Hello, I am getting started with ICET and CE and wondering if it is possible to construct composition-temperature phase diagrams using ICET?
I am trying to reproduce DFT+CE calculations of Cu–Au phase diagrams from Wood & Zunger, 1988 : first stress-free, then including stresses (Fig 2). ICET looks like a suitable tool but I have not seen any examples of phase diagrams calculated in ICET.
I would really appreciate any advice and hints. Thanks!
Yes you can calculate composition-temperature phase diagrams using ICET. Exactly how you do it and in which thermodynamic ensemble is up to you and maybe the nature of the phase-transition. You could e.g. look at peaks in heat-capacity vs temperature plots, study order-parameters or free energies.
In the icet paper (https://doi.org/10.1002/adts.201900015) the phase-diagram for Ag-Pd is calculated using free energies. Some scripts for free energy integration can be found here
In the tutorials repository there are some examples of finding a transition temperature based on NVT simulations, see here.