Breaking of bonds in defected CNT on energy minimization

Currently, I am trying to equilibrate grain boundary defected Carbon nanotube using AIREBO potential. But On energy minimization my CNT is breaking from the middle. Can anyone help me on this to avoid bond breaking?

Hi @100mishra, welcome!

I moved your question to the LAMMPS category so hopefully it can get more attention since it was mistakenly in the Materials Project category.



Thank you sir.

Atoms go where the geometry and potential tell them to go.
So if the simulation does not produce the expected results this means that either:

  • your expectations are incorrect
  • your geometry (including box dimensions) are incorrect
  • your simulation settings are incorrect

It is impossible from the outside to tell, which of those apply.

Thank you @akohlmey . It was due to the simulation settings as the stresses on box were quiet high and after using box/relax command with energy minimization worked well for my problem.