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Published on: October 12, 2019
Piezoelectric effects in boron nitride nanotubes predicted by the atomistic finite element method and molecular
Mat Tolladay1, Dmitry Ivanov, Neil L Allan
1Advanced Composites Centre for Innovation and Science (ACCIS), University of Bristol, Queen's Building, University Walk, Bristol, BS8 1TR, United Kingdom.
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.
