Abstract

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
JournalNanotechnology
Volume28
Issue number35
Early online date1 Jun 2017
DOIs
Publication statusPublished - 31 Jul 2017

Keywords

  • atomistic finite element
  • boron nitride nanotubes
  • molecular modeling

Fingerprint Dive into the research topics of 'Piezoelectric effects in boron nitride nanotubes predicted by the atomistic finite element method and molecular mechanics'. Together they form a unique fingerprint.

  • Cite this