Coated plate consisting of two elements with different lattice structure and potentials

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1

Dear lammps users and developers.

I want to build a plate with a coating on. The plate shall consist of an element (E1) that is defined by the lattice structure s1, the lattice parameter a1 and the potential U1 (preferably a many-body potential). The coating shall consist of another element (E2) that is defined by the lattice structure s2, the lattice parameter a2 and the potential U2.

I have searched for answers in the manual and on this forum, but I don’t find the answers to my two questions:

  1. How do I implement a second type of lattice structure with lattice parameter without overriding the first?

  2. If using the pair_style hybrid-command; can I use many-body potentials to describe U1 and U2? Further, since there is no alloy between E1 and E2, but rather one grain consisting of E1 and one grain consisting of E2; how do I make these two grains to interact?

Best regards

Dan

2

You can use the lattice command as many times as you
like. It is a “setting” where other commands, like create_atoms

use the current setting. Hence this is fine:

lattice …

region 1 …
create_atoms in region 1

lattice …
region 2

create atoms in region 2

Re: potentials. If you make E1 out of type 1 atoms
and E2 out of type 2 atoms, then you can use pair
hybrid and define 3 potentials, for 1/1, 2/2, and 1/2 interactions.

The 1/1 and 2/2 can be many body potentials.

You have to define a 1/2 interaction if you want
the 2 grains to interact.

Steve