Antonino Favata's blog

In the attached paper, we have shown that concomitant bending and stretching, whatever their value, concur to make bending stiffness decrease; moreover, concomitant bending and stretching make the stretching stiffness (or the Young modulus) increase until the applied forces reach a threshold value, then they make it decrease. Said differently, graphene is softer to bend when stretched and bent and harder to stretch when bent and moderately stretched.

In the attached paper, recently appeared on Computer Physics Communications, we have proposed an analytical benchmark and a simple consistent Mathematica program for graphene and carbon nanotubes, that may serve to test any molecular dynamics code implemented with REBO potentials. By exploiting the benchmark, we checked results produced by LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator) when adopting the second generation Brenner potential, we made evident that this code in its current implementation produces results which are offset from those of the benchmark by a significant amount, and provided evidence of the reason.

In the attached paper we have shown that graphene and carbon nanotubes are in a self-stress state in their natural equilibrium state, that is, the state prior to the application of external loads. We have identified different sources of self-stresses and accurately evaluated them; we have shown that they are by no means negligible with respect to load-related nanostresses.