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

MQ Le, INTERNATIONAL JOURNAL OF MECHANICS AND MATERIALS IN DESIGN, 11, 15-24 (2015).

DOI: 10.1007/s10999-014-9271-0

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.

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