Gibbs – A Multi-Physics Thermodynamics Calculation and Visualization Suite


Gibbs, a Multi-Component Thermodynamics Calculation and Visualization Suite, is a general-purpose code for the calculations of thermodynamic properties, equilibria and phase stability; an open source framework for thermodynamics research, validation and model comparison; and as well as a basis for the development of thermodynamic education modules.

The Gibbs project is currently in a very preliminary state. The code calculates binary and ternary phase diagrams based on user-specified free energy functions. Figure 1 shows computer-generated binary phase diagrams. Each diagram corresponds to the selected interaction parameter $\Omega_L$ and $\Omega_\alpha$. Figure 2 shows example output from the proof-of-concept ternary thermodynamics visualization module that is currently under development of the project.

Figure 1. Computer-generated binary phase diagrams. Parameters and physical properties were extracted from D. Gaskell “Introduction to the Thermodynamics of Materials” p. 298. Calculations are a courtesy of Mr. Matt Kasenga (Purdue University).

Figure 2. Free energy (vertical axis) vs. Composition (horizontal axes). The liquid and solid free energy functions (smooth surfaces) intersect, with the solid proving the lowest energy around the edges, and the liquid forming a eutectic silver in the center. Two-phase regions are indicated by black tie-lines, and the triangle at lower left is a three-phase region.


As an open source diagram calculation software, Gibbs is a test bed for researchers to develop extensions, such as: 1. coupling with ab initio simulation packages for calculation of free energies where accurate data is not available; and 2. include the effects of electric, magnetic, and strain fields on phase equilibria.

The object-oriented interface enables the possibility to link to open-source codes to real thermodynamic data, such as CALPHAD, and phase field models, such as fipy to FiPy.


The Gibbs research resource forms the nucleus of an educational thermodynamics tool. The main developers have already developed mathematical-based, user-friendly teaching demos as proof of concept to calculate free energy curves, activities, activity coefficients, binary phase diagrams, eutectic, peritectic, eutectoid and peritectoid temperatures, as well as the effect of surface tension on the created phase diagrams. It is expected that the Gibbs libraries will be developed as a back-end that will be amenable for use in GUI-enabled educational tools.

Main Project Developers:

• R. Edwin Garcia, Purdue University; [email protected]
• Raymundo Arroyave, Texas A&M; [email protected]
• Adam C. Powell IV, Opennovation; [email protected]
• Lan Li, Kent State University; [email protected]

Starting Points

  • UsingTrac -- Getting started guide for MatForge users