Dear Lammps users,
I am trying to generate an average Interatomic potential for high entropy alloys. For that, I am using paper ‘Average Atom Inter-atomic potential for random alloys’ as a reference.
They have mentioned in their paper, " Starting from a known set of embedded atom method (EAM) interatomic potentials for the multi-component alloy system, we perform an analytic average over all possible random occupations of the atomic sites at the overall alloy composition and thereby define a single-atom average-atom potential meant to capture the average properties of the real disordered alloy."
I want to know, how to calculate these average properties of the random alloy? And which software or package I can use for that?
I know this is not the exact problem related to Lammps, but it is still somehow related to Lammps only.
Thanks.
There is not enough information to answer your questions:
- how old is the paper you are quoting from?
- what is the purpose of the averaging procedure? this sounds like some kind of coarse-graining or similar setup to allow running larger systems faster. is that the reason? or asked the other way around, why not use the explicit EAM setup directly?
- what kind of functional form is supposed to be used for the “average” potential? a simple pair-wise potential like lj/cut or morse? a tabulated potential? an averaged EAM formulation?
axel.