Using an empirical bond-order potential, molecular dynamics (MD) simulations, and lattice dynamics calculations, we study the thermal expansion of diamond, graphite and single-walled carbon nanotubes. MD simulations demonstrate that, while the C-C bond length increases at a similar rate with increasing temperature in all structures, the thermal expansion coefficient varies greatly in a manner consistent with experiment. An analysis of the mode-dependent Gruneisen parameters provides a detailed picture of how structure influences the competition between various vibrational modes associated with negative and positive Gruneisen parameters in determining the overall thermal expansion coefficient.
Mendeley saves you time finding and organizing research
There are no full text links
Choose a citation style from the tabs below