PyCalphad-GUI-Tools

This repository hosts a collection of graphical user interface (GUI) tools built with Python, PyQt6, and the powerful pycalphad library. The goal is to provide easy-to-use interfaces for common computational thermodynamics tasks, making them accessible to a broader audience without requiring extensive scripting knowledge.

This project is hosted at: https://github.com/Leibniz-IWT/PyCalphad-GUI-Tools/

Tools Included

1. Database Browser: A utility to quickly inspect the contents of Thermo-Calc database files (.tdb). It allows you to view elements, phases, and detailed parameters without manually parsing the file.
2. Scheil Solidification Calculator: A comprehensive tool for performing Scheil-Gulliver solidification simulations. It enables users to define an alloy composition, run the simulation, and visualize the results in both graphical and tabular formats.

Installation and Usage

To use these tools, you need a Python environment with a few key libraries installed.

1. Clone the repository:

   git clone https://github.com/Leibniz-IWT/PyCalphad-GUI-Tools.git
   cd PyCalphad-GUI-Tools

2. Install required packages: The tools rely on PyQt6, pycalphad, matplotlib, numpy, and scheil. You can install them using pip:

   pip install PyQt6 pycalphad matplotlib numpy scheil

3. Run a tool: Navigate to the tool's directory and run the Python script. For the Database Browser:

   python Database-Browser.py

   For the Scheil Calculator:

   python Scheil-Calculator.py

Contributing

Contributions, bug reports, and feature requests are welcome! Please feel free to open an issue or submit a pull request on the GitHub repository.

---

TDB Database Browser

The TDB Database Browser is a straightforward utility designed to help you quickly inspect and understand the contents of your Thermo-Calc database (.tdb) files. You can either select an element to show element information and included interactions or you can select a phase to show phase information.

Features

• Open and Parse TDB Files: Easily load any .tdb file using a simple file dialog.
• List Elements and Phases: Instantly see two lists populated with all the elements and phases defined in the database.
• View Element Details: Click on an element to see its reference state data (HSER, SSER), molar mass, and a comprehensive list of all binary and higher-order interaction parameters it is involved in.
• Inspect Phase Details: Select a phase to view its constituent elements and its full sublattice model, providing a clear picture of its structure.

How to Use

1. Launch the application: Run the Database-Browser.py script.
2. Open a File: Click the "Open TDB File" button and select the database you wish to inspect.
3. Explore:
   • The Elements and Phases lists will be populated.
   • Click on any element in the left list to see its reference data and interaction parameters in the "Details" panel.
   • Click on any phase in the right list to view its constituents and sublattice model in the "Details" panel.

---

Scheil Solidification Calculator

The Scheil Solidification Calculator provides a user-friendly graphical interface for performing Scheil-Gulliver solidification simulations. It leverages pycalphad and the scheil library to calculate and visualize the phase evolution during cooling under the assumption of no diffusion in the solid phases and infinite diffusion in the liquid.

Features

• Interactive Alloy Definition:
  • Load any compatible .tdb database.
  • Select a base element and up to six solute elements.
  • Define compositions in either Mass % or Atom %.
  • See the composition in both units update in real-time.
  • Select phases to be included
• Flexible Calculation Control:
  • Set the starting temperature and temperature step for the simulation.
  • Choose between Celsius and Kelvin for temperature inputs and displays.
• Rich Results Visualization:
  • Plots the fraction of each forming phase as a function of temperature.
  • Displays the full solidification data in a clear, sortable table.
• Easy Data Export:
  • Save the solidification plot as a high-quality SVG file. Figure size can be changed and a template file is used that can be adjusted to your style. The default template is our neatplot style (https://github.com/Leibniz-IWT/neatplot/tree/main)
  • Export the complete results table to a CSV file for further analysis in other software.
• Conversion between Mass-% and Atom-%:
  • If you use the SGTE Pure Element Database (https://www.sgte.net/en/free-pure-elements-database), you can use the tool to easily convert compositions with up to 7 elements

How to Use

1. Launch the application: Run the Scheil-Calculator.py script.
2. Load a Database: Click "Open TDB file" and select a valid database. The element dropdowns will be populated automatically.
3. Define Composition:
   • Select the Base Element.
   • Choose up to six Solute Elements from the dropdowns and enter their concentration values.
   • Select whether the entered concentrations are in Mass % or Atom %.
4. Set Parameters:
   • Enter the Start Temperature and Step size for the calculation.
   • Select the desired temperature unit (°C or K).
5. Calculate: Click the "Calculate" button. The plot and results table will be updated once the simulation is complete.
6. Export (Optional):
   • Click "Save Table (CSV)" to save the numerical results.
   • Click "Save Figure (SVG)" to save the generated plot.