Research Institute of Computational Thermodynamics, Inc.
Overview
CaTCalc is software that performs thermodynamic equilibrium calculations using the Gibbs Energy minimization method. As a tool to be used in research, it was developed with particular emphasis on reliability. It has the following features.

A highly reliable algorithm that considers problems such as information omission in numerical calculations in detail. Not only metal systems, but also general systems such as gases, ceramics, and aqueous solutions can be calculated correctly.

Nonideal solution conforming to SGTE format, support for various solution models. Ensures high reliability even for global minimization problems.

Easytounderstand unified operability.

Equipped with various calculation functions such as state diagram, characteristic diagram, liquid phase diagram, creation calculation of multidimensional univariant line projection, target calculation function, solidification simulation, etc.
Feature
Thermodynamic equilibrium calculation is one of the nonlinear minimization problems for which robust and stable calculation is difficult in general. Calculations for metal systems composed of elements are relatively easy and stable, but calculations for compound systems such as ceramics and intermetallic compounds, and even for metal systems, such as pseudobinary phase diagrams calculations, are difficult problems.
The reason for the problem is because chemical potentials of elements are not fully determined by the usual Gibbs energy minimization (GEM). An example is the single phase SiO2 system. When the solid SiO2 is the only stable phase in the SiO system, then the tangent plane cannot be fixed because the overall Gibbs energy function bends steeply at the composition of SiO2, and the chemical potentials of Si and O are not definitely determined. However, chemical potentials of system elements are actually needed in equilibrium calculation to determine the correct set of active stable phases. If they are not available, stable calculation is very difficult.
CaTCalc determines all element chemical potentials by assuming lowpressure vapor phase that are in equilibrium with the SiO2 solid phase in such cases. The method gives physically correct chemical potentials when the gas phase becomes active when the pressure is sufficiently lowered, or when an inert gas is introduced to the system. The algorithm makes calculation very stable and robust in general.
Figures 1 and 2 are examples of phase diagrams that are difficlut to calculate without the method discribe above.
Fig.1 Phase diagram of the Ca2SiO4Mg2SiO4 system.
Fig.2 Phase diagram of the Fe7C3Cr7C3 system.