Dear Lammps users,
I am trying to make some simple simulations between Si and Au, Ag or Cu. Although it is quite possible to use the Stillinger-Weber and EAM for each material, I am looking for a simple way to account for the interactions between Si and the metals at the interface. Any suggestion?
Thank you in advance, Javier
Dear Lammps users,
I am trying to make some simple simulations between Si and Au, Ag or Cu.
Although it is quite possible to use the Stillinger-Weber and EAM for each
material, I am looking for a simple way to account for the interactions
between Si and the metals at the interface. Any suggestion?
first of all, you need to know about the nature of the interactions,
i.e. whether you have bond formation or just physisorption.
a look into the literature should help. once you figured that
out, you can proceed to look for suitable potentials. in general,
however, coupling two different many-body potentials together
without accounting for the mutual many-body effects would need
a very good justification and careful consideration.
the "simple" way to deal with this kind of system (i.e. not having to do
any parametrizations) would be to use a density functional code like
quantum espresso, CPMD, abinit, VASP, and so on, but whether this
is workable, depends a lot on the size of your system and the kind
of information that you want to gather (and the amount of compute
power available, of course).
cheers,
axel.