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Gibbs

By Thomas Cool1, R. Edwin García1, Alex Bartol1

1. Purdue University

Python-based libraries for the calculation of phase diagrams and thermodynamic properties

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Version 0.6 - published on 02 Sep 2011

doi:10.4231/D30Z70W7G cite this

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Abstract

Gibbs is a general-purpose python-based Object Oriented set of libraries designed to simulate the multiphysical equilibrium of materials. The developed framework enables the rapid prototyping, validation, and comparison of thermodynamic models to describe the equilibrium between multiple phases for binary systems. The code has the capability of introducing contributions to the free energy that differ from chemical, such as elastic, magnetic, electric, surface tension, in order to describe complex material systems. Gibbs’ engine can be coupled to FiPy, a code designed to simulate the kinetics of materials.

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In chronological order (latest to oldest): Thomas Cool, Alex Bartol, Kunal Modi, and Matthew Kasenga Contact: R. Edwin García Associate Professor of Materials Engineering School of Materials Engineering Purdue University Neil Armstrong Hall of Engineering 701 West Stadium Avenue West Lafayette, IN 47907-2045 phone: (765) 494-0148 email: redwing@purdue.edu

Sponsored by

National Science Foundation cooperative agreement EEC-6043750 (2008-2009). Also partially supported by NSF DMR 0805022.

Publications

T. Cool,* A. Bartol,* M. Kasenga,* K. Modi, and R. E. García. "Gibbs: Symbolic Computation of Thermodynamic Properties and Phase Equilibria." CALPHAD: Computer Coupling of Phase Diagrams and Thermochemistry. (34) 393-404, 2010. DOI:10.1016/j.calphad.2010.07.005

Cite this work

Researchers should cite this work as follows:

  • Thomas Cool; R. Edwin García; Alex Bartol (2011), "Gibbs," http://nanohub.org/resources/gibbs. (DOI: 10.4231/D30Z70W7G).

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