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Allan, Neil L.
University of Bristol
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (6/6 displayed)
- 2019Ab initio study of negative electron affinity from light metals on the oxygen-terminated diamond (1 1 1) surfacecitations
- 2017Piezoelectric effects in boron nitride nanotubes predicted by the atomistic finite element method and molecular mechanicscitations
- 2015Light Metals on Oxygen-Terminated Diamond (100)citations
- 2013Simulation studies of the phase stability of the Sr n+1 Ti n O 3n+1 Ruddlesden-Popper phasescitations
- 2013Simulation studies of the phase stability of the Srn+1Ti nO3n+1 Ruddlesden-Popper phasescitations
- 2010Simulations of CVD diamond film growth using a simplified Monte Carlo model
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article
Piezoelectric effects in boron nitride nanotubes predicted by the atomistic finite element method and molecular mechanics
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.