Question regarding the Airebo Potential for graphene

Hello everyone,

I am trying to simulate uniaxial tensile tests for pristine graphene monolayer using the modified Airebo potential (CH.airebo.mod) which uses a rcmin_CC of 1.92 and rcmax_CC of 2.0.

I am unsure whether to use a cut_off minima (sigma scale factor) of 3.0 or 1.92 in the lammps input file.

Should I use pair_style airebo 3.0 0 0 or pair_style airebo 1.92 0 0

Thanks for your guidance.

Santanu Das
Kolkata, India

you should look up the actual meaning of the rcmin_CC and rcmax_CC and sigma scaling factor parameters in the publication(s) that describe the derivation of the AIREBO potential and then you should be able to answer the question yourself (or find out whether your question makes sense in the first place. i have not read the AIREBO publication, but from what i know about the potential, your question is relating apples to oranges).