Error while simulating Ni-Al-Cr system

[dpttw]

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?

[bocklund]

Sorry, somehow I lost track of this issue and confused it with pycalphad/pycalphad#279.

It looks like this is caused by not the code not removing phases that cannot form for the input species. I can try to work on fixing the code and making a new release in the next few days, but a simple workaround would be to downselect these phases yourself by something like:

from pycalphad import Database, variables as v
from scheil import simulate_scheil_solidification
from pycalphad.core.utils import filter_phases, unpack_components, unpack_phases

# setup the simulation parameters
dbf = Database('mc-ni.tdb')
comps = ['AL', 'CR', 'NI', 'VA']
# only phases that can be active with the above components
phases = filter_phases(dbf, sorted(unpack_components(dbf, comps)))

liquid_phase_name = 'LIQUID'
initial_composition = {v.X('ZN'): 0.3}
start_temperature = 850

# perform the simulation
sol_res = simulate_scheil_solidification(dbf, comps, phases, initial_composition, start_temperature, step_temperature=1.0)

The key being the use of filter_phases to down-select only the phases that can exist given the set of components, comps.

[dpttw]

Thanks Brandon. If I carefully select the phases, the module works well.