CaTCalc: New thermodynamic equilibrium calculation software AITranslate

Basic Information:

DOI：https://doi.org/10.1016/j.calphad.2008.09.015

Chinese Library Classification Number:

Citation Information:

New thermochemical software, CaTCalc, has been developed on the basis of the successful development of an algorithm that simultaneously settles two fundamental difficulties in the thermodynamic equilibrium calculation. The first one is related to singularity or loss of trailing digits in the numerical processing of the mass balance equations, and the other to the global minimization. Both difficulties must be solved, for instance, for ceramics system or when reaction with a gas is to be considered. CaTCalc features reliable calculations with almost full functionalities, such as phase diagram mapping, liquidus projection, etc., and is suitable for complex chemical equilibrium analyses on general systems.