Hi everyone,
I have two questions about modelling Pt/Co alloy using eam alloy potential.
- I have team alloy potential for pure Pt and AlCo alloy. How can I use these potentials for modelling Pt/Co alloy?
- I am going to model a polymer on top of the core-shell model of Pt/Co alloy. In this case, Pt atoms cover all the Co surface and polymer is on top of the Pt atoms. My question is, is it logical to consider the polymer/Co interaction zero?
Thanks,
Atefeh
For (1) you could create a pure Co EAM file by extracting the Co part from the AlCo alloy file you have.
Then read the Co and Pt files with pair_style eam (not eam/alloy). It will do the mixing
for the Pt/Co interaction. Whether that’s a good final EAM model or not is a different Q.
For (2) your description sounds reasonable. If the polymer/metal interaction is just
pairwise Lennard-Jones (or the like), then you can choose a cutoff that means only
interact with the top layer of metal or a longer one to capture more layers.
Steve