mat-calphad-property-diagram

Goal

To predict the equilibrium phase stability, phase fractions, and other extensive thermodynamic properties for a fixed multi-component alloy at different temperatures using PyCalphad. Very useful for modeling solidification, heat treatment paths, and precipitation sequences.

Instructions

1. Identify Thermodynamic Database

You must obtain a legitimate .tdb (Thermodynamic Data Base) file for the chemical system.

2. Plot Equilibrium Phase Fractions

Calculate what phases are present, and their molar fractions, across a cooling/heating schedule for a fixed composition.

# Env: calphad-agent
python .agents/skills/mat-calphad-property-diagram/scripts/plot_phase_fractions.py path/to/database.tdb --elements Element1 Element2 --composition Element2 0.3 --t-range 300 1000 10 --output research_dir/phase_fractions.png