2018 Volume 74 Issue 1 Pages 51-62
The purpose of this study is reproduction of cross-sectional buckling behavior in carbon nanotubes (CNTs) under hydrostatic pressure by molecular dynamics (MD) simulations. One of the characteristics of CNTs is that the physical properties change due to the change in the cross-sectional shape under high pressure. Therefore, it is necessary to assess the cross-sectional deformation behavior under high pressure, in order to apply excellent material properties of CNTs to products. In earlier work, we carried out simulations based on the thin cylindrical shell theory to predict buckling behavior in cross sections such as critical pressure and buckling mode. In this study, we analyzed the cross-sectional deformation behavior of CNTs by MD simulations, which can follow more precise behavior, and compared it with cylindrical shell theory. This study reveals that the critical pressure of MD simulations agrees well with results of thin shell theory in single-walled carbon nanotubes. In addition, we confirmed that the thin shell theory is effective as a method to quantitatively evaluate critical pressure in the CNT when the diameter of the inner-most layer is somewhat large.
