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Piezoelectric effects in boron nitride nanotubes predicted by the atomistic finite element method and molecular mechanics

Research output: Contribution to journalArticle

Original languageEnglish
Article number355705
Issue number35
DateAccepted/In press - 1 Jun 2017
DatePublished (current) - 31 Jul 2017


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.

    Research areas

  • atomistic finite element, boron nitride nanotubes, molecular modeling

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