[lammps-users] What potential should I use for Co-Co, Co-Au, Au-Au

Dear Lingqi,

Dear All:

It seemed EAM can be applied to both Co-Co and Au-Au, but how about Co-
Au. I found some information on an article saying that The second-
moment approximation of tight-binding potential (SMA-TB) is used for
Co-Au. So my questions are:

  1. Is it included in Lammps? If not, is there any similar potential
    that I can use?

As per the potential directory of the LAMMPS, No potential for Co-Au
is available. If you are having the fitting parameters for CoAu eam (as
you searched in literature), by mean of some references, yes, you can
use those value to generate your own eam potential file, which can be
used in LAMMPS. How to generate such file, details can be found in
LAMMPS manual.

  1. For Co-Co, where I can find the pair coeff. I’ve referred to some
    websites suggested in the Manual. But I could not find one.

CoAl.eam is available in lammps potential directory not the Co. As
you want to do MD with Co-Au. It ll be better to use potential of CoAu
itself, which you can find out in literature.


Vijay Kumar Sutrakar


Lingqi Yang