Merge two potentials

Hi Lammps users/developers ,

I am beginner user of LAMMPS and I would like to know if there is a method to merge two potentals in a one file that includes two elements (e.g: AlCu from Al and Cu).

Best regards,

Yes you can “merge” two potentials.

But that is not what you want. If you merge a potential for Al, and another one for Cu, you will model the interaction for Al-Al and Cu-Cu. You will miss the interactions for Al-Cu. You need a potential that has been developed for the purpose.

You can also look at the folders
/lammps/tools/eam_*
they contains information and tools to generate alloy potential. It would be then your task to ensure that the properties you are interested in, are correctly modelled by such generated potential.

Julien

Hi Lammps users/developers ,

I am beginner user of LAMMPS and I would like to know if there is a method to merge two potentals in a one file that includes two elements (e.g: AlCu from Al and Cu).

​this is too vague a question. what style of potential are you talking about? the procedure to mix and merge potentials is very much dependent on the potential style used.
please note, that there are many potential files available through databases, e.g. there are multiple URLs provided in the documentation for pair style eam, and there also is the OpenKIM project, that provides validated “models” for a variety of elements and potential functions.

axel.​