CaTCalc:
The Chemical and Thermodynamic Equilibrium Calculator

*CaTCalcSE Basic version

Abstract

CaTCalc is a software that determine chemical thermodynamic equilibrium by the Gibbs Energy minimization. Several similar software have been developed to date, but there remain some difficulties that needs precautions to make correct calculation. These are not easily understood by the non-expert end-users, and the false results are not easily recognized. Some examples of the problem are shown below. The present software, CaTCalc, is being developed to improve these problems, and it is just a "software tool" which is sufficiently reliable for practical use with easy-to-use user-interface. It is suitable to analyze thermodynamic issues in various material-related research works. The important features are summarized as follows:

  1. New algorithm has been developed which is reliable and essencialy free from the problem due to loss of trailing digits. Especially it is suitable for ceramics system or those with gas phase of minor component, along with metallic systems.
  2. Non-ideal solution models based on the SGTE format type is accepted. High reliability for the global minimization is also atained.
  3. Easy-to-use uniform user interface.
  4. Most of the important functionalities, such as phase diagram mapping, potential diagrams, liquidus projection, univariant line projection, solidification simulation, etc are available.

CaTCalc main view


CaTCalcSE Basic

Examples of the difficult cases(detailed site)

The example of calculating the state chart calculated with software has been enumerated. Please refer.

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