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

Mat Tolladay; Dmitry Ivanov; Neil L. Allan; Fabrizio Scarpa

doi:10.1088/1361-6528/aa765b

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

Mat Tolladay^*, Dmitry Ivanov, Neil L. Allan, Fabrizio Scarpa

^*Corresponding author for this work

Research output: Contribution to journal › Article (Academic Journal) › peer-review

8 Citations (Scopus)

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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 language	English
Article number	355705
Journal	Nanotechnology
Volume	28
Issue number	35
Early online date	1 Jun 2017
DOIs	https://doi.org/10.1088/1361-6528/aa765b
Publication status	Published - 31 Jul 2017

Keywords

atomistic finite element
boron nitride nanotubes
molecular modeling

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10.1088/1361-6528/aa765bLicence: CC BY

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Piezoelectric effects in boron nitride nanotubes predicted by atomistic finite element method and molecular mechanics
Allan, N. L. (Creator), Tolladay, M. (Creator), Ivanov, D. (Creator) & Scarpa, F. (Creator), University of Bristol, 23 Jun 2017
DOI: 10.5523/bris.5gwmd3obsuzr2ghlnp5f60fk9, http://data.bris.ac.uk/data/dataset/5gwmd3obsuzr2ghlnp5f60fk9
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Professor Fabrizio Scarpa
- F.Scarpabristol.acuk
- Department of Aerospace Engineering - Professor of Smart Materials & Structures
- Cabot Institute for the Environment
- The Bristol Centre for Nanoscience and Quantum Information
- Composites University Technology Centre (UTC)
- Bristol Composites Institute (ACCIS)
Person: Academic , Member

Cite this

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title = "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.",

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AU - Tolladay, Mat

AU - Ivanov, Dmitry

AU - Allan, Neil L.

AU - Scarpa, Fabrizio

PY - 2017/7/31

Y1 - 2017/7/31

N2 - 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.

AB - 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.

KW - atomistic finite element

KW - boron nitride nanotubes

KW - molecular modeling

U2 - 10.1088/1361-6528/aa765b

DO - 10.1088/1361-6528/aa765b

M3 - Article (Academic Journal)

C2 - 28569667

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JO - Nanotechnology

JF - Nanotechnology

SN - 0957-4484

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M1 - 355705

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

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

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Professor Fabrizio Scarpa

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