Interlayer Interatomic potential for graphite

Dear all,

I was successful in simulating a single layer of graphene. Thanks you all for that. I’m trying to simulate a 5 layers of graphene at 300K. I read through a paper “Molecular Dynamics Simulation of Bombardment of Hydrogen Atoms on Graphite Surface” from the journal ‘Communication in Computational Physics’ vol.4 No.3, pp. 592-610 (2008).

My question is

  1. Is the interlayer intermolecular potential mentioned in the paper is available in the lammps distribution. If so, can you please mention it here.

  2. Is the L-J parameter in AIREBO potential is good enough for defining the interlayer interactions?

P.S: if i try using AIREBO potential above 2 layers of graphene, i end up with something like below.

pair_style airebo 3.0 1 0
pair_coeff * * CH.airebo C

Step Temp Press PotEng Volume Lx Ly Lz
1 300 -nan inf 786113.68 80.826 81.05 120
2 -nan -nan -nan 786113.68 80.826 81.05 120
3 -nan -nan -nan 786113.68 80.826 81.05 120

Thanks in advance,

Ramki

No one is likely to read a paper you cite and figure
out if/how LAMMPS could be used to do the simulation in it.
That’s your job.

You can ask a specific Q about LAMMPS on the mail list.

Steve

Dear all,

I was successful in simulating a single layer of graphene. Thanks you all
for that. I'm trying to simulate a 5 layers of graphene at 300K. I read
through a paper "Molecular Dynamics Simulation of Bombardment of Hydrogen
Atoms on Graphite Surface" from the journal 'Communication in Computational
Physics' vol.4 No.3, pp. 592-610 (2008).

My question is

1. Is the interlayer intermolecular potential mentioned in the paper is
available in the lammps distribution. If so, can you please mention it here.

2. Is the L-J parameter in AIREBO potential is good enough for defining the
interlayer interactions?

P.S: if i try using AIREBO potential above 2 layers of graphene, i end up
with something like below.

that is most likely not due to the potential but rather due to a bad
input geometry.

axel.