Average atom potential for random alloys in LAMMPS

Hello Everyone,
I am trying to make an average-atom interatomic potential for a random alloy as mentioned in the paper https://journals.aps.org/prb/pdf/10.1103/PhysRevB.93.104201 . In research papers, many analytical equations are given, but they never mentioned how to solve these equations. ( Any package or Software ). I mailed the authors of similar papers, but I could not get back any response.

If anyone has any idea to solve these equations or How to get average values of properties of random alloys, Please help me.

There is really not much to solve. The paper you are quoting provides a “recipe” (Eq. 5) that shows how to “mix” a new EAM potential from the components of existing EAM potentials. Now all you need would be a code that can generate multi-component EAM potentials files but instead of writing out those functions for the individual elements or pairs of elements, you combine them according to the equation to a single eam potential.
LAMMPS has code that can do this included in the tools folder, or you can just learn from the other EAM papers or codes how to generate EAM potentials.


Thanks a lot Axel for your response.