Dear Dev,
Previously I am studying carbon nanostructures on silicon substrate using TEA/Tersoff potential. But I found it lack of long range interaction. I also found that there are some papers regarding Si-C interaction on Brenner formalism, I want to try to translate it into LAMMPS but it seems have few parameters different with Tersoff and I not sure how to modify CH.airebo file for my Si-C system. Any help will be welcomed.
Regards
Min
Hi Min,
The only long range you will get from switching from Tersoff to AIREBO
is the LJ, which is typically cut offed at 2*sigma (which will be very
weak at such distance). I doubt this additional LJ will make a big
difference.
Potential parameters for REBO will be different from that for AIREBO.
If there are no parameters for the switching function used in AIREBO,
you are essentially using the short range REBO potential. Also, given
the potential file data structure of AIREBO, it is not trivial to
import parameters - especially the spline coefficients, values and
their derivatives for the coordination term.
Ray