Gibbs is a multi-component thermodynamics calculation and visualization suite designed as a general-purpose framework for computing thermodynamic properties, phase equilibria, and phase stability. The project is developed as an open-source platform to support thermodynamics research, model validation, and comparative studies, while also serving as a foundation for educational tools in materials science and related disciplines.
In its current form, Gibbs focuses on clarity, extensibility, and conceptual transparency rather than production-scale industrial deployment. It is intended to evolve through community-driven research contributions and educational use cases.
Project Status and Core Capabilities
The Gibbs project is presently in a preliminary development stage. At this stage, the code is capable of calculating binary and ternary phase diagrams based on user-defined free energy functions. These calculations allow researchers and students to explore the thermodynamic relationships between phases without relying exclusively on precompiled databases. By varying interaction parameters in the free energy formulations, users can generate families of phase diagrams that illustrate how thermodynamic assumptions influence phase stability and equilibria.
Figure 1. Computer-generated binary phase diagrams based on selected interaction parameters.
The binary phase diagram calculations are based on physically motivated parameters extracted from established thermodynamics literature. These diagrams provide a clear visual representation of phase boundaries and equilibrium regions under varying interaction conditions.
Figure 2. Ternary free energy landscape visualization showing phase stability regions.
In the ternary visualization module, free energy is represented along the vertical axis, while composition spans the horizontal plane. Liquid and solid free energy surfaces intersect to define equilibrium conditions. In the illustrated example, the solid phase exhibits lower free energy near compositional extremes, while the liquid phase forms a eutectic region toward the center. Two-phase regions are indicated by tie-lines, and three-phase equilibria appear as triangular regions.
Research Applications
As an open-source thermodynamics calculation framework, Gibbs serves as a test bed for developing and validating new modeling approaches. Its architecture is designed to support extensions that go beyond classical phase diagram construction.
Ongoing and prospective research directions include coupling Gibbs with first-principles simulation methods to compute free energies when experimental or assessed data are unavailable. Additional extensions aim to incorporate the effects of external fields, such as electric, magnetic, and mechanical strain fields, on phase equilibria.
The object-oriented design of Gibbs enables interoperability with other computational materials science tools. This makes it suitable for linking thermodynamic calculations with phase field simulations and broader multi-physics modeling workflows.
Educational Value and Learning Tools
Beyond research applications, Gibbs forms the core of an educational thermodynamics resource. The developers have already created a series of mathematically grounded, user-friendly demonstration modules that illustrate fundamental thermodynamic concepts.
These teaching demonstrations include calculations of free energy curves, activities and activity coefficients, binary phase diagrams, and characteristic transformation temperatures such as eutectic, peritectic, eutectoid, and peritectoid points. The influence of surface tension on phase stability and diagram topology is also explored.
In the long term, the Gibbs libraries are expected to function as a computational back-end for graphical, interactive educational tools, enabling students to visualize thermodynamic principles dynamically rather than relying solely on static textbook diagrams.
Development Team
The Gibbs project is developed and maintained by an interdisciplinary team of researchers with expertise in thermodynamics, materials science, and computational modeling:
- R. Edwin García — Purdue University
- Raymundo Arroyave — Texas A&M University
- Adam C. Powell IV — Opennovation
- Lan Li — Kent State University
Outlook
While still in its early stages, Gibbs represents a flexible and transparent approach to thermodynamics modeling. Its emphasis on open development, extensibility, and educational integration positions it as a valuable platform for both exploratory research and teaching in computational thermodynamics.