The team offers an alternative analytical molecular mechanics approach for hexagonal BN sheets based on a unified method, which determines an equivalent set of mechanical properties describing the BN bonds. This approach is an extension of the atomistic-continuum method developed for pristine, hydrogenated and bilayer graphene, and the thermomechanical properties of carbon nanotubes.

Using the method, the group shows that it is possible to describe in an analytical and compact form the in-plane mechanical properties of B-N sheets (Young's and shear modulus, as well as Poisson's ratio) using only one angular stiffness and stretching coefficient, both depending analytically from the force models used (DREIDING and UFF) and the equivalent mechanical behaviour of the BN bonds.

The scientists reveal that the proposed analytical approach not only compares well with existing ab initio and MM approaches in the open literature, but also provides an insight into the various deformation mechanisms that rule the in-plane elasticity of BN sheets and their differences from planar carbon-based nanostructures.

Additional information is available in the journal Nanotechnology.