mat-calphad-phase-diagram

Calculate and plot binary T-x phase diagrams from CALPHAD .tdb files.

144|21|Updated Jan 8, 2026

Search Tags:#pycalphad #calphad #phase diagram #materials modeling #thermodynamic database #t-x plotting #metallurgy

Ready to run

npx skills add https://github.com/learningmatter-mit/AtomisticSkills --skill mat-calphad-phase-diagram

💬 Prompt for ChatGPT / Claude Chat▼

Please help me install this Agent Skill.
Skill: mat-calphad-phase-diagram
Source: https://github.com/learningmatter-mit/AtomisticSkills/tree/main/.agents/skills/mat-calphad-phase-diagram
Command: npx skills add https://github.com/learningmatter-mit/AtomisticSkills --skill mat-calphad-phase-diagram

SYSTEM DOCUMENTATION & REQUIREMENTS

💡 This Skill requires pycalphad, matplotlib, and includes scripts (resource) components.

What problem does it solve?

It helps you compute and visualize macroscopic temperature–composition (T-x) phase diagrams from pre-fitted CALPHAD thermodynamic database files, avoiding manual plotting and hand-wired thermodynamics workflows.

Core Features & Use Cases

CALPHAD-based binary phase diagram plotting: Produces solidus/liquidus boundaries, miscibility gaps, and invariant reactions from a provided .tdb file.
PyCalphad-driven computation: Uses pycalphad to read thermodynamic models, evaluate phases, and generate the plot.
Binary-only workflow with controlled temperature sampling: Targets two-element systems at a specified pressure (default 1 atm) and temperature range for reproducible curves and clear visualization.
Verification-ready output: Writes a high-resolution phase_diagram.png for inspection to catch database or convergence artifacts.

Quick Start

Run the provided script with your .tdb file path, two element symbols, a Kelvin temperature range, and an output filename to produce phase_diagram.png.

Frequently Asked Questions about mat-calphad-phase-diagram

High-intent search queries and answers about installing and using this skill.

FAQPage Schema

How do I plot a binary temperature-composition phase diagram from a .tdb file?▼

To plot a binary temperature-composition phase diagram from a .tdb file, you need to provide the database path, two element symbols, and a Kelvin temperature range. The Skill uses pycalphad to calculate phase boundaries and outputs a high-resolution phase_diagram.png.

What is CALPHAD thermodynamic modeling used for in metallurgy?▼

CALPHAD thermodynamic modeling is used for predicting solidus and liquidus boundaries, identifying miscibility gaps, and locating invariant reactions in binary systems. It evaluates phase equilibria from a thermodynamic database to generate reproducible T-x phase diagrams.

Can I use pycalphad to calculate phase diagrams for ternary or higher-order systems?▼

No, this specific workflow targets binary-only systems composed of two element pairs. It calculates T-x phase diagrams by sampling elemental mole fractions at a controlled pressure of ~1 atm across a specified temperature range, rather than handling ternary or higher-order systems.

What do I need to compute CALPHAD phase boundaries with pycalphad?▼

To compute CALPHAD phase boundaries with pycalphad, you need a valid .tdb thermodynamic database file and a conda environment with pycalphad and matplotlib installed. You must also specify the two element symbols and the temperature range in Kelvin.

Why does my CALPHAD phase diagram show convergence artifacts?▼

Convergence artifacts in CALPHAD phase diagrams often stem from issues within the provided .tdb thermodynamic database. The Skill writes a verification-ready plot output to help you visually inspect and catch these database or convergence anomalies.

Does plotting a T-x phase diagram require specifying pressure conditions?▼

Plotting a T-x phase diagram defaults to a pressure of ~1 atm, so explicit pressure conditions are handled automatically. You primarily need to define the Kelvin temperature range and the two elements to generate the phase diagram curves.