Thermo-Calc

Thermo-Calc (Sundman et al. 1985, Andersson et al. 2002). ft features a wide spectrum of thermodynamic models, databases and modules making it possible to perform calculations on most problems involving phase equilibria (phase transformation, stable and metastable equilibria, etc.). The calculations are performed using databases produced by an expert evaluation of experimental data. There are thermodynamic databases available for many different systems and applications. 

DICTRA (Diffusion simulation software) (Borgenstam et al. 2000). DICTRA (coupled with Thermo-Calc) is a software for the simulation of diffusion in multi-component alloy systems (processes which can be simulated are for example the homogenization of alloys, micro-segregation during solidification, carburizing, and decarburizing, of steels, etc.). 

Thermo Calc, http //www.thetmocalc.com/Products/Databases/TC datahas.html Chemsage, http //gttserv.lth.rwth-aachen.de/cg/Software/IndexFrame.htm FACT, http //gttserv.lth.rwth-aachen.de/ cg/Data/FACT/IndexFrame.htm. 

The PARROT programme uses the Poly-3 subroutine in Thermo-Calc to calculate Gibbs energies of the various phases and find the equilibrium state. In such equilibrium calculations the temperature, pressiue and chemical potentials are treated as independent variables, and preselected state variables are used to define the conditions for an equilibrium calculation. The dependent state variables, i.e., the responses to the system, can then be given as a function of the independent state variable and the model parameters. It is thus possible to use almost any type of experimental information in the evaluation of the model parameters. 

These programs are able to model the geological systems soil/rock-aqueous solution systems that is the concentration and distribution of the thermodynamically stable species can be determined based on the total concentrations of the components and the parameters just mentioned. In addition, the programs can also be used to estimate thermodynamic equilibrium constants and/or surface parameters from the concentrations of the species determined through experiments. Thermodynamic equilibrium constants can be found in tables (Pourbaix 1966) or databases (e.g., Common Thermodynamic Database Project, CHESS, MINTEQ, Visual MINTEQ, NEA Thermodynamical Data Base Project (TDB), JESS, Thermo-Calc Databases). Some programs (e.g., NETPATH, PHREEQC) also consider the flowing parameters. 

There are many computational programs available nowadays to construct PZD. Some of these can be used online by Internet, covering the costs of services, like the Thermo-Calc [41] or... 

Thermo-mechanical parameters were calculated for both states of steel, and were calculated for lower and higher temperature region. The border between the two was determined as the temperature, where MC-type carbides start to precipitate. This was determined using Thermo-Calc calculations. This was confirmed by good correlation between calculated and measured values of themo-mechanical parameters. 

Calculations with the Thermo Calc system using the SSUB database were performed in order to predict the stable species under conditions which may... 

Thermo-Calc, Thermo-Calc Software Inc., Stockholm (Sweden). 

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