Gibbs: Phase equilibria and symbolic computation of thermodynamic properties

Abstract

A general purpose open source, Python-based framework, Gibbs , is presented to perform multiphysical equilibrium calculations of material properties. The developed architecture allows to prototype symbolic and numerical representations of materials by starting from analytic models, tabulated experimental data, or Thermo-Calc data files. These constructions are based on the addition of arbitrary energy contributions that range from the traditional thermochemical to mechanical and surface tension. Gibbs seamlessly interfaces with FiPy to prototype interdiffusion and microstructural evolution (phase field) models. Through its flexible Graphical User Interface, Gibbs allows rapid deployment of computational thermodynamic applications with intuitive user interfaces, and through the developed viewers, direct visualization and analysis of data can be readily performed for those physical properties that are relevant for the problem at hand. Example applications to chemically homogeneous ferroelectrics and two component (binary) solids are presented.