[lammps-users] Ag-Au pair potential

Dear all,

I need to create a system containing Ag-Au alloy. But I haven’t found any pair potential for it yet. Does anybody know any references that I could use it for my system?

regards,
Niaz

Hello Niaz,

While I don't know of any potential designed for the Ag-Au system, the EAM
potentials by Foiles, Baskes and Daw from their 1986 Phys Rev B article can
be used for a binary interaction. In this paper, for example, the authors
calculate alloy heats of solution for single substitutional impurities in
bulk crystals, and the energy of a single impurity in the first and second
layers of a (100) surface.

These potentials can be found in the LAMMPS distribution in the potential
subdirectory (Ag_u3.eam and Au_u3.eam).

Jon Zimmerman

In addition to what Jon said, check the WWW sites listed
on the pair_eam doc page, for additional EAM potentials
in a format LAMMPS can read.

Steve

Thanks for your comments. I think using hybrid eam would work with Ag_u3 and Au_u3 as Jon said, while there were no pair potential for them in those wwww sites.

Regards,
Niaz