  This work proposes a new efficient approach for calculating the bending
stiffness of two-dimensional materials using simple atomistic tests on small
periodic unit cells. The tests are designed such that bending deformations are
dominating and membrane deformations are minimized. Atomistic ab-initio
simulations then allow for the efficient computation of bending energies.
Density functional theory is used for this. Atomistic bending energies are then
compared to classical models from structural mechanics. Two different models
are considered for this -- one based on beam theory and one based on rigid
linkage theory -- and their results are compared with each other. Four
different materials with 2D hexagonal (honeycomb) structure are chosen as a
case study: graphene, hexagonal boron nitride, silicene, and blue phosphorene.
The calculated bending stiffnesses converge with increasing unit cell size,
such that small unit cells already provide accurate results that are in good
agreement with the literature. Using the same atomistic tests, it is shown that
the bending stiffness of graphene can still be considered constant at
moderately large deformations. Apart from being efficient and accurate, the
proposed approach allows for various extensions.
