I am using an alloy in which two metal atoms are there. Morse parameters are known for both the metals but morse parameters for the interaction between these two metals are not known(not available in literature).
pair_coeff 1 1 0.342 1.358 2.866 #(Cu)
pair_coeff 2 2 1.17 2.035 1.28 #(Be)
pair_coeff 1 2
how to consider the approximate morse values for 1 and 2 interaction?
Could you please brief.
I am using Cu alloy in which small percentage (2-4%) Be grains are distributed in Cu.
The 3 params in a Morse potential have a physical meaning,
that affects the shape of the potential. If you have them for Cu and for
Be, you might be able to combine them to get params for Cu/Be,
similar to what is done for LJ. Whether that makes sense
or is accurate for a Cu/Be alloy, I don’t know. That is up to
you, your advisor, and the literature to decide.