Thank you for the developping ATAT, it’s really a good software. I want to study the thermodynamics of perovskites enloved alloys, but I meet a problem for calculating the phase diagram for them.
As I know, the procedure for calculating the phase diagram of alloys is this:
1.get a suitable cluster expanson of the system (maybe one for per type lattice);
2.do a semi-grand canonical ensemble Monte Carlo simulation or use phb to get the phase boundary.
my questions are below:
1.when we want to do cluster expansion for these perovskite alloys, we have to do a full structure relaxation, which means the ground structure we get is the stable one in 0 K. But, my interested structure is stable in high temperature (for example 600 K), so how do we get a cluster expansion of these structure that stable in high temperature? and then to explore the phase transion between these high temperature structure to low temperature one.
2. I know we can get a cubic perovskite alloy via mcsqs, so, can we use these structure to construct a cluster expansion?
Thank you for the development team and thaks for anyone woud help me to solve these questions. :geek: