Investigation of tensile response and thermal conductivity of boron- nitride nanosheets using molecular dynamics simulations

B Mortazavi and Y Remond, PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 44, 1846-1852 (2012).

DOI: 10.1016/j.physe.2012.05.007

In this paper, we employed classical molecular dynamics simulations using the Tersoff potential for the evaluation of thermal conductivity and tensile response of single-layer boron-nitride sheets (SONS). By carrying out uniaxial tension simulations, the elastic moduli of SBNS structures are predicted to be close to those of boron-nitride nanotubes in a range between 0.8 and 0.85 TPa for different chirality directions. Performing non-equilibrium molecular dynamics simulations, the thermal conductivity of SBNS is predicted to be around 80 W/m-K, which is shown to be independent of chirality directions. (C) 2012 Elsevier B.V. All rights reserved.

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