[lammps-users] AIREBO bond breaking


When I apply a considerable amount of force on a carbon structure (say CNT), the bonds break.
How this bond breaking is made possible with AIREBO potential?
I want to know the mechanism that goes behind bond breaking.
Also which part of ‘LAMMPS source files’ contains the logic (code) for bond breaking?
Please help.


In AIREBO, like all bond-order potentials, bonds form and break,
depending on the local geometry of clusters of atoms. What is
a “bond” changes over time naturally in such a potential.


Dear Puoorava,
In AIREBO potential, the C-C interactions are not defined by bond_style. So essentially there is no bond information associated with neighboring carbon atoms. They are defined by pair_style (like Vdwl interactions) in lammps, which does not require bond information to be incorporated in data file. The potential form of AIREBO itself is written in such a way that is minimum of C-C neighboring interactions occurs around its bond-length and orientation of the other carbon atoms.
Hope this helps.