菜单
Calculate and plot multi-component temperature-composition phase diagrams from Thermodynamic Database (.tdb) files using CALPHAD methods.
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| name | mat-calphad-phase-diagram |
| description | Calculate and plot multi-component temperature-composition phase diagrams from Thermodynamic Database (.tdb) files using CALPHAD methods. |
| category | materials |
To plot macroscopic metallurgical Temperature-composition ($T-x$) binary phase diagrams using the CALPHAD methodology from pre-fitted .tdb thermodynamic databases. This enables the prediction of solidus/liquidus lines, miscibility gaps, and invariant reactions (e.g. eutectics).
You must obtain a legitimate .tdb (Thermodynamic Data Base) file for the chemical system of interest.
Use the provided python script to generate the $T-x$ boundary plot.
# Env: calphad-agent
python .agents/skills/mat-calphad-phase-diagram/scripts/plot_phase_diagram.py path/to/database.tdb --elements Element1 Element2 --t-range 300 1000 10 --output research_dir/phase_diagram.png
--elements: The two chemical symbols to plot. The script computes the binary system.--t-range: START STOP STEP in Kelvin. It is recommended to use a step of 10 for reasonable trade-offs between calculation speed and curve smoothness.Use a visual inspection tool to verify the resulting phase_diagram.png. Ensure that phase labels are clearly visible and there are no overlapping disjoint calculation artifacts (indicative of a database convergence issue).
Plotting the classic Aluminum-Zinc Phase Diagram (Mey 1993):
# Env: calphad-agent
python .agents/skills/mat-calphad-phase-diagram/scripts/plot_phase_diagram.py .agents/skills/mat-calphad-phase-diagram/examples/Al-Zn/alzn_mey.tdb --elements Al Zn --t-range 300 1000 10 --output Al-Zn_diagram.png
.tdb file.calphad-agent Conda environment because it isolates pycalphad.Author: Bowen Deng Contact: GitHub @learningmatter-mit