TY - JOUR
T1 - MD Simulation of Structural and Mechanical Transformation of Single-Walled Carbon Nanotubes Under Pressure
JO - Communications in Computational Physics
VL - 3
SP - 451
EP - 465
PY - 2007
DA - 2007/02
SN - 2
DO - http://doi.org/
UR - https://global-sci.org/intro/article_detail/cicp/7912.html
KW - Carbon nanotube, high-pressure solid-state phase transformation, MD simulation.
AB - <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>