Hi,
I’m attempting to simulate an alloy using LAMMPS, and I have an important question.
Suppose I’m trying to simulate an Fe-W alloy. I found a MEAM potential model for Fe-W. Should I use hybrid/overlay to define interatomic potentials for Fe-Fe and W-W interactions, or is it sufficient to use only the Fe-W file without hybrid/overlay?
You don’t need to use the hybdir/overlay option, as it is intended to add different pair potentials on top of each other. You want to use the same potential (in your case, with a multi-body functional form) to describe the pairwise interactions between the two atom types.
If you want to model an alloy with an embedded atom model, you must have a single pair_coeff line describing all elements in the system. Everything else will be bogus.