An atomistic-based finite deformation membrane for single layer crystalline films

Abstract

A general methodology to develop hyper-elastic membrane models applicable to crystalline films one-atom thick is presented. In this method, an extension of the Born rule based on the exponential map is proposed. The exponential map accounts for the fact that the lattice vectors of the crystal lie along the chords of the curved membrane, and consequently a tangent map like the standard Born rule is inadequate. In order to obtain practical methods, the exponential map is locally approximated. The effectiveness of our approach is demonstrated by numerical studies of carbon nanotubes. Deformed configurations as well as equilibrium energies of atomistic simulations are compared with those provided by the continuum membrane resulting from this method discretized by finite elements.