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We calculate the tensile and shear moduli of a series of boron nitride nanotubes and their piezoelectric response to applied loads. We compare in detail results from a simple molecular mechanics (MM) potential, the universal force field, with those from the atomistic finite element method (AFEM) using both Euler-Bernoulli and Timoshenko beam formulations. The MM energy minimisations are much more successful than those using the AFEM, and we analyse the failure of the latter approach both qualitatively and quantitatively.

Original languageEnglish
Article number355705
Issue number35
Early online date1 Jun 2017
Publication statusPublished - 31 Jul 2017


  • atomistic finite element
  • boron nitride nanotubes
  • molecular modeling


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