(no subject)

Dear all,

I’m a newbie to the MD simulation. I see someone using LAMMPS to simulate wetting of liquid iron in carbon nanotubes and on graphene sheets. http://iopscience.iop.org/0256-307X/28/3/036102

I wonder if LAMMPS can simulate the process of liquid iron (about 1700K) diffusing and eroding the graphite (refractory)? Are there any suitable potential to describe the Fe-Fe interaction, Fe-C interaction and C-C interaction at about 1700K? If not, how to get these potentials? Looking forward and thanks for your kindly reply!

I know that Fe can be modeled with Morse potentials (pair_style morse).

There are probably parameterizations for C in Fe as well.

Not a great potential, but a starting point.