ICAMS / Interdisciplinary Centre for Advanced Materials Simulation


Designing CALPHAD-based thermodynamic models with open-source software

Date: 06.09.2016
Time: 2:30 p.m.
Place: IC-02 722

Richard Otis, Department of Materials Science and Engineering, Pennsylvania State University, State College, USA

The pycalphad software package is a free and open-source Python library for designing thermodynamic models, calculating phase diagrams and investigating phase equilibria within the CALPHAD method. It provides routines for reading Thermo-Calc TDB files and for solving the multi-component, multi-phase Gibbs en-ergy minimization problem. The pycalphad software project advances the state of CALPHAD modeling by providing a flexible yet powerful interface for manipulating CALPHAD data and models. The key feature of the software is that the thermody-namic models of individual phases and their associated databases can be programmatically manipulated and overridden at run-time without modifying any inter-nal solver or calculation code. Because the models are internally decoupled from the equilibrium solver and the models themselves are represented symbolically, py-calphad is an ideal tool for CALPHAD database development and model prototyping.

The purpose of this project is to provide any interested people the ability to tinker with and improve CALPHAD models without having to be a computer scientist or expert programmer. The presentation will conclude with a project roadmap and a discussion of technical challenges.

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