = {451--465},
abstract = {<p style="text-align: justify;">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.</p>},
issn = {1991-7120},
doi = {https://doi.org/2007-CiCP-7912},
url = {https://global-sci.com/article/81323/md-simulation-of-structural-and-mechanical-transformation-of-single-walled-carbon-nanotubes-under-pressure}
}