I am working on a Fe35Ni35Cr20Mo5Al5 alloy for my thesis. Unfortunately, the alloy lacks an eam/meam pair potential for my simulations. I tried to couple an eam setfl potential for the FeNiCrCoAl alloy and replaced Co with Mo using a Lennard-Jones potential. I coupled the LJ with the eam using the Lorentz-Berthelot method. Also, I had to place Mo at the end so I could cross pair it to the rest of the elements. But to my knowledge, there is no paper (or I couldn’t find any) doing this for a single bulk alloy. How can I make a reliable potential file for my alloy so I can at least get a reliable conventional tensile curve from it?
If you want to learn how to properly parameterize EAM potentials you probably need to study a bunch of publications that have exactly that. Please note that potentials with many cross terms, like you need, are inherently difficult to parameterize and the complexity grows massively with each additional element due to the huge number of permutations of possible geometries. It would probably be beneficial to start a collaboration with some researcher or research group that has experience in that field.
Given the emergence of machine learning based potentials, perhaps you should look into how to generate such a potential. Yet, that doesn’t change the complications and large number of permutations of reference geometries.
It may be worth considering studying a different compound for which a suitable parameterization exists.
