Hi
I’ve been trying to learn how to use the ATAT by reproducing the AuCu phase diagram seen in the articles. I’ve run into some trouble with reproducing some of the phase boundaries. What’s the input/method of finding the boundaries marked with red in the attached AuCu phase diagram? I’ve tried different inputs for the phb to no avail. I’m thinking I’m supposed to find the starting values for phb from the emc2 calculations, but I don’t really see it from the output I’ve gotten so far.
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Secondly, I’ve tried producing a phase diagram between GaAs in zincblende structure and Bi in a hexagonal structure. What I did was make a clusterexpansion for zincblende Ga-AsBi ( with As and Bi completely in one fcc sublattice ) and a AsBi clusterexpansion for the hexagonal structure. I then used phb for the ground states of pure GaAs for the zincblende structure and pure Bi for the hexagonal structure. What I got from it is represented in the second attachment(calculation is still ongoing, so it’s not finished). Is what I did sensible? Would there have been an easier/more proper way to do the phase diagram between zincblende GaAs and hexagonal Bi?