Force Field

LAMMPS LAMMPS Mailing List Mirror
1

I have looked through the literature quite a bit for a force field for Fe-Cr-Nitrogen

Does anyone know if one exists? I realize this is not specifically a LAMMPS question, but I am curious if anyone who checks this list knows of any type of FF that models this type of a system.

Thanks,

Ben

2

It appears there is none. Depending on what the purpose is, two choices would be to modify an existing ReaxFF description for Fe/Cr/O/S or use EAM description for Fe/Cr alloy and hybrid it with N via LJ.

Ray

3

Here is a MEAM potential for such a system: http://www.tandfonline.com/doi/abs/10.1080/08927022.2016.1181263?journalCode=gmos20

Ray