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
Student Industrial Engineering