Thermal expansion of carbon structures

  • Schelling K
  • Keblinski P
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Using an empirical bond-order potential, mol. dynamics (MD) simulations, and lattice dynamics calcns., 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 temp. in all structures, the thermal expansion coeff. varies greatly in a manner consistent with expt. An anal. of the mode-dependent Grueneisen parameters provides a detailed picture of how structure influences the competition between various vibrational modes assocd. with neg. and pos. Grueneisen parameters in detg. the overall thermal expansion coeff. [on SciFinder(R)]

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  • K. Schelling

  • P. Keblinski

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