Dear all,
I would like to model a Zn-Cu alloy. However, I am not sure about how to set up the lat.in file, as the two metals have different parent lattices (hexagonal and fcc). In the composition I am interested in, Zn is the main component, so initially I have written a lat.in file that reflects its hexagonal crystal structure. I am worried that the cluster expansion will not be correct, as this means that the 100% Cu structure is investigated is not its most stable geometry. Can anybody give me some feedback on this?
Thanks a lot!