[lammps-users] pair_style hybrid/overlay command

Dear all,

I want to model three different types of atoms in my copper/titanium nitride (Cu/TiN) material model where Cu is deposited on a TiN substrate: Cu is type 1, N is type 2, and Ti is type 3.

I want to use an EAM potential to model the interaction between Cu/Cu, and then, I want to use a MEAM potential to model the interaction between Ti/Cu, N/Cu, and Ti/N. So I want toe exclude Cu/Cu interaction from the MEAM potential for some reasons.

Can anyone help me to create a hybrid style potential with the following EAM and MEAM potentials?

I came up with the commands below, but I am not sure that I have implemented the hybrid style correctly. I am not even sure combining EAM and MEAM is okay at all.

pair_style hybrid/overlay meam eam/alloy

pair_coeff * * library.meam.0 Cu N Ti CuNTi.meam.0 Cu N Ti

pair_coeff * * Cu01.eam.alloy Cu NULL NUL

I need to turn off the Cu/Cu interaction in the MEAM potential at the end somehow, am I correct?

Thanks in advance for your time,


no. you cannot mix and match manybody potentials like this.
this is a very bad idea and has been discussed many, many times on the mailing list.