Carbon Cobalt potential

LAMMPS LAMMPS Mailing List Mirror
1

Dear Steve and Axel(and other LAMMPS users),

I am working on a LAMMPS model for simulating carbon deposition on a magnetic layer substrate with Cobalt. The article Bond-order potential for transition metal carbide cluster for the growth simulation of a single-walled carbon nanotube (2006) gives certain parameters for it but I am unsure how to use it for my model, so I used a Lennard-Jones potential.

pair_style hybrid/overlay eam/alloy rebo lj/cut 5.0
pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co NULL NULL
pair_coeff * * rebo CH.airebo NULL C H
pair_coeff 1 2 lj/cut 0.284 2.4
pair_coeff 1 3 lj/cut 0.284 2.4

the coefficients are random pickend and I would like to know if there are better ways to estimate them. I have been looking for a database but havent found any so far.

Thanks in advance

Bas Ammerlaan
Student Industrial Engineering
RUG University
Groningen

2

As you realize, you’re not really asking a LAMMPS
Q. I suggest you look in the literature for a simpler
model of your system (if you cannot implement the
more complicated one you found) and see if you
can reproduce those results, before you try to
derive your own parameters for a potential. Either
paper may give you ideas for how to pick the parameters
for a simpler model.

Steve