The code should be profiled and any optimizations made if possible and reasonable.

For example, equilibrium(..., to_xarray=False) could be used, but the indexing into the LightDataset objects would have to be updated

Hi Brandon,
I am trying to use pycalphad to simulate solidification behaviour of alloys 625 and Monel.
I noticed that simulation ends at some temperature dependent on composition and temperature step, even if solidification is far from complete.
I attach an extreme example for Monel, comparing temperature steps of 5K and 2K. The simulation with 2K stops prematurely.
I noted a similar behavior with alloys 625, even if not so dramatic. Also changes in composition affects the end point.

I attach the code and the database I am using, derived from mc_ni_v2.034.tdb
Thank you very much for your help and all you did with pycalphad!

MonelScheil.txt
ARNi.txt

I tried to install scheil (pycalphad) as mentioned in github page but I alwayan get package not found error. please help me to fix it

Currently there are no checks for order/disorder phase name checking in simulate_equilibrium_solidification, so a order/disorder modeled phase that is in a disordered configuration will still show as the ordered phase name.

The main challenge in making this change that the order/disorder check assumes a pycalphad LightDataset, rather than xarray Dataset.

I am using a revised version of Ni-database from MatCalc. This database works with pycalphad 0.8.3. When I run scheil 0.1.1, I got error message:
ALN: Sublattice frozenset({Species('N', 'N1')}) of (frozenset({Species('AL', 'AL1')}), frozenset({Species('N', 'N1')})) has no components in {Species('AL', 'AL1')}

Any suggestion?

Currently, sublattices in ordered (partitioned) phases are considered equivalent by symmetry if their site ratios are equal. This is a poor heuristic and will fail to determine that sublattices 0 and 1 are equivalent in an FCC_L12 phase with sublattice model [['A', 'B'], ['A', 'B'], ['VA']] with site ratios [0.25, 0.75, 3].

Relevant for this fix will be the current heuristic in pycalphad models pycalphad/pycalphad#311, and the changes that will occur as a result of fixing pycalphad/pycalphad#345.

Peritectic-type reactions in the ternary go from L+A -> A+B, terminating the current Scheil algorithm. Section 12.8 in Hillert's Phase Equilibria, Phase Diagrams, and Phase Transformations (2nd Edition) may be insightful. Specifically, the idea below might be able to be used to determine when a peritectic region is found and how to update the composition of the liquid so that the liquidus can continue to be followed down the liquidus projection to a eutectic.

Hi, I load the following database and do Scheil solidification, but only find the liquid phase.

https://github.com/materialsgenomefoundation/2021-workshop-material/blob/main/pycalphad/databases/mc_al_v2.032.pycalphad.tdb

My code is as follows:

The phase fraction is：

Perform a binary search once the liquid disappears to find the solidus and report the final phase fractions as accurately as possible.