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International Journal of Mechanics and Materials in Design

Erschienen in:

01.03.2015

Prediction of Young’s modulus of hexagonal monolayer sheets based on molecular mechanics

verfasst von: Minh-Quy Le

Erschienen in: International Journal of Mechanics and Materials in Design | Ausgabe 1/2015

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Abstract

The present work investigates Young’s modulus of hexagonal monolayer sheets based on molecular mechanics. A repeating unit cell of the sheet has been chosen. Harmonic force field is adopted to model atomic interactions. The total energy of the unit cell is established as a function of the force constants and atomic displacements. A closed-form expression is formulated for Young’s modulus of the sheet by minimizing the total energy of the unit cell under uniaxial tension in equilibrium state. Molecular dynamics simulations were also carried out to consider Young’s modulus of graphene, boron nitride, silicon carbide, aluminum nitride, and boron antimonide monolayer sheets. The accuracy of the proposed formula is verified and discussed with results obtained by molecular dynamics simulations and available data in the literature for these 5 sheets.

Vorheriger Artikel An integrated computational approach for determining the elastic properties of boron nitride nanotubes

Nächster Artikel Active control of strain in a composite plate using shape memory alloy actuators

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Titel: Prediction of Young’s modulus of hexagonal monolayer sheets based on molecular mechanics
verfasst von: Minh-Quy Le
Publikationsdatum: 01.03.2015
Verlag: Springer Netherlands
Erschienen in: International Journal of Mechanics and Materials in Design / Ausgabe 1/2015
Print ISSN: 1569-1713
Elektronische ISSN: 1573-8841
DOI: https://doi.org/10.1007/s10999-014-9271-0

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