Equilipy is thermodynamic equilibrium software for calculating multicomponent and multiphase systems using the CALPHAD methodology. It is available both as a Python package and as a graphical desktop application, making it suitable for scripted workflows as well as interactive calculations.
Given a thermochemical database together with temperature, pressure and composition conditions, Equilipy determines the stable phases, their amounts and compositions, and associated thermodynamic properties. Its equilibrium solver uses Gibbs energy minimisation and thermodynamic descriptions based on the approach used by Thermochimica.
The software can read several forms of thermodynamic data. These include ChemSage and FactSage DAT databases as well as Thermo-Calc-style TDB files. This makes it possible to work with existing CALPHAD datasets rather than creating thermodynamic descriptions entirely from scratch.
Equilipy supports individual equilibrium calculations and batches covering many conditions. It can also perform Scheil-Gulliver solidification calculations and nucleation-dependent solidification modelling. Calculated properties include Gibbs energy, enthalpy, entropy and heat capacity.
The graphical interface provides workspaces for setting up calculations and working with thermochemical databases. Database facilities include inspection, editing, validation and export. For larger studies, the Python interface provides more direct control, while MPI helpers are available for distributing batch calculations across multiple nodes.
This is free and open source software.
Key Features
- Calculates multicomponent and multiphase thermodynamic equilibria.
- Reads ChemSage, FactSage and Thermo-Calc-style thermodynamic databases.
- Supports equilibrium, Scheil-Gulliver and nucleation-dependent solidification calculations.
- Calculates phase amounts, phase compositions and thermodynamic properties.
- Provides both a graphical desktop interface and a programmable Python interface.
Website: github.com/ORNL/Equilipy
Support:
Developer: Oak Ridge National Laboratory
License: BSD 3-Clause License
Equilipy is written in Python and Fortran. Learn Python with our recommended free books and free tutorials. Learn Fortran with our recommended free books and free tutorials.
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