StabilityMap

Optional dependency

StabilityMap requires calphad. CoherentStabilityMap additionally requires sqsgen. Plotting/visualization support additionally requires plots.

uvpip

# StabilityMap
uv add "materialsframework[calphad]"

# CoherentStabilityMap
uv add "materialsframework[calphad,sqsgen]"

# For plotting/visualization support
uv add "materialsframework[calphad,plots]"

# StabilityMap
pip install "materialsframework[calphad]"

# CoherentStabilityMap
pip install "materialsframework[calphad,sqsgen]"

# For plotting/visualization support
pip install "materialsframework[calphad,plots]"

Maps thermodynamic stability and phase-separation (spinodal) regions across a composition space, using a CALPHAD database as the source of the Gibbs energy.

from materialsframework.tools import StabilityMap

sm = StabilityMap("Al-Ni-Cr-Fe.tdb", elements=["AL", "NI", "CR", "FE"], phase="FCC_A1", temperature=1200)
sm.fit()

print(sm.compositions[["AL", "NI", "CR", "FE", "negative_eigenvalues"]].head())
sm.plot()  # plotting currently supports exactly four elements

from materialsframework.calculators import GraceCalculator
from materialsframework.tools import CoherentStabilityMap

csm = CoherentStabilityMap(
    "Ti-Zr-Nb-Ta.tdb",
    elements=["TI", "ZR", "NB", "TA"],
    phase="BCC_A2",
    crystal_structure="bcc",
    calculator=GraceCalculator(),
)
csm.fit()

print(csm.compositions[["negative_eigenvalues_chem", "negative_eigenvalues_coherent"]])

See Theory for the derivation, or the API Reference for the full parameter list.