In Nickel-based alloys, the γ’-Ni3Al phase coherently precipitates from the supersaturated γ-Ni phase via the isothermal aging heat treatment. I think whether I could apply the cluster expansion combined with canonical ensemble Monte Carlo to simulate such process via `icet`

and `mchammer`

. In this way, I could track the fraction of γ’ phase, distributions of alloying solutes in two phases, the degree of order to study the mechanism of such dynamical evolution.

I have tried to apply CEMC via `icet`

and `mchammer`

to realize it. First, I enumerate the structures of Ni-Al systems and calculated total energies by VASP. Next, I set up a cluster expansion model by `icet`

. Finally, I carry out canonical ensemble Monte Carlo simulations combined with constructed CE model with random initial configurations. I obtain the following results: (a) 0 step; (b) 1,000,000 steps; (c) 5,000,000 steps.

My questions are:

- Is it reasonable to apply above CEMC method to study the precipitation process of γ’ phase?
- The new version of
`icet`

could separate long-ranged strain contributions. However, can it study the evolution of systems with different incoherent phase interface.