graphen, Lennard-Jones, Poland

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1

Dears,

I am already too deep into attempt of finding a proper interlayer potential for graphenites, to give up.

It is clear that "classical" 12-6 Lennard-Jones can not reproduce well enough graphen/graphite properties.

However, I am convinced that a modified version could.

Hence, the following quick questions and asking for advise.

1. I would not rather risk myself modifying the code to change potential to let say m-n instead of 12-6. Though, if someone here was able to advise me on that, perhaps I would. In fact, should not be such a feature be available in LAMMPS that one could use an arbitrary m-n potential in LAMMPS?

2. Is there perhaps a way to use an arbitrary potential in LAMMPS? A sort of EAM? How to approach the problem? How to do this? Just simple first steps, please?

And, btw:

Are here on this list LAMMPS users from Poland? I would be pleased to get in contact. Perhaps in the future it could be useful for us.

Thanks!

zb.

2

AIREBO is one of the best potentials for graphite and graphene – have you looked into that?

To use an arbitrary potential in LAMMPS you can use pair_style table to tabulate any potential. Look at pair_style table doc page first.

Thanks,
Ray

3

This just came up yesterday. Solutions are pair_style mie/cut and pair_style table.