@Article{CiCP-2-451, 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 = {

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.

}, issn = {1991-7120}, doi = {https://doi.org/}, url = {http://global-sci.org/intro/article_detail/cicp/7912.html} }