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

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) usi...

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Bibliographic Details
Published in:Nanotechnology 2017-09, Vol.28 (35), p.355705-355705
Main Authors: Tolladay, Mat, Ivanov, Dmitry, Allan, Neil L, Scarpa, Fabrizio
Format: Article
Language:English
Subjects:
atomistic finite element
boron nitride nanotubes
molecular modelling
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Summary: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.
ISSN:0957-4484
1361-6528
DOI:10.1088/1361-6528/aa765b